Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_tetrahydrofuran.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APFD_opt_tetrahydrofuran.log Initial command: /opt/g16/l1.exe "/tmp/Gau-72486.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= 72488. 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 7-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=tetrahydrofuran) ---------------------------------------------------------------------- 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=20,74=-44,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=20/2; 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=20,74=-44,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=20/2; 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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ 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 = 0.00932 SCF Done: E(RAPFD) = -1794.26007472 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01189 -24.77700 -24.76666 -19.19644 -14.47509 Alpha occ. eigenvalues -- -14.41182 -14.38064 -14.37717 -14.37413 -10.31630 Alpha occ. eigenvalues -- -10.31257 -10.30058 -10.29081 -10.28813 -10.27035 Alpha occ. eigenvalues -- -10.26838 -10.26428 -10.26393 -10.26270 -10.25622 Alpha occ. eigenvalues -- -10.24945 -10.24409 -10.24253 -10.24140 -10.23810 Alpha occ. eigenvalues -- -10.23515 -10.23447 -10.23371 -10.23050 -10.22803 Alpha occ. eigenvalues -- -10.20336 -8.02824 -5.97467 -5.97105 -5.96837 Alpha occ. eigenvalues -- -1.26086 -1.25567 -1.12217 -1.06086 -1.00159 Alpha occ. eigenvalues -- -0.94071 -0.93245 -0.90014 -0.89884 -0.87664 Alpha occ. eigenvalues -- -0.84662 -0.82879 -0.81811 -0.79108 -0.78400 Alpha occ. eigenvalues -- -0.78327 -0.76410 -0.74705 -0.69076 -0.67431 Alpha occ. eigenvalues -- -0.65680 -0.65607 -0.65400 -0.64247 -0.62343 Alpha occ. eigenvalues -- -0.61640 -0.60468 -0.58231 -0.57420 -0.56253 Alpha occ. eigenvalues -- -0.55674 -0.55282 -0.53484 -0.53240 -0.51318 Alpha occ. eigenvalues -- -0.50997 -0.49896 -0.49220 -0.48835 -0.48180 Alpha occ. eigenvalues -- -0.47831 -0.47014 -0.46308 -0.45993 -0.45432 Alpha occ. eigenvalues -- -0.44936 -0.44722 -0.44548 -0.44319 -0.43604 Alpha occ. eigenvalues -- -0.42613 -0.41688 -0.41359 -0.40393 -0.40183 Alpha occ. eigenvalues -- -0.38825 -0.38602 -0.38223 -0.37744 -0.37516 Alpha occ. eigenvalues -- -0.37271 -0.37108 -0.36890 -0.36404 -0.35840 Alpha occ. eigenvalues -- -0.34592 -0.33863 -0.31640 -0.30959 -0.30504 Alpha occ. eigenvalues -- -0.30212 -0.29396 -0.28699 -0.28300 -0.28127 Alpha occ. eigenvalues -- -0.27355 -0.25989 -0.23930 Alpha virt. eigenvalues -- -0.06592 -0.03175 -0.01772 -0.01595 -0.00728 Alpha virt. eigenvalues -- -0.00378 0.01240 0.03272 0.03658 0.04290 Alpha virt. eigenvalues -- 0.08147 0.08826 0.10154 0.10674 0.10857 Alpha virt. eigenvalues -- 0.12493 0.12889 0.13194 0.13827 0.14533 Alpha virt. eigenvalues -- 0.14859 0.15310 0.15520 0.15771 0.16821 Alpha virt. eigenvalues -- 0.17297 0.17473 0.17588 0.18127 0.18468 Alpha virt. eigenvalues -- 0.18929 0.19810 0.20334 0.20848 0.21293 Alpha virt. eigenvalues -- 0.21763 0.22160 0.22409 0.23626 0.24481 Alpha virt. eigenvalues -- 0.25189 0.25351 0.26045 0.27090 0.27467 Alpha virt. eigenvalues -- 0.29029 0.30112 0.30376 0.30628 0.32311 Alpha virt. eigenvalues -- 0.32995 0.33644 0.34387 0.35444 0.36783 Alpha virt. eigenvalues -- 0.37898 0.38143 0.38966 0.39967 0.40548 Alpha virt. eigenvalues -- 0.43597 0.43752 0.44233 0.45350 0.48304 Alpha virt. eigenvalues -- 0.48782 0.50039 0.50392 0.51011 0.51873 Alpha virt. eigenvalues -- 0.51947 0.52195 0.52643 0.53452 0.54169 Alpha virt. eigenvalues -- 0.54250 0.54588 0.54993 0.55404 0.56279 Alpha virt. eigenvalues -- 0.56667 0.57558 0.57773 0.58409 0.58436 Alpha virt. eigenvalues -- 0.58634 0.59250 0.59498 0.59899 0.60380 Alpha virt. eigenvalues -- 0.61289 0.61342 0.62137 0.62278 0.63370 Alpha virt. eigenvalues -- 0.63835 0.64587 0.65314 0.65754 0.65931 Alpha virt. eigenvalues -- 0.66001 0.66490 0.66657 0.67253 0.68050 Alpha virt. eigenvalues -- 0.68874 0.70208 0.71258 0.71917 0.72864 Alpha virt. eigenvalues -- 0.72943 0.73892 0.74745 0.75219 0.76216 Alpha virt. eigenvalues -- 0.76889 0.77343 0.78389 0.78726 0.79106 Alpha virt. eigenvalues -- 0.79322 0.79750 0.80086 0.80922 0.81370 Alpha virt. eigenvalues -- 0.81987 0.82681 0.82771 0.83263 0.83778 Alpha virt. eigenvalues -- 0.84192 0.84523 0.84859 0.85924 0.86405 Alpha virt. eigenvalues -- 0.87040 0.87347 0.88276 0.88518 0.88650 Alpha virt. eigenvalues -- 0.88956 0.89632 0.90555 0.90658 0.91389 Alpha virt. eigenvalues -- 0.92279 0.93563 0.93784 0.95128 0.95708 Alpha virt. eigenvalues -- 0.95873 0.96937 0.98313 0.98486 0.99128 Alpha virt. eigenvalues -- 1.00035 1.00141 1.00918 1.02086 1.02543 Alpha virt. eigenvalues -- 1.04220 1.04672 1.05490 1.07496 1.09041 Alpha virt. eigenvalues -- 1.10004 1.11731 1.12586 1.13218 1.14093 Alpha virt. eigenvalues -- 1.15404 1.15876 1.16905 1.17074 1.18066 Alpha virt. eigenvalues -- 1.19227 1.19764 1.21234 1.21886 1.22271 Alpha virt. eigenvalues -- 1.23203 1.23430 1.24193 1.25524 1.26971 Alpha virt. eigenvalues -- 1.27992 1.28790 1.29469 1.31003 1.31476 Alpha virt. eigenvalues -- 1.32019 1.32593 1.34486 1.35300 1.36048 Alpha virt. eigenvalues -- 1.36821 1.36937 1.37288 1.37853 1.38255 Alpha virt. eigenvalues -- 1.38574 1.39100 1.39677 1.39994 1.41599 Alpha virt. eigenvalues -- 1.43023 1.43237 1.43628 1.44676 1.45557 Alpha virt. eigenvalues -- 1.46082 1.47672 1.48618 1.49323 1.50224 Alpha virt. eigenvalues -- 1.51713 1.52142 1.52183 1.53535 1.54432 Alpha virt. eigenvalues -- 1.57446 1.59494 1.60984 1.62672 1.62950 Alpha virt. eigenvalues -- 1.64589 1.65941 1.67567 1.68701 1.70425 Alpha virt. eigenvalues -- 1.72162 1.73138 1.74891 1.75095 1.75318 Alpha virt. eigenvalues -- 1.76488 1.77015 1.77330 1.78680 1.79625 Alpha virt. eigenvalues -- 1.80292 1.80662 1.80946 1.81444 1.81951 Alpha virt. eigenvalues -- 1.82388 1.83092 1.84924 1.85678 1.86216 Alpha virt. eigenvalues -- 1.87450 1.88481 1.89105 1.90119 1.91418 Alpha virt. eigenvalues -- 1.91634 1.92486 1.92897 1.93230 1.93282 Alpha virt. eigenvalues -- 1.93587 1.94090 1.95411 1.95901 1.96623 Alpha virt. eigenvalues -- 1.96823 1.97821 1.98093 1.98829 2.00187 Alpha virt. eigenvalues -- 2.00888 2.01438 2.02620 2.04059 2.05120 Alpha virt. eigenvalues -- 2.05494 2.06199 2.06547 2.06818 2.08292 Alpha virt. eigenvalues -- 2.09105 2.09763 2.10677 2.11080 2.11916 Alpha virt. eigenvalues -- 2.12380 2.12923 2.14972 2.15342 2.16130 Alpha virt. eigenvalues -- 2.18166 2.18919 2.20917 2.22041 2.22788 Alpha virt. eigenvalues -- 2.24038 2.24631 2.24867 2.25718 2.26228 Alpha virt. eigenvalues -- 2.27190 2.27687 2.28205 2.28920 2.29471 Alpha virt. eigenvalues -- 2.30004 2.31059 2.31480 2.33008 2.33095 Alpha virt. eigenvalues -- 2.35307 2.35466 2.35650 2.37254 2.37875 Alpha virt. eigenvalues -- 2.39262 2.39798 2.40115 2.41019 2.41523 Alpha virt. eigenvalues -- 2.42297 2.44181 2.45322 2.45974 2.46819 Alpha virt. eigenvalues -- 2.47850 2.48978 2.49223 2.50261 2.50452 Alpha virt. eigenvalues -- 2.50943 2.52492 2.53916 2.54199 2.55626 Alpha virt. eigenvalues -- 2.56696 2.57146 2.58054 2.58471 2.58562 Alpha virt. eigenvalues -- 2.58841 2.59526 2.60174 2.61218 2.61529 Alpha virt. eigenvalues -- 2.62083 2.64333 2.64729 2.65983 2.66218 Alpha virt. eigenvalues -- 2.67086 2.68888 2.69465 2.69786 2.70073 Alpha virt. eigenvalues -- 2.72099 2.73202 2.74990 2.75797 2.76253 Alpha virt. eigenvalues -- 2.77582 2.78762 2.79625 2.80453 2.82439 Alpha virt. eigenvalues -- 2.83392 2.83705 2.84503 2.87103 2.89007 Alpha virt. eigenvalues -- 2.89906 2.91573 2.91774 2.94153 2.95066 Alpha virt. eigenvalues -- 2.97934 2.98418 3.02396 3.05092 3.05357 Alpha virt. eigenvalues -- 3.05826 3.07048 3.09083 3.11071 3.13167 Alpha virt. eigenvalues -- 3.14280 3.18562 3.19639 3.19975 3.20354 Alpha virt. eigenvalues -- 3.24561 3.25933 3.27008 3.31041 3.32475 Alpha virt. eigenvalues -- 3.36061 3.36572 3.39467 3.40751 3.46612 Alpha virt. eigenvalues -- 3.47367 3.48035 3.48571 3.50923 3.52634 Alpha virt. eigenvalues -- 3.54637 3.56579 3.57952 3.78784 3.82164 Alpha virt. eigenvalues -- 3.84446 3.97512 4.04087 4.06642 4.09424 Alpha virt. eigenvalues -- 4.10209 4.11078 4.14958 4.16406 4.16714 Alpha virt. eigenvalues -- 4.19117 4.19715 4.24814 4.29141 4.33052 Alpha virt. eigenvalues -- 4.37428 4.38487 4.42929 4.43522 4.45013 Alpha virt. eigenvalues -- 4.45549 4.49917 4.53806 4.61912 4.64867 Alpha virt. eigenvalues -- 4.65554 4.77549 4.87898 4.91830 5.33217 Alpha virt. eigenvalues -- 5.73098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.346498 -0.000065 -0.000000 0.000003 0.000041 -0.082617 2 F -0.000065 9.109728 -0.000001 0.000014 -0.001176 -0.000000 3 F -0.000000 -0.000001 9.081192 0.000000 -0.000000 -0.000000 4 O 0.000003 0.000014 0.000000 8.224075 -0.005556 0.003611 5 N 0.000041 -0.001176 -0.000000 -0.005556 6.766906 0.000012 6 N -0.082617 -0.000000 -0.000000 0.003611 0.000012 6.893415 7 N -0.000002 -0.000006 -0.000000 -0.016954 0.257973 0.000003 8 N 0.000000 0.000017 -0.000000 -0.000015 -0.075948 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002829 -0.000066 0.000000 0.223724 -0.040938 -0.004017 11 C -0.064532 -0.005520 -0.000000 -0.063203 0.003893 -0.065202 12 C 0.002947 -0.001848 -0.000000 -0.044300 0.233306 -0.003890 13 C -0.000245 -0.057751 0.000014 -0.055106 -0.012608 0.000050 14 C 0.003538 0.000088 -0.000000 -0.003578 -0.000092 -0.006718 15 C 0.292448 -0.000041 0.000000 -0.004197 0.000408 0.442381 16 C -0.000061 0.267681 0.003340 0.003193 -0.000744 -0.000002 17 C 0.000004 0.003035 0.003229 -0.007818 0.000804 0.000003 18 C -0.089390 -0.000000 -0.000000 0.000338 -0.000006 0.428970 19 C -0.000001 -0.037539 -0.037212 -0.000052 -0.000054 0.000000 20 C -0.000000 -0.000035 -0.041039 0.000938 0.000007 0.000000 21 C -0.000002 0.000426 0.000000 -0.000222 0.380016 -0.000000 22 C 0.317188 0.000000 0.000000 -0.000013 -0.000001 -0.109156 23 C -0.000000 0.002549 0.288175 -0.000015 0.000026 0.000000 24 C 0.003117 -0.000000 -0.000000 0.000029 -0.000000 -0.069359 25 C 0.000000 -0.000001 0.000000 0.000227 -0.109963 -0.000000 26 C 0.000240 0.000000 0.000000 0.000000 0.000000 0.004696 27 C 0.000136 -0.000000 0.000000 -0.000155 0.000000 -0.008327 28 C 0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000119 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 -0.000967 0.012221 0.000000 0.003119 0.000003 0.003762 33 H -0.002090 0.000183 0.000000 -0.000411 -0.035696 0.002061 34 H 0.001735 0.011158 0.000000 0.003497 -0.032807 0.000194 35 H 0.000241 -0.000002 -0.000000 0.007576 -0.000002 0.007812 36 H -0.000168 0.000005 0.000000 -0.000408 -0.000001 0.000269 37 H 0.000893 -0.000000 0.000000 0.000210 0.000001 -0.000255 38 H 0.000012 0.000002 0.000000 0.287022 -0.008417 0.000019 39 H 0.000000 -0.000019 -0.000021 0.020732 0.000045 -0.000000 40 H 0.000000 -0.000525 -0.001565 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000926 0.000004 -0.000001 -0.000000 42 H -0.000001 0.001727 -0.000000 0.000001 -0.042069 0.000000 43 H -0.028973 0.000000 -0.000000 -0.000000 0.000000 0.003929 44 H 0.000000 -0.000000 0.000000 0.000005 0.005068 -0.000000 45 H -0.000047 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000122 -0.000000 -0.000000 0.000677 -0.000000 0.016879 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 -0.002829 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-0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000005 0.000000 0.000677 -0.000000 -0.000000 5 N 0.000000 0.005068 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003929 -0.000000 0.000009 0.016879 0.000001 -0.000003 7 N 0.000000 -0.047601 0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040438 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000550 0.000527 10 C 0.000001 0.000006 -0.000000 0.000002 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000073 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 0.002422 -0.000000 -0.000001 -0.000446 -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 -0.005982 0.000000 -0.010057 -0.011185 -0.000162 -0.000156 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 0.006074 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363842 -0.000000 0.004600 0.000675 0.000003 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C -0.005409 0.000000 -0.034596 -0.040290 0.002612 0.002858 25 C 0.000000 0.404451 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002440 -0.000000 0.373902 0.004620 -0.027741 0.000467 27 C -0.000178 0.000000 0.004613 0.374978 0.000519 -0.028118 28 C 0.000063 -0.000000 -0.032271 0.000395 0.379467 0.003932 29 C 0.000002 -0.000000 0.000474 -0.033715 0.003866 0.380274 30 C 0.000000 0.000000 0.003379 0.003537 -0.039395 -0.040431 31 C 0.000000 0.000000 -0.000196 -0.000176 -0.005332 -0.005524 32 H -0.000003 -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 0.000183 0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000001 0.000000 0.000000 38 H 0.000000 -0.000030 -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 -0.000104 -0.000000 -0.000000 0.000000 0.000000 43 H 0.466106 -0.000000 0.002078 -0.000010 -0.000001 0.000000 44 H -0.000000 0.499489 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002078 -0.000000 0.535548 -0.000130 -0.004164 0.000015 46 H -0.000010 -0.000000 -0.000130 0.519530 0.000014 -0.004128 47 H -0.000001 0.000000 -0.004164 0.000014 0.518865 -0.000133 48 H 0.000000 0.000000 0.000015 -0.004128 -0.000133 0.520139 Mulliken charges: 1 1 S 0.302808 2 F -0.304237 3 F -0.295187 4 O -0.576993 5 N -0.282431 6 N -0.459222 7 N -0.326014 8 N -0.507426 9 N -0.533154 10 C 0.218666 11 C -0.149564 12 C -0.121988 13 C -0.010755 14 C -0.381685 15 C 0.034576 16 C 0.339918 17 C -0.149200 18 C 0.255295 19 C -0.241561 20 C -0.191648 21 C 0.272806 22 C -0.391600 23 C 0.362638 24 C 0.053440 25 C 0.207884 26 C -0.156178 27 C -0.145340 28 C -0.118268 29 C -0.113068 30 C 0.041445 31 C 0.278771 32 H 0.162143 33 H 0.198077 34 H 0.183076 35 H 0.164702 36 H 0.143776 37 H 0.144837 38 H 0.349433 39 H 0.162967 40 H 0.178313 41 H 0.164967 42 H 0.195423 43 H 0.199711 44 H 0.173194 45 H 0.156846 46 H 0.168498 47 H 0.171030 48 H 0.170280 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.302808 2 F -0.304237 3 F -0.295187 4 O -0.227559 5 N -0.282431 6 N -0.459222 7 N -0.326014 8 N -0.507426 9 N -0.533154 10 C 0.218666 11 C 0.012579 12 C 0.259165 13 C -0.010755 14 C 0.071630 15 C 0.034576 16 C 0.339918 17 C 0.013767 18 C 0.255295 19 C -0.063249 20 C -0.026681 21 C 0.468229 22 C -0.191889 23 C 0.362638 24 C 0.053440 25 C 0.381078 26 C 0.000668 27 C 0.023158 28 C 0.052762 29 C 0.057211 30 C 0.041445 31 C 0.278771 Electronic spatial extent (au): = 17105.0740 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0445 Y= -3.2392 Z= 5.1779 Tot= 7.9215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.9799 YY= -189.4125 ZZ= -165.8070 XY= -4.9812 XZ= 25.9520 YZ= -5.6403 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5801 YY= 11.9873 ZZ= 35.5928 XY= -4.9812 XZ= 25.9520 YZ= -5.6403 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -580.1994 YYY= 14.4917 ZZZ= -39.4185 XYY= 6.9042 XXY= -150.4788 XXZ= 223.3979 XZZ= -31.6379 YZZ= 14.2880 YYZ= -34.0740 XYZ= 22.6401 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24903.9308 YYYY= -2753.9450 ZZZZ= -1958.5003 XXXY= -658.5782 XXXZ= 1652.6273 YYYX= 366.4288 YYYZ= 98.3152 ZZZX= 64.2081 ZZZY= 176.0770 XXYY= -3810.7993 XXZZ= -3360.0895 YYZZ= -783.9947 XXYZ= 114.5435 YYXZ= 58.9329 ZZXY= -31.7458 N-N= 3.115584550368D+03 E-N=-1.043131425294D+04 KE= 1.781317733354D+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 0.000991201 0.000479770 -0.001144361 2 9 -0.000323889 0.000050255 -0.001551563 3 9 -0.002017106 -0.000164601 -0.000551934 4 8 0.001135992 0.001135113 -0.001430892 5 7 -0.001793206 0.000691819 0.000618059 6 7 0.000733875 0.000312216 -0.001632657 7 7 -0.000846468 0.001100733 0.000312613 8 7 -0.000330790 0.000977314 -0.000966830 9 7 0.001100508 0.000386828 -0.000536901 10 6 -0.001106995 -0.000673634 0.001734576 11 6 -0.000444413 -0.000008874 0.000456490 12 6 0.000235700 -0.001022604 0.000732132 13 6 0.000274280 0.000119416 -0.000452898 14 6 -0.000149010 -0.000002728 0.000362037 15 6 -0.001540975 -0.000620019 0.001974282 16 6 0.000358523 -0.000328966 0.001876142 17 6 0.000549053 0.000004872 0.000197003 18 6 0.000200588 -0.000075668 0.000608781 19 6 -0.000718017 -0.000023608 -0.000037983 20 6 -0.000882488 0.000118475 -0.000782476 21 6 0.001632944 -0.003638987 0.002441051 22 6 -0.000047415 -0.000179713 0.000122087 23 6 0.002977593 0.000160862 0.000957167 24 6 -0.000609787 -0.000017444 0.000221562 25 6 0.001127873 0.001283605 -0.002622294 26 6 0.000479183 -0.000461571 0.001061401 27 6 0.000345246 0.000084859 -0.000220354 28 6 0.001140617 -0.000086996 0.000675628 29 6 -0.000223138 0.000623625 -0.001878830 30 6 -0.000215452 -0.000084050 0.000138946 31 6 -0.001955544 -0.000623534 0.000783832 32 1 0.000364360 -0.000006674 -0.000402945 33 1 -0.000310922 0.000299553 0.000346446 34 1 0.000214350 0.000297512 -0.000216329 35 1 -0.000125544 -0.000411768 -0.000351890 36 1 0.000110562 -0.000058254 -0.000042938 37 1 -0.000124686 0.000077702 0.000019781 38 1 -0.000530314 -0.000162665 -0.000387598 39 1 -0.000532862 0.000145322 -0.000343752 40 1 0.000075933 -0.000031487 0.000234262 41 1 0.000269676 0.000038061 -0.000221270 42 1 0.000281083 -0.000047729 0.000108106 43 1 -0.000007449 -0.000131171 0.000296608 44 1 0.000083868 0.000079632 -0.000269039 45 1 0.000205340 0.000269994 -0.000246754 46 1 0.000675203 0.000360304 -0.000384479 47 1 -0.000325590 -0.000195522 0.000424738 48 1 -0.000401491 -0.000039574 -0.000026761 ------------------------------------------------------------------- Cartesian Forces: Max 0.003638987 RMS 0.000856298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180435 RMS 0.000544292 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=-4.37015322D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06446201 RMS(Int)= 0.00096051 Iteration 2 RMS(Cart)= 0.00183058 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31126 -0.00078 0.00000 -0.00254 -0.00254 3.30872 R2 3.24101 -0.00083 0.00000 -0.00280 -0.00280 3.23821 R3 2.56331 -0.00157 0.00000 -0.00293 -0.00293 2.56038 R4 2.53085 0.00210 0.00000 0.00365 0.00365 2.53450 R5 2.65583 0.00208 0.00000 0.00463 0.00463 2.66046 R6 1.84507 -0.00004 0.00000 -0.00007 -0.00007 1.84500 R7 2.55118 0.00148 0.00000 0.00238 0.00238 2.55356 R8 2.72685 0.00037 0.00000 0.00095 0.00095 2.72779 R9 2.53853 -0.00192 0.00000 -0.00353 -0.00353 2.53500 R10 2.44670 0.00209 0.00000 0.00322 0.00322 2.44992 R11 2.59736 0.00132 0.00000 0.00280 0.00280 2.60016 R12 2.50224 -0.00075 0.00000 -0.00126 -0.00125 2.50099 R13 2.49533 0.00318 0.00000 0.00534 0.00534 2.50067 R14 2.55548 0.00136 0.00000 0.00276 0.00276 2.55824 R15 2.19739 0.00128 0.00000 0.00102 0.00102 2.19841 R16 2.94261 0.00050 0.00000 0.00184 0.00184 2.94445 R17 2.92779 0.00039 0.00000 0.00142 0.00142 2.92921 R18 2.89442 0.00011 0.00000 0.00037 0.00037 2.89480 R19 2.89041 0.00024 0.00000 0.00080 0.00080 2.89122 R20 2.83781 0.00060 0.00000 0.00186 0.00186 2.83967 R21 2.07090 -0.00050 0.00000 -0.00146 -0.00146 2.06944 R22 2.06515 -0.00020 0.00000 -0.00058 -0.00058 2.06457 R23 2.05822 -0.00037 0.00000 -0.00105 -0.00105 2.05716 R24 2.63488 0.00035 0.00000 0.00076 0.00076 2.63564 R25 2.63731 0.00058 0.00000 0.00128 0.00128 2.63859 R26 2.06135 0.00001 0.00000 0.00002 0.00002 2.06136 R27 2.06607 -0.00008 0.00000 -0.00022 -0.00022 2.06585 R28 2.06586 -0.00010 0.00000 -0.00030 -0.00030 2.06555 R29 2.61794 0.00014 0.00000 0.00027 0.00027 2.61820 R30 2.62914 0.00024 0.00000 0.00052 0.00052 2.62966 R31 2.04954 -0.00009 0.00000 -0.00025 -0.00025 2.04930 R32 2.59475 -0.00004 0.00000 -0.00018 -0.00019 2.59457 R33 2.77344 0.00024 0.00000 0.00067 0.00067 2.77411 R34 2.62500 0.00006 0.00000 0.00010 0.00010 2.62510 R35 2.04794 0.00012 0.00000 0.00035 0.00035 2.04829 R36 2.62319 0.00016 0.00000 0.00032 0.00032 2.62351 R37 2.04950 0.00013 0.00000 0.00036 0.00036 2.04986 R38 2.04260 -0.00000 0.00000 -0.00001 -0.00001 2.04260 R39 2.04270 0.00022 0.00000 0.00062 0.00062 2.04332 R40 2.64961 0.00097 0.00000 0.00213 0.00213 2.65175 R41 2.65058 0.00127 0.00000 0.00279 0.00279 2.65337 R42 2.04269 0.00025 0.00000 0.00068 0.00068 2.04337 R43 2.61879 -0.00021 0.00000 -0.00042 -0.00042 2.61837 R44 2.05218 -0.00033 0.00000 -0.00093 -0.00093 2.05125 R45 2.61991 -0.00038 0.00000 -0.00081 -0.00081 2.61910 R46 2.05076 -0.00037 0.00000 -0.00104 -0.00104 2.04973 R47 2.65004 0.00096 0.00000 0.00214 0.00214 2.65218 R48 2.05113 -0.00005 0.00000 -0.00013 -0.00013 2.05100 R49 2.64876 0.00064 0.00000 0.00141 0.00141 2.65017 R50 2.05131 0.00000 0.00000 0.00001 0.00001 2.05132 R51 2.70200 -0.00091 0.00000 -0.00221 -0.00221 2.69979 A1 1.55854 0.00094 0.00000 0.00282 0.00283 1.56136 A2 1.86284 -0.00001 0.00000 -0.00007 -0.00007 1.86277 A3 2.08935 0.00003 0.00000 0.00069 0.00068 2.09003 A4 1.91052 0.00056 0.00000 0.00184 0.00183 1.91235 A5 2.27037 -0.00058 0.00000 -0.00178 -0.00178 2.26859 A6 1.95850 -0.00062 0.00000 -0.00134 -0.00134 1.95716 A7 1.78835 0.00134 0.00000 0.00452 0.00452 1.79287 A8 1.78799 0.00112 0.00000 0.00629 0.00629 1.79428 A9 1.87845 0.00052 0.00000 0.00504 0.00504 1.88348 A10 1.89977 0.00005 0.00000 0.00117 0.00116 1.90093 A11 1.93772 -0.00044 0.00000 -0.00395 -0.00395 1.93377 A12 1.92295 -0.00034 0.00000 -0.00111 -0.00111 1.92184 A13 1.90533 -0.00007 0.00000 -0.00118 -0.00118 1.90414 A14 1.91929 0.00028 0.00000 0.00012 0.00012 1.91940 A15 1.93723 0.00026 0.00000 0.00361 0.00359 1.94083 A16 1.94249 0.00016 0.00000 0.00435 0.00433 1.94682 A17 1.85767 -0.00010 0.00000 -0.00229 -0.00228 1.85539 A18 1.92405 0.00001 0.00000 0.00262 0.00259 1.92664 A19 1.91431 -0.00033 0.00000 -0.00666 -0.00666 1.90765 A20 1.88616 -0.00003 0.00000 -0.00219 -0.00219 1.88397 A21 1.91935 -0.00032 0.00000 -0.00132 -0.00132 1.91802 A22 1.90372 -0.00027 0.00000 -0.00343 -0.00343 1.90029 A23 1.88482 0.00013 0.00000 0.00034 0.00034 1.88516 A24 1.89269 0.00051 0.00000 0.00412 0.00412 1.89681 A25 1.95476 0.00013 0.00000 0.00161 0.00161 1.95637 A26 1.90801 -0.00020 0.00000 -0.00152 -0.00152 1.90649 A27 2.14643 -0.00046 0.00000 -0.00189 -0.00190 2.14454 A28 2.10262 0.00042 0.00000 0.00163 0.00163 2.10425 A29 2.03412 0.00004 0.00000 0.00026 0.00027 2.03439 A30 1.91479 0.00084 0.00000 0.00594 0.00594 1.92072 A31 1.92909 0.00001 0.00000 -0.00031 -0.00031 1.92878 A32 1.92470 -0.00022 0.00000 -0.00171 -0.00171 1.92299 A33 1.90091 -0.00036 0.00000 -0.00161 -0.00162 1.89929 A34 1.89792 -0.00023 0.00000 -0.00068 -0.00068 1.89724 A35 1.89592 -0.00005 0.00000 -0.00172 -0.00172 1.89419 A36 1.98406 -0.00045 0.00000 -0.00125 -0.00125 1.98280 A37 2.12271 -0.00015 0.00000 -0.00079 -0.00080 2.12191 A38 2.17619 0.00060 0.00000 0.00221 0.00219 2.17838 A39 2.08204 -0.00012 0.00000 -0.00047 -0.00047 2.08157 A40 2.04519 0.00013 0.00000 0.00050 0.00050 2.04569 A41 2.15592 -0.00001 0.00000 -0.00000 -0.00001 2.15591 A42 2.13173 0.00002 0.00000 0.00026 0.00026 2.13199 A43 2.05084 0.00063 0.00000 0.00387 0.00387 2.05470 A44 2.10059 -0.00065 0.00000 -0.00410 -0.00410 2.09649 A45 2.00078 0.00019 0.00000 0.00087 0.00086 2.00164 A46 2.07047 0.00106 0.00000 0.00422 0.00422 2.07468 A47 2.21180 -0.00125 0.00000 -0.00501 -0.00501 2.20678 A48 2.05019 -0.00026 0.00000 -0.00121 -0.00121 2.04897 A49 2.11262 -0.00009 0.00000 -0.00076 -0.00076 2.11186 A50 2.12038 0.00035 0.00000 0.00197 0.00197 2.12235 A51 2.06878 -0.00040 0.00000 -0.00175 -0.00175 2.06703 A52 2.12448 -0.00013 0.00000 -0.00120 -0.00120 2.12328 A53 2.08992 0.00053 0.00000 0.00295 0.00295 2.09287 A54 1.92990 -0.00123 0.00000 -0.00512 -0.00513 1.92477 A55 2.13975 0.00037 0.00000 0.00103 0.00103 2.14078 A56 2.21353 0.00086 0.00000 0.00409 0.00409 2.21762 A57 1.92289 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2.08944 A76 2.10484 -0.00035 0.00000 -0.00266 -0.00266 2.10219 A77 2.08693 0.00081 0.00000 0.00461 0.00461 2.09154 A78 2.09317 -0.00086 0.00000 -0.00381 -0.00381 2.08936 A79 2.10344 0.00001 0.00000 -0.00067 -0.00068 2.10276 A80 2.08658 0.00084 0.00000 0.00449 0.00449 2.09106 A81 2.09147 0.00103 0.00000 0.00422 0.00422 2.09569 A82 2.09394 -0.00030 0.00000 -0.00126 -0.00126 2.09268 A83 2.09777 -0.00073 0.00000 -0.00296 -0.00296 2.09482 A84 3.14037 0.00003 0.00000 0.00155 0.00155 3.14193 A85 3.14083 -0.00000 0.00000 -0.00016 -0.00016 3.14067 D1 0.00546 -0.00005 0.00000 -0.00209 -0.00209 0.00337 D2 -3.11451 -0.00017 0.00000 -0.01059 -0.01057 -3.12508 D3 -0.00536 0.00007 0.00000 0.00383 0.00383 -0.00153 D4 3.12376 0.00007 0.00000 0.00298 0.00298 3.12674 D5 -2.82887 -0.00038 0.00000 -0.02488 -0.02488 -2.85375 D6 -0.74496 -0.00046 0.00000 -0.02268 -0.02267 -0.76763 D7 1.37007 -0.00036 0.00000 -0.02426 -0.02426 1.34582 D8 3.00285 -0.00008 0.00000 -0.00128 -0.00129 3.00155 D9 0.01654 -0.00008 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-0.02387 -0.02387 -0.90329 D46 -2.95970 0.00013 0.00000 -0.02141 -0.02141 -2.98111 D47 1.21646 -0.00004 0.00000 -0.02329 -0.02329 1.19317 D48 -3.03477 -0.00009 0.00000 -0.05413 -0.05413 -3.08890 D49 0.10266 -0.00010 0.00000 -0.05458 -0.05458 0.04809 D50 1.18033 -0.00042 0.00000 -0.05720 -0.05720 1.12313 D51 -1.96542 -0.00043 0.00000 -0.05764 -0.05765 -2.02307 D52 -0.93125 -0.00013 0.00000 -0.05515 -0.05515 -0.98640 D53 2.20618 -0.00014 0.00000 -0.05560 -0.05560 2.15059 D54 1.11611 0.00019 0.00000 0.00744 0.00745 1.12356 D55 -0.98037 0.00010 0.00000 0.00583 0.00583 -0.97454 D56 -3.07704 0.00030 0.00000 0.00928 0.00929 -3.06775 D57 -1.04439 -0.00020 0.00000 -0.00252 -0.00252 -1.04691 D58 -3.14088 -0.00030 0.00000 -0.00413 -0.00413 3.13817 D59 1.04564 -0.00010 0.00000 -0.00068 -0.00068 1.04496 D60 -3.11923 0.00003 0.00000 0.00269 0.00269 -3.11655 D61 1.06746 -0.00006 0.00000 0.00108 0.00107 1.06854 D62 -1.02920 0.00014 0.00000 0.00453 0.00453 -1.02467 D63 1.88995 -0.00010 0.00000 0.00165 0.00165 1.89160 D64 -1.22756 -0.00022 0.00000 -0.00776 -0.00777 -1.23533 D65 -2.23578 0.00035 0.00000 0.01121 0.01122 -2.22456 D66 0.92990 0.00023 0.00000 0.00180 0.00180 0.93170 D67 -0.14384 -0.00006 0.00000 0.00330 0.00331 -0.14053 D68 3.02185 -0.00018 0.00000 -0.00611 -0.00611 3.01573 D69 -0.00090 -0.00011 0.00000 -0.00510 -0.00510 -0.00600 D70 3.13232 -0.00002 0.00000 -0.00121 -0.00122 3.13111 D71 -3.13848 -0.00011 0.00000 -0.00467 -0.00467 3.14003 D72 -0.00526 -0.00002 0.00000 -0.00079 -0.00079 -0.00605 D73 -3.13499 0.00003 0.00000 0.00139 0.00139 -3.13360 D74 0.01421 -0.00006 0.00000 -0.00276 -0.00276 0.01145 D75 0.00271 0.00002 0.00000 0.00096 0.00096 0.00367 D76 -3.13128 -0.00007 0.00000 -0.00318 -0.00319 -3.13447 D77 3.13678 0.00010 0.00000 0.00439 0.00439 3.14117 D78 -0.00200 0.00007 0.00000 0.00321 0.00322 0.00122 D79 0.00340 0.00001 0.00000 0.00059 0.00059 0.00398 D80 -3.13538 -0.00001 0.00000 -0.00059 -0.00059 -3.13597 D81 0.00150 -0.00002 0.00000 -0.00095 -0.00095 0.00055 D82 3.14157 -0.00001 0.00000 -0.00064 -0.00064 3.14093 D83 3.13527 0.00008 0.00000 0.00334 0.00333 3.13860 D84 -0.00784 0.00008 0.00000 0.00365 0.00364 -0.00420 D85 0.00451 -0.00008 0.00000 -0.00495 -0.00495 -0.00044 D86 -3.12335 -0.00007 0.00000 -0.00398 -0.00398 -3.12733 D87 3.12730 0.00000 0.00000 -0.00006 -0.00007 3.12723 D88 -0.00056 0.00001 0.00000 0.00090 0.00090 0.00034 D89 -2.95467 0.00002 0.00000 0.00110 0.00110 -2.95358 D90 0.19048 0.00002 0.00000 0.00121 0.00121 0.19169 D91 0.20639 -0.00006 0.00000 -0.00393 -0.00393 0.20246 D92 -2.93164 -0.00005 0.00000 -0.00382 -0.00382 -2.93546 D93 3.14147 0.00002 0.00000 0.00090 0.00090 -3.14082 D94 0.00119 -0.00001 0.00000 -0.00054 -0.00054 0.00065 D95 -0.00296 0.00005 0.00000 0.00208 0.00208 -0.00088 D96 3.13995 0.00001 0.00000 0.00064 0.00064 3.14059 D97 3.13938 -0.00002 0.00000 -0.00073 -0.00073 3.13865 D98 -0.00354 0.00002 0.00000 0.00073 0.00072 -0.00282 D99 -0.00072 -0.00002 0.00000 -0.00103 -0.00103 -0.00175 D100 3.13954 0.00001 0.00000 0.00043 0.00042 3.13997 D101 -3.12825 -0.00002 0.00000 -0.00086 -0.00085 -3.12910 D102 0.02918 -0.00007 0.00000 -0.00333 -0.00333 0.02586 D103 0.00978 -0.00002 0.00000 -0.00096 -0.00096 0.00883 D104 -3.11597 -0.00007 0.00000 -0.00343 -0.00343 -3.11940 D105 3.12959 0.00003 0.00000 0.00134 0.00134 3.13094 D106 -0.00941 0.00005 0.00000 0.00251 0.00251 -0.00690 D107 -0.00854 0.00003 0.00000 0.00146 0.00146 -0.00708 D108 3.13564 0.00006 0.00000 0.00263 0.00263 3.13827 D109 -0.00425 -0.00001 0.00000 -0.00023 -0.00023 -0.00448 D110 -3.13874 -0.00002 0.00000 -0.00102 -0.00102 -3.13976 D111 3.12168 0.00005 0.00000 0.00224 0.00224 3.12392 D112 -0.01281 0.00003 0.00000 0.00145 0.00145 -0.01136 D113 0.00180 -0.00002 0.00000 -0.00078 -0.00078 0.00102 D114 -3.13812 0.00001 0.00000 0.00034 0.00034 -3.13779 D115 3.14074 -0.00004 0.00000 -0.00196 -0.00195 3.13879 D116 0.00082 -0.00002 0.00000 -0.00084 -0.00084 -0.00002 D117 -0.00264 0.00002 0.00000 0.00092 0.00092 -0.00172 D118 -3.14086 -0.00000 0.00000 -0.00026 -0.00026 -3.14113 D119 3.13192 0.00003 0.00000 0.00167 0.00167 3.13360 D120 -0.00630 0.00001 0.00000 0.00049 0.00049 -0.00581 D121 0.00386 -0.00001 0.00000 -0.00042 -0.00042 0.00344 D122 -3.14111 0.00002 0.00000 0.00077 0.00077 -3.14034 D123 -3.13939 -0.00003 0.00000 -0.00153 -0.00153 -3.14092 D124 -0.00117 -0.00001 0.00000 -0.00034 -0.00034 -0.00152 Item Value Threshold Converged? Maximum Force 0.003180 0.000002 NO RMS Force 0.000544 0.000001 NO Maximum Displacement 0.333150 0.000006 NO RMS Displacement 0.064518 0.000004 NO Predicted change in Energy=-2.294067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769488 -1.643240 2.645664 2 9 0 -3.566481 -1.085414 1.738147 3 9 0 -6.936545 -0.936171 -1.514792 4 8 0 -0.766407 0.274490 -1.182616 5 7 0 -2.123858 1.998620 0.764973 6 7 0 1.547246 -1.072335 0.272153 7 7 0 -1.800975 2.709444 -0.337955 8 7 0 -3.692785 3.511210 0.586571 9 7 0 8.583850 0.958507 -1.770357 10 6 0 -1.498874 -0.214409 -0.084194 11 6 0 -0.881503 -1.582922 0.332708 12 6 0 -1.388471 0.798221 1.084187 13 6 0 -2.969426 -0.421577 -0.459897 14 6 0 -0.825354 -2.548656 -0.852620 15 6 0 0.485119 -1.411631 0.933608 16 6 0 -3.933246 -0.840549 0.457028 17 6 0 -3.408761 -0.187382 -1.764405 18 6 0 2.653140 -0.969702 1.084367 19 6 0 -5.268694 -1.020626 0.134935 20 6 0 -4.738131 -0.355927 -2.139637 21 6 0 -3.258333 2.480801 1.294117 22 6 0 2.419308 -1.245194 2.408950 23 6 0 -5.649130 -0.770168 -1.177415 24 6 0 3.935196 -0.573046 0.489378 25 6 0 -2.772744 3.605615 -0.402008 26 6 0 5.139083 -0.663105 1.204666 27 6 0 3.960710 -0.086527 -0.827494 28 6 0 6.336409 -0.269473 0.629079 29 6 0 5.152786 0.308160 -1.414085 30 6 0 6.348245 0.220204 -0.686143 31 6 0 7.580635 0.626649 -1.283725 32 1 0 -1.540159 -1.995021 1.104453 33 1 0 -0.336182 1.055494 1.225985 34 1 0 -1.787712 0.396032 2.013655 35 1 0 -0.151951 -2.161783 -1.618623 36 1 0 -1.819291 -2.677432 -1.289193 37 1 0 -0.460203 -3.525737 -0.525939 38 1 0 -0.979085 1.224064 -1.261991 39 1 0 -2.673590 0.132614 -2.494570 40 1 0 -5.984636 -1.342992 0.882173 41 1 0 -5.070751 -0.171062 -3.155438 42 1 0 -3.715531 2.058187 2.177692 43 1 0 3.110558 -1.223471 3.240134 44 1 0 -2.807609 4.351009 -1.184562 45 1 0 5.146016 -1.055559 2.216686 46 1 0 3.028349 -0.021467 -1.377929 47 1 0 7.264879 -0.342882 1.186325 48 1 0 5.166999 0.686959 -2.431263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464905 0.000000 3 F 8.785913 4.686280 0.000000 4 O 4.548888 4.268561 6.296558 0.000000 5 N 5.017130 3.541115 6.080483 2.934008 0.000000 6 N 2.562107 5.319728 8.671010 3.046848 4.811511 7 N 5.869848 4.672061 6.406991 2.777190 1.351286 8 N 7.121803 4.740361 5.892105 4.708509 2.186615 9 N 9.345297 12.810845 15.637703 9.393648 11.052816 10 C 3.826114 2.890428 5.668846 1.407857 2.451365 11 C 2.842389 3.071137 6.363574 2.399882 3.815461 12 C 3.613271 2.952875 6.367411 2.408247 1.443485 13 C 5.011631 2.372457 4.137105 2.420770 2.841241 14 C 3.949847 4.045606 6.354938 2.842978 4.998044 15 C 1.750898 4.143569 7.829547 2.981229 4.297093 16 C 5.248823 1.354895 3.594026 3.736391 3.380769 17 C 6.247078 3.619282 3.615003 2.744784 3.581526 18 C 2.537606 6.254958 9.935734 4.287252 5.633175 19 C 6.568945 2.339234 2.347437 4.866606 4.404859 20 C 7.408788 4.116082 2.357994 4.133752 4.562354 21 C 5.920957 3.606938 5.752817 4.148700 1.341464 22 C 1.713587 6.025378 10.150036 5.035630 5.819395 23 C 7.521758 3.596847 1.341200 4.993227 4.885345 24 C 3.977008 7.622146 11.060891 5.061517 6.587986 25 C 7.027530 5.216899 6.261257 3.966249 2.089337 26 C 4.704307 8.732113 12.381066 6.438401 7.747801 27 C 4.966898 8.014917 10.951914 4.754164 6.626142 28 C 6.078196 9.998151 13.461499 7.350383 8.760070 29 C 6.285127 9.375725 12.153617 5.923812 7.781741 30 C 6.759874 10.289977 13.360745 7.132160 8.777531 31 C 8.184388 11.675661 14.602886 8.355079 10.012824 32 H 2.798848 2.309747 6.091189 3.313617 4.050324 33 H 3.243634 3.909044 7.419122 2.568349 2.073114 34 H 3.331266 2.331224 6.382412 3.357675 2.059245 35 H 4.393413 4.907697 6.895187 2.550114 5.184486 36 H 4.822284 3.840831 5.410099 3.135883 5.116426 37 H 3.887801 4.553046 7.044621 3.868684 5.912083 38 H 5.152543 4.585753 6.342069 0.976332 2.453370 39 H 6.436648 4.494078 4.502782 2.319202 3.795893 40 H 6.987005 2.578083 2.610953 5.840335 5.107418 41 H 8.362325 5.200581 2.599672 4.755830 5.362958 42 H 5.833948 3.177679 5.742434 4.813583 2.129025 43 H 2.451573 6.845281 11.119179 6.069222 6.626266 44 H 7.962240 6.218746 6.716505 4.559004 3.130804 45 H 4.436597 8.725680 12.646203 6.948455 8.017890 46 H 4.891002 7.371140 10.007723 3.811288 5.934478 47 H 6.783119 10.870797 14.468188 8.396105 9.685482 48 H 7.109368 9.838646 12.246234 6.077381 8.068022 6 7 8 9 10 6 N 0.000000 7 N 5.087698 0.000000 8 N 6.968907 2.253113 0.000000 9 N 7.603286 10.628365 12.758807 0.000000 10 C 3.184630 2.950352 4.375317 10.289810 0.000000 11 C 2.482576 4.440678 5.823910 10.023704 1.558134 12 C 3.574467 2.417730 3.594133 10.374068 1.550072 13 C 4.621657 3.344165 4.133419 11.708976 1.531860 14 C 3.012286 5.372554 6.856777 10.083429 2.548100 15 C 1.296440 4.881225 6.466040 8.861062 2.530907 16 C 5.488506 4.216756 4.360322 12.840387 2.571214 17 C 5.430719 3.607123 4.391735 12.047232 2.543915 18 C 1.375946 5.949643 7.784415 6.858627 4.378953 19 C 6.817517 5.114892 4.819232 14.122325 3.861288 20 C 6.770224 4.611881 4.845586 13.391761 3.838966 21 C 6.063231 2.199961 1.323296 12.326625 3.501370 22 C 2.314363 6.402768 7.956263 7.766884 4.757146 23 C 7.347134 5.255539 5.026841 14.349829 4.327658 24 C 2.449242 6.660546 8.653131 5.390921 5.476014 25 C 6.403126 1.323465 1.353763 11.741030 4.039348 26 C 3.733409 7.868810 9.788198 4.831853 6.776796 27 C 2.829461 6.422937 8.574338 4.832650 5.511434 28 C 4.869093 8.719296 10.718213 3.509447 7.867875 29 C 4.212966 7.434986 9.618018 3.510282 6.803401 30 C 5.063456 8.528033 10.642970 2.592014 7.882165 31 C 6.458257 9.656455 11.785953 1.163349 9.196942 32 H 3.328084 4.927531 5.934692 10.930847 2.141300 33 H 2.997458 2.706857 4.207869 9.410337 2.163580 34 H 4.038671 3.298806 3.920485 11.054610 2.203868 35 H 2.765719 5.299834 7.041535 9.277578 2.821513 36 H 4.043229 5.470249 6.732589 11.030725 2.760646 37 H 3.268942 6.380478 7.823419 10.171131 3.498410 38 H 3.742913 1.932796 4.001547 9.580119 1.930438 39 H 5.188652 3.471671 4.684772 11.310903 2.703755 40 H 7.561390 5.950964 5.376173 14.985780 4.725423 41 H 7.507234 5.189120 5.427757 13.771075 4.710915 42 H 6.413117 3.227714 2.154868 12.964226 3.897998 43 H 3.357930 7.238349 8.703107 7.734531 5.772021 44 H 7.106296 2.103518 2.150746 11.900317 4.875104 45 H 4.090555 8.304344 10.081520 5.636637 7.082101 46 H 2.453725 5.644626 7.843004 5.654903 4.712402 47 H 5.836021 9.686580 11.631170 3.489307 8.856303 48 H 4.848318 7.551493 9.776476 3.490760 7.124259 11 12 13 14 15 11 C 0.000000 12 C 2.547858 0.000000 13 C 2.517214 2.524187 0.000000 14 C 1.529966 3.907673 3.045610 0.000000 15 C 1.502690 2.901113 3.854341 2.490136 0.000000 16 C 3.143201 3.091080 1.394718 3.780450 4.480537 17 C 3.568255 3.628699 1.396281 3.616760 4.892888 18 C 3.665342 4.411368 5.856488 4.283099 2.217734 19 C 4.427497 4.389238 2.449350 4.801396 5.822123 20 C 4.742529 4.790127 2.440113 4.666293 6.151560 21 C 4.804943 2.524189 3.403503 5.985257 5.412432 22 C 3.914103 4.519925 6.160121 4.781703 2.438324 23 C 5.066686 5.072268 2.795918 5.151439 6.518964 24 C 4.923920 5.529521 6.971218 5.326052 3.578212 25 C 5.571132 3.465032 4.032407 6.470736 6.129461 26 C 6.152547 6.690213 8.281125 6.585001 4.721562 27 C 5.199259 5.749003 6.947962 5.382296 4.115472 28 C 7.342427 7.811585 9.370570 7.660350 5.969494 29 C 6.560497 7.019228 8.210561 6.649421 5.500587 30 C 7.520544 7.957698 9.342488 7.691218 6.297836 31 C 8.893977 9.278001 10.633967 8.996058 7.708275 32 H 1.095101 2.797431 2.639266 2.155828 2.114541 33 H 2.838408 1.092524 3.458021 4.189246 2.616625 34 H 2.750101 1.088605 2.860663 4.220527 3.098371 35 H 2.162179 4.194733 3.508436 1.090826 2.735410 36 H 2.169783 4.230685 2.664474 1.093201 3.442876 37 H 2.165479 4.706464 3.992039 1.093044 2.737399 38 H 3.229823 2.419398 2.704246 3.797978 3.729804 39 H 3.761401 3.860318 2.129445 3.647078 4.910655 40 H 5.138234 5.074479 3.426609 5.575063 6.470324 41 H 5.631190 5.698518 3.426990 5.383244 7.009065 42 H 4.969241 2.863298 3.696320 6.225666 5.588635 43 H 4.951655 5.382993 7.162365 5.830794 3.499771 44 H 6.420555 4.447862 4.830000 7.186438 6.966830 45 H 6.337071 6.886115 8.568923 6.878026 4.847374 46 H 4.544377 5.122715 6.080805 4.638282 3.707261 47 H 8.284317 8.728861 10.366159 8.629867 6.868132 48 H 7.026825 7.439419 8.444913 6.990680 6.135669 16 17 18 19 20 16 C 0.000000 17 C 2.374126 0.000000 18 C 6.617456 6.743454 0.000000 19 C 1.385493 2.785882 7.978688 0.000000 20 C 2.761407 1.391557 8.087139 2.428374 0.000000 21 C 3.491073 4.061574 6.848027 4.200624 4.693346 22 C 6.657979 7.245843 1.372987 8.020408 8.526979 23 C 2.370784 2.388189 8.607157 1.389145 1.388303 24 C 7.873055 7.691682 1.467998 9.221580 9.065620 25 C 4.674728 4.080131 7.251417 5.283955 4.751412 26 C 9.104812 9.061309 2.507665 10.468713 10.432549 27 C 8.033249 7.429473 2.478901 9.326344 8.801370 28 C 10.286960 10.035130 3.776781 11.639880 11.415721 29 C 9.347544 8.583028 3.758114 10.619434 9.939702 30 C 10.399092 9.824863 4.266660 11.711836 11.196085 31 C 11.736795 11.029982 5.695296 13.031936 12.387495 32 H 2.734745 3.871637 4.316879 3.973837 4.841258 33 H 4.138254 4.464069 3.613519 5.461715 5.718101 34 H 2.924985 4.152337 4.738139 4.201636 5.149782 35 H 4.511339 3.811340 4.073789 5.527952 4.956371 36 H 3.300338 2.992087 5.343479 4.083078 3.825215 37 H 4.498721 4.623030 4.338123 5.462044 5.563487 38 H 3.993084 2.854457 4.848821 5.038926 4.170978 39 H 3.353462 1.084442 6.511370 3.870248 2.151041 40 H 2.154390 3.869747 8.648203 1.083909 3.414588 41 H 3.846042 2.167361 8.847162 3.404040 1.084740 42 H 3.377981 4.547177 7.136066 4.008025 5.051039 43 H 7.583369 8.283743 2.218323 8.938415 9.554920 44 H 5.560050 4.614607 7.954733 6.054129 5.176324 45 H 9.250710 9.475601 2.739333 10.620786 10.824204 46 H 7.245811 6.450835 2.665115 8.492821 7.810908 47 H 11.232878 11.075088 4.655259 12.595841 12.455298 48 H 9.669021 8.645972 4.628571 10.881402 9.964148 21 22 23 24 25 21 C 0.000000 22 C 6.881969 0.000000 23 C 4.732143 8.842361 0.000000 24 C 7.856236 2.536624 9.730178 0.000000 25 C 2.092330 7.641285 5.293612 7.953127 0.000000 26 C 8.967092 3.030892 11.048588 1.403243 9.132380 27 C 7.950282 3.767360 9.640478 1.404102 7.691056 28 C 10.003267 4.411763 12.131251 2.424355 9.952693 29 C 9.099541 4.949789 10.858185 2.425328 8.643583 30 C 10.065689 5.211866 12.048203 2.798911 9.733149 31 C 11.294529 6.616566 13.303724 4.227574 10.809445 32 H 4.798028 4.235721 4.857039 5.690329 5.929234 33 H 3.251939 3.779590 6.110383 4.630271 3.884624 34 H 2.650797 4.533089 5.143297 6.001183 4.136078 35 H 6.299781 4.865476 5.687726 4.865442 6.450704 36 H 5.945729 5.804592 4.279932 6.380115 6.416607 37 H 6.871727 4.701706 5.911222 5.391548 7.497959 38 H 3.648019 5.578721 5.078723 5.517885 3.102993 39 H 4.495559 7.202810 3.376943 7.285462 4.055907 40 H 4.714215 8.542066 2.163930 9.957418 6.037722 41 H 5.487784 9.392399 2.146164 9.723855 5.208215 42 H 1.080896 6.971518 4.795325 8.264830 3.152496 43 H 7.620459 1.081279 9.821016 2.944442 8.437921 44 H 3.137623 8.458811 5.856684 8.515504 1.081304 45 H 9.164609 2.740048 11.319741 2.163908 9.554625 46 H 7.274858 4.026027 8.712026 2.147893 6.910921 47 H 10.896000 5.078242 13.135504 3.409619 10.902628 48 H 9.385230 5.891577 10.985627 3.411025 8.699192 26 27 28 29 30 26 C 0.000000 27 C 2.418818 0.000000 28 C 1.385581 2.792673 0.000000 29 C 2.793098 1.385970 2.430873 0.000000 30 C 2.411943 2.411305 1.403472 1.402412 0.000000 31 C 3.717086 3.717610 2.451520 2.452117 1.428665 32 H 6.811484 6.134683 8.077365 7.512868 8.386918 33 H 5.738691 4.897374 6.829005 6.136550 7.002537 34 H 7.053844 6.430345 8.268088 7.741293 8.574008 35 H 6.181589 4.674029 7.122627 5.855142 6.985409 36 H 7.661319 6.350933 8.717423 7.585460 8.687267 37 H 6.522397 5.609239 7.624386 6.855159 7.772561 38 H 6.861325 5.129134 7.702159 6.201762 7.418161 39 H 8.680747 6.844055 9.544576 7.902558 9.201717 40 H 11.149142 10.169148 12.370313 11.490921 12.530091 41 H 11.112755 9.327044 12.018966 10.381843 11.689482 42 H 9.314312 8.517958 10.433489 9.726793 10.623527 43 H 2.927807 4.308247 4.258384 5.308327 5.289846 44 H 9.695342 8.101195 10.404384 8.931136 10.056920 45 H 1.085474 3.407493 2.134353 3.878437 3.391069 46 H 3.396571 1.084669 3.877221 2.150161 3.399806 47 H 2.149858 3.877979 1.085343 3.412759 2.159495 48 H 3.878586 2.150695 3.412912 1.085514 2.158389 31 32 33 34 35 31 C 0.000000 32 H 9.785981 0.000000 33 H 8.316162 3.281764 0.000000 34 H 9.934375 2.570032 1.778272 0.000000 35 H 8.226809 3.061058 4.298442 4.734086 0.000000 36 H 9.963713 2.504624 4.739247 4.511760 1.776074 37 H 9.081388 2.483461 4.906353 4.857169 1.774641 38 H 8.580570 4.034523 2.575221 3.474100 3.503612 39 H 10.337279 4.331797 4.489733 4.601984 3.519971 40 H 13.877578 4.497547 6.146216 4.681734 6.398797 41 H 12.813946 5.825682 6.566387 6.149753 5.524433 42 H 11.901011 4.723620 3.651183 2.550717 6.702183 43 H 6.623430 5.175480 4.596792 5.302837 5.927218 44 H 11.036136 6.864264 4.772745 5.187545 7.046799 45 H 4.583675 6.842850 5.957561 7.086954 6.633384 46 H 4.599155 5.561332 4.388655 5.905217 3.840989 47 H 2.672235 8.959072 7.728723 9.120300 8.135447 48 H 2.673222 8.042405 6.617876 8.258930 6.088263 36 37 38 39 40 36 H 0.000000 37 H 1.774626 0.000000 38 H 3.991034 4.834421 0.000000 39 H 3.174762 4.707242 2.362596 0.000000 40 H 4.883202 6.104631 6.020196 4.954072 0.000000 41 H 4.509629 6.278954 4.719454 2.505065 4.302430 42 H 6.167747 7.006211 4.473848 5.159796 4.288966 43 H 6.850709 5.677505 6.556275 8.257249 9.396639 44 H 7.098359 8.245437 3.623158 4.419156 6.840069 45 H 7.964744 6.712187 7.403698 9.206189 11.214052 46 H 5.528258 5.017548 4.198133 5.812292 9.385542 47 H 9.700539 8.528734 8.741425 10.608876 13.290688 48 H 7.837837 7.283026 6.279334 7.860416 11.809256 41 42 43 44 45 41 H 0.000000 42 H 5.937040 0.000000 43 H 10.437659 7.648108 0.000000 44 H 5.427273 4.169665 9.256212 0.000000 45 H 11.576890 9.392761 2.284454 10.200961 0.000000 46 H 8.293211 7.902362 4.772638 7.294816 4.298269 47 H 13.078540 11.283499 4.717197 11.362602 2.461531 48 H 10.299134 10.100598 6.327988 8.864192 4.963893 46 47 48 46 H 0.000000 47 H 4.962549 0.000000 48 H 2.487006 4.306810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2829552 0.0631645 0.0603153 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3110.3948815530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3110.3407557344 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.008536 -0.007827 -0.010087 Rot= 0.999999 0.000861 0.000149 -0.000534 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40826163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1448 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2604. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3107 2870. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26010824 A.U. after 11 cycles NFock= 11 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 0.000112624 -0.000075735 -0.000318363 2 9 -0.000228003 0.000747860 -0.000380785 3 9 -0.000690740 -0.000112944 -0.000186637 4 8 0.000655344 -0.001039594 -0.000284126 5 7 -0.000232962 0.000743040 -0.000420034 6 7 0.000718535 0.000318021 -0.000461629 7 7 0.000209219 -0.000445632 -0.000444639 8 7 -0.001111642 0.001209382 0.000131178 9 7 0.000132449 0.000021150 -0.000038601 10 6 -0.000243989 -0.000847837 0.000062614 11 6 -0.000064366 0.000177239 0.000236161 12 6 0.000481347 -0.000591616 -0.000394178 13 6 -0.000166703 0.000405257 -0.000171633 14 6 0.000234234 0.000318081 0.000166931 15 6 -0.000374082 0.000213178 0.000534316 16 6 0.000286772 -0.000092632 0.001019268 17 6 0.000250033 0.000445599 0.000564770 18 6 -0.000172467 -0.000363108 -0.000434048 19 6 -0.000441836 -0.000039588 -0.000295441 20 6 -0.000485491 0.000020287 -0.000086557 21 6 0.000589358 -0.000185025 -0.001271346 22 6 -0.000212891 0.000120114 0.000227190 23 6 0.001121601 0.000204485 0.000364587 24 6 -0.000335349 0.000108150 -0.000249764 25 6 -0.000311005 -0.001053608 0.001672820 26 6 -0.000096268 -0.000025031 0.000014747 27 6 -0.000151866 -0.000352574 0.000758990 28 6 0.000214697 0.000131859 -0.000257692 29 6 0.000270886 0.000147517 -0.000240148 30 6 -0.000031208 -0.000096450 0.000285114 31 6 -0.000090375 0.000004531 -0.000066519 32 1 0.000446176 -0.000056033 -0.000370422 33 1 0.000014308 -0.000022003 0.000165959 34 1 -0.000501909 -0.000307140 0.000224891 35 1 0.000081478 -0.000012231 -0.000255108 36 1 0.000091599 -0.000041771 0.000014735 37 1 0.000091473 -0.000017772 -0.000046182 38 1 0.000470762 0.000616715 0.000426746 39 1 -0.000369951 -0.000376485 -0.000311010 40 1 0.000063610 -0.000036338 -0.000007588 41 1 0.000108457 -0.000002199 0.000049422 42 1 -0.000058000 0.000317393 -0.000029202 43 1 -0.000176277 0.000021448 0.000039242 44 1 -0.000029379 -0.000112471 0.000143884 45 1 0.000058177 0.000036450 -0.000061469 46 1 -0.000044825 0.000032660 -0.000091575 47 1 -0.000056795 -0.000007331 -0.000024201 48 1 -0.000024761 -0.000047270 0.000095330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001672820 RMS 0.000407850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923405 RMS 0.000374928 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-2.29D-04 R= 1.46D-01 Trust test= 1.46D-01 RLast= 2.23D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00225 0.00253 0.00375 0.00572 0.00747 Eigenvalues --- 0.01130 0.01193 0.01253 0.01394 0.01681 Eigenvalues --- 0.01694 0.01694 0.01742 0.01779 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 0.02268 0.02353 0.02395 Eigenvalues --- 0.02488 0.02541 0.02562 0.03863 0.04592 Eigenvalues --- 0.04806 0.05049 0.05431 0.05631 0.05685 Eigenvalues --- 0.05773 0.06335 0.06920 0.09123 0.12534 Eigenvalues --- 0.14487 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 0.16015 0.16813 Eigenvalues --- 0.16837 0.17846 0.18144 0.21831 0.21987 Eigenvalues --- 0.22349 0.22519 0.23311 0.23625 0.23851 Eigenvalues --- 0.23902 0.24014 0.24568 0.24659 0.24731 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26640 0.27261 0.28091 0.29286 Eigenvalues --- 0.29463 0.29662 0.32237 0.33115 0.34106 Eigenvalues --- 0.34431 0.34446 0.34487 0.34724 0.34997 Eigenvalues --- 0.35266 0.35338 0.35347 0.35373 0.35445 Eigenvalues --- 0.35458 0.35549 0.35878 0.35882 0.35904 Eigenvalues --- 0.36047 0.39144 0.40937 0.41511 0.42274 Eigenvalues --- 0.42738 0.42967 0.43944 0.45230 0.45320 Eigenvalues --- 0.46545 0.46665 0.47052 0.47408 0.47498 Eigenvalues --- 0.47607 0.47869 0.48048 0.49049 0.51905 Eigenvalues --- 0.52131 0.53075 0.55241 0.56251 0.58263 Eigenvalues --- 0.60825 0.65248 1.25762 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.36518903D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40264 0.59736 Iteration 1 RMS(Cart)= 0.04834243 RMS(Int)= 0.00060382 Iteration 2 RMS(Cart)= 0.00106960 RMS(Int)= 0.00000455 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30872 -0.00036 0.00152 -0.00314 -0.00163 3.30709 R2 3.23821 -0.00033 0.00167 -0.00332 -0.00165 3.23656 R3 2.56038 -0.00056 0.00175 -0.00347 -0.00172 2.55866 R4 2.53450 0.00072 -0.00218 0.00430 0.00212 2.53662 R5 2.66046 0.00033 -0.00277 0.00500 0.00223 2.66270 R6 1.84500 0.00046 0.00004 0.00040 0.00044 1.84544 R7 2.55356 -0.00076 -0.00142 0.00165 0.00023 2.55379 R8 2.72779 0.00093 -0.00056 0.00220 0.00164 2.72943 R9 2.53500 0.00021 0.00211 -0.00330 -0.00118 2.53381 R10 2.44992 0.00053 -0.00192 0.00363 0.00170 2.45162 R11 2.60016 -0.00032 -0.00167 0.00246 0.00079 2.60095 R12 2.50099 0.00038 0.00075 -0.00092 -0.00018 2.50081 R13 2.50067 -0.00019 -0.00319 0.00514 0.00195 2.50262 R14 2.55824 -0.00052 -0.00165 0.00221 0.00056 2.55880 R15 2.19841 0.00014 -0.00061 0.00107 0.00046 2.19887 R16 2.94445 -0.00038 -0.00110 0.00108 -0.00001 2.94443 R17 2.92921 -0.00054 -0.00085 0.00037 -0.00047 2.92874 R18 2.89480 0.00024 -0.00022 0.00080 0.00058 2.89537 R19 2.89122 -0.00005 -0.00048 0.00071 0.00023 2.89145 R20 2.83967 -0.00032 -0.00111 0.00132 0.00021 2.83988 R21 2.06944 -0.00051 0.00087 -0.00224 -0.00137 2.06807 R22 2.06457 0.00003 0.00035 -0.00053 -0.00019 2.06438 R23 2.05716 0.00049 0.00063 -0.00031 0.00033 2.05749 R24 2.63564 0.00028 -0.00045 0.00110 0.00065 2.63629 R25 2.63859 -0.00001 -0.00076 0.00128 0.00052 2.63911 R26 2.06136 0.00022 -0.00001 0.00036 0.00035 2.06171 R27 2.06585 -0.00008 0.00013 -0.00035 -0.00022 2.06563 R28 2.06555 0.00003 0.00018 -0.00025 -0.00007 2.06548 R29 2.61820 0.00018 -0.00016 0.00047 0.00032 2.61852 R30 2.62966 0.00017 -0.00031 0.00070 0.00039 2.63005 R31 2.04930 -0.00015 0.00015 -0.00047 -0.00033 2.04897 R32 2.59457 0.00026 0.00011 0.00008 0.00019 2.59476 R33 2.77411 -0.00021 -0.00040 0.00036 -0.00004 2.77407 R34 2.62510 -0.00029 -0.00006 -0.00025 -0.00031 2.62479 R35 2.04829 -0.00004 -0.00021 0.00029 0.00008 2.04837 R36 2.62351 -0.00022 -0.00019 0.00004 -0.00015 2.62336 R37 2.04986 -0.00008 -0.00021 0.00024 0.00002 2.04989 R38 2.04260 -0.00013 0.00000 -0.00019 -0.00019 2.04241 R39 2.04332 -0.00008 -0.00037 0.00050 0.00013 2.04345 R40 2.65175 0.00010 -0.00128 0.00224 0.00096 2.65271 R41 2.65337 -0.00053 -0.00166 0.00214 0.00047 2.65384 R42 2.04337 -0.00018 -0.00041 0.00041 0.00001 2.04338 R43 2.61837 0.00022 0.00025 -0.00017 0.00008 2.61845 R44 2.05125 -0.00007 0.00055 -0.00103 -0.00047 2.05078 R45 2.61910 0.00028 0.00048 -0.00050 -0.00001 2.61909 R46 2.04973 0.00009 0.00062 -0.00090 -0.00028 2.04944 R47 2.65218 -0.00024 -0.00128 0.00185 0.00057 2.65275 R48 2.05100 -0.00006 0.00008 -0.00022 -0.00014 2.05086 R49 2.65017 -0.00006 -0.00084 0.00134 0.00049 2.65067 R50 2.05132 -0.00011 -0.00001 -0.00015 -0.00016 2.05117 R51 2.69979 0.00009 0.00132 -0.00209 -0.00077 2.69902 A1 1.56136 -0.00004 -0.00169 0.00267 0.00098 1.56235 A2 1.86277 -0.00001 0.00004 -0.00011 -0.00007 1.86271 A3 2.09003 0.00065 -0.00041 0.00201 0.00160 2.09163 A4 1.91235 -0.00024 -0.00109 0.00118 0.00009 1.91244 A5 2.26859 -0.00043 0.00106 -0.00278 -0.00172 2.26687 A6 1.95716 -0.00038 0.00080 -0.00205 -0.00125 1.95590 A7 1.79287 -0.00067 -0.00270 0.00297 0.00027 1.79314 A8 1.79428 -0.00142 -0.00375 0.00297 -0.00078 1.79350 A9 1.88348 -0.00138 -0.00301 0.00105 -0.00196 1.88152 A10 1.90093 0.00070 -0.00069 0.00233 0.00164 1.90257 A11 1.93377 0.00086 0.00236 0.00094 0.00329 1.93707 A12 1.92184 0.00042 0.00067 -0.00135 -0.00068 1.92116 A13 1.90414 0.00134 0.00071 0.00382 0.00451 1.90866 A14 1.91940 -0.00192 -0.00007 -0.00665 -0.00672 1.91269 A15 1.94083 0.00010 -0.00215 0.00353 0.00139 1.94222 A16 1.94682 -0.00022 -0.00259 0.00271 0.00014 1.94696 A17 1.85539 0.00019 0.00136 -0.00010 0.00126 1.85665 A18 1.92664 -0.00009 -0.00155 0.00128 -0.00026 1.92638 A19 1.90765 0.00005 0.00398 -0.00527 -0.00130 1.90635 A20 1.88397 -0.00002 0.00131 -0.00262 -0.00131 1.88266 A21 1.91802 -0.00007 0.00079 -0.00169 -0.00090 1.91712 A22 1.90029 0.00034 0.00205 -0.00022 0.00182 1.90211 A23 1.88516 -0.00027 -0.00020 -0.00274 -0.00294 1.88222 A24 1.89681 0.00010 -0.00246 0.00592 0.00346 1.90027 A25 1.95637 -0.00014 -0.00096 -0.00052 -0.00149 1.95489 A26 1.90649 0.00006 0.00091 -0.00081 0.00010 1.90659 A27 2.14454 -0.00102 0.00113 -0.00412 -0.00300 2.14154 A28 2.10425 0.00111 -0.00097 0.00393 0.00294 2.10718 A29 2.03439 -0.00010 -0.00016 0.00015 -0.00002 2.03437 A30 1.92072 0.00018 -0.00355 0.00650 0.00295 1.92368 A31 1.92878 0.00004 0.00019 -0.00016 0.00002 1.92880 A32 1.92299 0.00001 0.00102 -0.00168 -0.00065 1.92234 A33 1.89929 -0.00010 0.00096 -0.00191 -0.00095 1.89835 A34 1.89724 -0.00011 0.00040 -0.00107 -0.00067 1.89658 A35 1.89419 -0.00003 0.00103 -0.00181 -0.00078 1.89342 A36 1.98280 0.00024 0.00075 -0.00069 0.00006 1.98287 A37 2.12191 -0.00038 0.00048 -0.00162 -0.00114 2.12077 A38 2.17838 0.00014 -0.00131 0.00244 0.00114 2.17952 A39 2.08157 -0.00007 0.00028 -0.00066 -0.00039 2.08119 A40 2.04569 0.00006 -0.00030 0.00058 0.00027 2.04596 A41 2.15591 0.00000 0.00000 0.00007 0.00007 2.15598 A42 2.13199 -0.00004 -0.00015 0.00019 0.00004 2.13203 A43 2.05470 0.00050 -0.00231 0.00546 0.00315 2.05785 A44 2.09649 -0.00046 0.00245 -0.00566 -0.00321 2.09328 A45 2.00164 0.00013 -0.00051 0.00110 0.00059 2.00222 A46 2.07468 -0.00024 -0.00252 0.00369 0.00117 2.07585 A47 2.20678 0.00011 0.00299 -0.00476 -0.00176 2.20502 A48 2.04897 -0.00007 0.00073 -0.00138 -0.00065 2.04832 A49 2.11186 -0.00001 0.00045 -0.00081 -0.00036 2.11150 A50 2.12235 0.00007 -0.00118 0.00218 0.00100 2.12335 A51 2.06703 0.00004 0.00104 -0.00170 -0.00066 2.06637 A52 2.12328 -0.00011 0.00072 -0.00151 -0.00080 2.12248 A53 2.09287 0.00007 -0.00176 0.00322 0.00146 2.09433 A54 1.92477 0.00100 0.00306 -0.00279 0.00027 1.92504 A55 2.14078 -0.00023 -0.00062 0.00075 0.00012 2.14091 A56 2.21762 -0.00077 -0.00245 0.00202 -0.00043 2.21719 A57 1.92181 0.00005 0.00065 -0.00104 -0.00039 1.92142 A58 2.11061 -0.00018 0.00053 -0.00140 -0.00087 2.10975 A59 2.25067 0.00013 -0.00117 0.00245 0.00128 2.25195 A60 2.06941 -0.00008 0.00047 -0.00091 -0.00044 2.06896 A61 2.08572 -0.00008 0.00099 -0.00179 -0.00080 2.08492 A62 2.12806 0.00016 -0.00146 0.00270 0.00124 2.12930 A63 2.12389 0.00032 0.00260 -0.00364 -0.00104 2.12285 A64 2.08245 -0.00020 -0.00243 0.00364 0.00120 2.08366 A65 2.07684 -0.00012 -0.00017 0.00001 -0.00016 2.07668 A66 2.00034 0.00132 0.00441 -0.00431 0.00010 2.00044 A67 2.12408 -0.00062 -0.00162 0.00130 -0.00031 2.12377 A68 2.15873 -0.00070 -0.00280 0.00302 0.00022 2.15895 A69 2.10759 0.00006 0.00024 -0.00025 -0.00001 2.10758 A70 2.09894 0.00003 -0.00100 0.00179 0.00079 2.09973 A71 2.07658 -0.00009 0.00075 -0.00152 -0.00077 2.07581 A72 2.10743 0.00012 -0.00099 0.00190 0.00091 2.10834 A73 2.07271 0.00000 -0.00243 0.00413 0.00170 2.07441 A74 2.10304 -0.00012 0.00343 -0.00604 -0.00261 2.10043 A75 2.08944 -0.00000 0.00116 -0.00192 -0.00076 2.08868 A76 2.10219 -0.00001 0.00159 -0.00270 -0.00111 2.10108 A77 2.09154 0.00002 -0.00275 0.00462 0.00187 2.09341 A78 2.08936 0.00001 0.00228 -0.00379 -0.00151 2.08785 A79 2.10276 -0.00003 0.00040 -0.00075 -0.00035 2.10241 A80 2.09106 0.00002 -0.00268 0.00454 0.00186 2.09292 A81 2.09569 -0.00007 -0.00252 0.00405 0.00153 2.09722 A82 2.09268 0.00010 0.00075 -0.00105 -0.00030 2.09238 A83 2.09482 -0.00002 0.00177 -0.00300 -0.00123 2.09358 A84 3.14193 -0.00007 -0.00093 -0.00049 -0.00141 3.14051 A85 3.14067 0.00002 0.00009 0.00052 0.00062 3.14129 D1 0.00337 0.00008 0.00125 0.00084 0.00209 0.00545 D2 -3.12508 0.00001 0.00632 -0.01030 -0.00399 -3.12907 D3 -0.00153 -0.00013 -0.00229 -0.00020 -0.00250 -0.00402 D4 3.12674 -0.00005 -0.00178 0.00126 -0.00052 3.12622 D5 -2.85375 0.00084 0.01486 -0.00748 0.00739 -2.84636 D6 -0.76763 0.00094 0.01354 -0.00718 0.00637 -0.76126 D7 1.34582 -0.00045 0.01449 -0.01333 0.00116 1.34698 D8 3.00155 0.00003 0.00077 0.00056 0.00135 3.00290 D9 0.01101 0.00016 0.00330 -0.00166 0.00165 0.01267 D10 -1.02553 -0.00005 0.00307 -0.00127 0.00180 -1.02373 D11 1.05016 0.00023 0.00178 0.00480 0.00658 1.05674 D12 3.11851 0.00034 0.00389 0.00216 0.00605 3.12455 D13 1.92996 -0.00016 -0.00031 0.00201 0.00170 1.93165 D14 -2.27754 0.00013 -0.00160 0.00808 0.00647 -2.27107 D15 -0.20919 0.00024 0.00051 0.00543 0.00594 -0.20325 D16 -0.01795 -0.00021 -0.00370 0.00145 -0.00225 -0.02020 D17 3.12769 0.00005 -0.00393 0.00696 0.00303 3.13072 D18 -2.98821 -0.00019 -0.00062 -0.00169 -0.00231 -2.99052 D19 0.15743 0.00006 -0.00085 0.00382 0.00298 0.16041 D20 -0.00420 -0.00000 0.00019 -0.00122 -0.00103 -0.00523 D21 3.12376 0.00007 -0.00505 0.01031 0.00526 3.12902 D22 0.00303 -0.00011 -0.00206 0.00108 -0.00098 0.00205 D23 -3.12578 -0.00003 0.00056 -0.00099 -0.00042 -3.12620 D24 -0.00079 -0.00008 -0.00204 0.00148 -0.00056 -0.00135 D25 3.13258 -0.00005 -0.00195 0.00213 0.00018 3.13276 D26 0.01616 0.00013 0.00223 -0.00047 0.00176 0.01792 D27 -3.12970 -0.00013 0.00247 -0.00629 -0.00381 -3.13351 D28 -0.00954 -0.00003 -0.00006 -0.00066 -0.00072 -0.01026 D29 3.14046 -0.00006 -0.00015 -0.00132 -0.00147 3.13898 D30 -0.95057 0.00005 0.03147 -0.02047 0.01101 -0.93957 D31 1.20845 -0.00015 0.02604 -0.01424 0.01180 1.22024 D32 -3.02527 -0.00018 0.02703 -0.01599 0.01104 -3.01423 D33 -3.02341 -0.00022 0.03371 -0.02313 0.01058 -3.01282 D34 -0.86438 -0.00042 0.02829 -0.01691 0.01137 -0.85301 D35 1.18508 -0.00045 0.02928 -0.01866 0.01062 1.19570 D36 1.15174 0.00105 0.03294 -0.01651 0.01644 1.16817 D37 -2.97243 0.00085 0.02751 -0.01028 0.01722 -2.95520 D38 -0.92296 0.00082 0.02850 -0.01203 0.01647 -0.90649 D39 1.21893 0.00092 0.01669 0.01545 0.03214 1.25107 D40 -0.85889 0.00049 0.01522 0.01315 0.02836 -0.83053 D41 -2.96780 0.00044 0.01634 0.01051 0.02685 -2.94095 D42 -3.00214 -0.00008 0.01301 0.01733 0.03033 -2.97181 D43 1.20322 -0.00051 0.01154 0.01503 0.02656 1.22978 D44 -0.90569 -0.00057 0.01266 0.01239 0.02505 -0.88064 D45 -0.90329 0.00062 0.01426 0.01697 0.03124 -0.87205 D46 -2.98111 0.00019 0.01279 0.01467 0.02747 -2.95364 D47 1.19317 0.00013 0.01391 0.01203 0.02595 1.21912 D48 -3.08890 0.00049 0.03233 0.02582 0.05816 -3.03074 D49 0.04809 0.00020 0.03260 0.01465 0.04726 0.09535 D50 1.12313 0.00083 0.03417 0.02159 0.05574 1.17888 D51 -2.02307 0.00054 0.03444 0.01042 0.04485 -1.97822 D52 -0.98640 0.00066 0.03294 0.02497 0.05792 -0.92848 D53 2.15059 0.00037 0.03321 0.01381 0.04702 2.19760 D54 1.12356 -0.00022 -0.00445 0.00089 -0.00356 1.12000 D55 -0.97454 -0.00024 -0.00348 -0.00082 -0.00430 -0.97884 D56 -3.06775 -0.00023 -0.00555 0.00262 -0.00293 -3.07068 D57 -1.04691 0.00005 0.00151 -0.00605 -0.00455 -1.05146 D58 3.13817 0.00004 0.00247 -0.00776 -0.00529 3.13288 D59 1.04496 0.00004 0.00041 -0.00432 -0.00391 1.04104 D60 -3.11655 0.00009 -0.00161 -0.00038 -0.00199 -3.11853 D61 1.06854 0.00008 -0.00064 -0.00209 -0.00273 1.06581 D62 -1.02467 0.00008 -0.00270 0.00135 -0.00136 -1.02603 D63 1.89160 0.00004 -0.00099 -0.00006 -0.00105 1.89055 D64 -1.23533 -0.00004 0.00464 -0.01247 -0.00782 -1.24315 D65 -2.22456 -0.00005 -0.00670 0.00737 0.00067 -2.22389 D66 0.93170 -0.00013 -0.00108 -0.00503 -0.00611 0.92559 D67 -0.14053 -0.00005 -0.00198 0.00012 -0.00186 -0.14239 D68 3.01573 -0.00013 0.00365 -0.01229 -0.00864 3.00710 D69 -0.00600 0.00024 0.00305 -0.00163 0.00143 -0.00457 D70 3.13111 -0.00012 0.00073 -0.00624 -0.00549 3.12561 D71 3.14003 0.00052 0.00279 0.00911 0.01189 -3.13126 D72 -0.00605 0.00015 0.00047 0.00450 0.00497 -0.00108 D73 -3.13360 0.00012 -0.00083 0.00609 0.00528 -3.12832 D74 0.01145 0.00033 0.00165 0.00734 0.00901 0.02046 D75 0.00367 -0.00015 -0.00057 -0.00441 -0.00498 -0.00132 D76 -3.13447 0.00006 0.00191 -0.00316 -0.00125 -3.13571 D77 3.14117 -0.00041 -0.00262 -0.00593 -0.00855 3.13262 D78 0.00122 -0.00033 -0.00192 -0.00487 -0.00679 -0.00557 D79 0.00398 -0.00005 -0.00035 -0.00141 -0.00176 0.00222 D80 -3.13597 0.00003 0.00035 -0.00035 0.00000 -3.13597 D81 0.00055 0.00006 0.00057 0.00130 0.00187 0.00242 D82 3.14093 0.00010 0.00038 0.00230 0.00268 -3.13957 D83 3.13860 -0.00015 -0.00199 0.00005 -0.00192 3.13668 D84 -0.00420 -0.00011 -0.00218 0.00105 -0.00112 -0.00532 D85 -0.00044 0.00016 0.00296 -0.00043 0.00252 0.00208 D86 -3.12733 0.00007 0.00238 -0.00201 0.00036 -3.12696 D87 3.12723 0.00008 0.00004 0.00190 0.00195 3.12918 D88 0.00034 -0.00001 -0.00054 0.00032 -0.00021 0.00013 D89 -2.95358 -0.00005 -0.00066 -0.00088 -0.00153 -2.95511 D90 0.19169 -0.00008 -0.00072 -0.00159 -0.00231 0.18938 D91 0.20246 0.00003 0.00235 -0.00327 -0.00093 0.20153 D92 -2.93546 0.00000 0.00228 -0.00399 -0.00171 -2.93717 D93 -3.14082 -0.00001 -0.00054 0.00087 0.00034 -3.14048 D94 0.00065 -0.00005 0.00032 -0.00200 -0.00168 -0.00103 D95 -0.00088 -0.00009 -0.00124 -0.00020 -0.00144 -0.00232 D96 3.14059 -0.00013 -0.00038 -0.00308 -0.00346 3.13713 D97 3.13865 0.00000 0.00044 -0.00085 -0.00042 3.13824 D98 -0.00282 0.00004 -0.00043 0.00205 0.00162 -0.00120 D99 -0.00175 -0.00004 0.00062 -0.00183 -0.00121 -0.00296 D100 3.13997 0.00000 -0.00025 0.00107 0.00082 3.14079 D101 -3.12910 -0.00003 0.00051 -0.00168 -0.00117 -3.13027 D102 0.02586 -0.00002 0.00199 -0.00392 -0.00193 0.02392 D103 0.00883 -0.00000 0.00057 -0.00096 -0.00039 0.00844 D104 -3.11940 0.00001 0.00205 -0.00320 -0.00115 -3.12055 D105 3.13094 0.00003 -0.00080 0.00211 0.00131 3.13225 D106 -0.00690 0.00002 -0.00150 0.00310 0.00160 -0.00530 D107 -0.00708 0.00000 -0.00087 0.00142 0.00055 -0.00653 D108 3.13827 -0.00001 -0.00157 0.00241 0.00084 3.13911 D109 -0.00448 -0.00000 0.00013 -0.00025 -0.00012 -0.00460 D110 -3.13976 0.00001 0.00061 -0.00074 -0.00013 -3.13989 D111 3.12392 -0.00001 -0.00134 0.00198 0.00065 3.12456 D112 -0.01136 0.00000 -0.00087 0.00150 0.00063 -0.01073 D113 0.00102 0.00000 0.00046 -0.00066 -0.00020 0.00082 D114 -3.13779 -0.00001 -0.00020 0.00006 -0.00014 -3.13793 D115 3.13879 0.00001 0.00117 -0.00165 -0.00048 3.13831 D116 -0.00002 -0.00000 0.00050 -0.00093 -0.00042 -0.00044 D117 -0.00172 0.00001 -0.00055 0.00102 0.00047 -0.00125 D118 -3.14113 0.00002 0.00016 0.00031 0.00047 -3.14065 D119 3.13360 -0.00001 -0.00100 0.00147 0.00047 3.13407 D120 -0.00581 0.00001 -0.00029 0.00077 0.00047 -0.00533 D121 0.00344 -0.00001 0.00025 -0.00056 -0.00031 0.00312 D122 -3.14034 -0.00002 -0.00046 0.00015 -0.00031 -3.14066 D123 -3.14092 0.00001 0.00091 -0.00129 -0.00038 -3.14130 D124 -0.00152 -0.00001 0.00021 -0.00058 -0.00037 -0.00189 Item Value Threshold Converged? Maximum Force 0.001923 0.000002 NO RMS Force 0.000375 0.000001 NO Maximum Displacement 0.269969 0.000006 NO RMS Displacement 0.048491 0.000004 NO Predicted change in Energy=-1.725464D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768333 -1.644447 2.622900 2 9 0 -3.563028 -0.942723 1.763891 3 9 0 -6.953846 -0.893678 -1.470539 4 8 0 -0.764676 0.274951 -1.213172 5 7 0 -2.147901 1.982478 0.761433 6 7 0 1.559330 -1.068178 0.255079 7 7 0 -1.873322 2.703336 -0.348197 8 7 0 -3.756811 3.458344 0.631630 9 7 0 8.620262 0.940326 -1.730630 10 6 0 -1.492118 -0.212826 -0.109410 11 6 0 -0.870916 -1.580770 0.303626 12 6 0 -1.375531 0.798796 1.058911 13 6 0 -2.967690 -0.413304 -0.470003 14 6 0 -0.806024 -2.542609 -0.884579 15 6 0 0.492593 -1.406963 0.911119 16 6 0 -3.933267 -0.764122 0.473813 17 6 0 -3.413179 -0.230815 -1.780958 18 6 0 2.660876 -0.970039 1.074433 19 6 0 -5.274830 -0.931848 0.170281 20 6 0 -4.748854 -0.389815 -2.138305 21 6 0 -3.278337 2.435033 1.322817 22 6 0 2.418948 -1.246967 2.397366 23 6 0 -5.659545 -0.738575 -1.150290 24 6 0 3.948224 -0.575486 0.489613 25 6 0 -2.867000 3.576701 -0.382131 26 6 0 5.146156 -0.669388 1.215329 27 6 0 3.986563 -0.088268 -0.826957 28 6 0 6.349549 -0.279315 0.649962 29 6 0 5.184294 0.302926 -1.404279 30 6 0 6.372997 0.210378 -0.665421 31 6 0 7.611058 0.612644 -1.253051 32 1 0 -1.529422 -1.999653 1.070806 33 1 0 -0.326821 1.079857 1.179756 34 1 0 -1.746294 0.385118 1.995308 35 1 0 -0.134480 -2.151289 -1.650219 36 1 0 -1.798304 -2.677558 -1.322762 37 1 0 -0.435218 -3.518022 -0.559407 38 1 0 -0.972279 1.226228 -1.288371 39 1 0 -2.679896 0.036839 -2.533486 40 1 0 -5.991318 -1.200131 0.938149 41 1 0 -5.084897 -0.247634 -3.159847 42 1 0 -3.698829 2.001284 2.219014 43 1 0 3.104597 -1.228530 3.233341 44 1 0 -2.941166 4.322587 -1.161477 45 1 0 5.144054 -1.061165 2.227366 46 1 0 3.060139 -0.018799 -1.386506 47 1 0 7.272343 -0.355984 1.215980 48 1 0 5.207078 0.681894 -2.421149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.471130 0.000000 3 F 8.772226 4.686320 0.000000 4 O 4.555179 4.263380 6.303790 0.000000 5 N 5.012391 3.400634 6.029186 2.954323 0.000000 6 N 2.562097 5.341424 8.688060 3.059536 4.827676 7 N 5.891432 4.539798 6.325337 2.806124 1.351409 8 N 7.104967 4.548512 5.794846 4.742379 2.187149 9 N 9.342755 12.813669 15.683879 9.422714 11.101792 10 C 3.824225 2.886291 5.669807 1.409039 2.451077 11 C 2.840815 3.128410 6.373523 2.399097 3.812744 12 C 3.607167 2.883579 6.354540 2.410378 1.444352 13 C 5.003962 2.371707 4.137786 2.424720 2.815717 14 C 3.948127 4.144286 6.392030 2.836958 4.998641 15 C 1.750036 4.170227 7.834871 2.987001 4.299177 16 C 5.243910 1.353986 3.594605 3.737052 3.288476 17 C 6.235171 3.618732 3.615532 2.755494 3.600464 18 C 2.536591 6.262034 9.946135 4.303201 5.651518 19 C 6.560713 2.338799 2.347944 4.869476 4.315141 20 C 7.394763 4.115705 2.358343 4.143846 4.560835 21 C 5.891342 3.418308 5.691443 4.173211 1.340837 22 C 1.712713 6.023113 10.145678 5.048532 5.827667 23 C 7.508342 3.595764 1.342323 4.999093 4.836369 24 C 3.975588 7.627421 11.081452 5.082730 6.616631 25 C 7.036067 5.051244 6.153961 4.001494 2.089590 26 C 4.700780 8.730723 12.396542 6.459670 7.774425 27 C 4.967918 8.027385 10.988878 4.780728 6.666530 28 C 6.075034 9.997006 13.485336 7.375003 8.794020 29 C 6.285789 9.386404 12.197159 5.952104 7.827661 30 C 6.757640 10.293483 13.396713 7.158951 8.819408 31 C 8.181708 11.678241 14.644205 8.382634 10.058423 32 H 2.795505 2.394373 6.091469 3.312886 4.041732 33 H 3.271675 3.860710 7.405158 2.562361 2.075103 34 H 3.291862 2.262131 6.384827 3.357091 2.057984 35 H 4.396761 4.987156 6.936687 2.544562 5.192106 36 H 4.819046 3.956177 5.457443 3.130129 5.116838 37 H 3.884057 4.670447 7.085891 3.862978 5.910449 38 H 5.154469 4.553310 6.348727 0.976567 2.481067 39 H 6.426922 4.495211 4.501374 2.338375 3.863292 40 H 6.980594 2.577732 2.611925 5.841390 4.993204 41 H 8.345751 5.200234 2.600789 4.767279 5.382916 42 H 5.780140 2.982073 5.708655 4.834189 2.128445 43 H 2.450256 6.833607 11.109046 6.083026 6.633976 44 H 7.980437 6.055409 6.588364 4.595991 3.130967 45 H 4.432110 8.720213 12.651551 6.966749 8.036500 46 H 4.895962 7.392225 10.052481 3.839993 5.978497 47 H 6.778031 10.865070 14.487615 8.419771 9.716791 48 H 7.110327 9.852345 12.299356 6.106280 8.118870 6 7 8 9 10 6 N 0.000000 7 N 5.135305 0.000000 8 N 6.992320 2.253359 0.000000 9 N 7.604860 10.730081 12.849615 0.000000 10 C 3.189955 2.950650 4.376695 10.306228 0.000000 11 C 2.484191 4.447837 5.816240 10.028788 1.558127 12 C 3.570035 2.419715 3.595310 10.378702 1.549821 13 C 4.631254 3.305438 4.101946 11.734655 1.532166 14 C 3.011257 5.380221 6.856929 10.084717 2.549412 15 C 1.297341 4.906933 6.465814 8.862710 2.531110 16 C 5.505353 4.116107 4.229097 12.859075 2.569686 17 C 5.438057 3.610152 4.421374 12.090401 2.546541 18 C 1.376363 6.006373 7.809824 6.858000 4.384314 19 C 6.836045 5.005360 4.668084 14.148925 3.860587 20 C 6.780977 4.587020 4.844070 13.441307 3.841103 21 C 6.067584 2.199623 1.324328 12.374746 3.500430 22 C 2.315232 6.447216 7.962272 7.764077 4.759181 23 C 7.361784 5.179342 4.940624 14.389871 4.327505 24 C 2.450422 6.733721 8.698247 5.390279 5.485223 25 C 6.447739 1.323372 1.354061 11.862804 4.040445 26 C 3.734493 7.943108 9.830651 4.831073 6.784546 27 C 2.832399 6.508496 8.640936 4.831749 5.526873 28 C 4.870773 8.803871 10.775386 3.508686 7.878630 29 C 4.215894 7.529092 9.697677 3.509795 6.820349 30 C 5.064920 8.620746 10.716559 2.591852 7.896093 31 C 6.459337 9.754139 11.869224 1.163594 9.211793 32 H 3.327678 4.924423 5.911333 10.931953 2.141740 33 H 3.004438 2.713299 4.209807 9.409575 2.165848 34 H 4.008443 3.298831 3.917463 11.029795 2.202721 35 H 2.769889 5.318479 7.056635 9.284937 2.823989 36 H 4.043933 5.468951 6.730876 11.036393 2.764214 37 H 3.262414 6.388901 7.818007 10.161219 3.499122 38 H 3.749078 1.969176 4.052451 9.606986 1.931595 39 H 5.193092 3.540658 4.783764 11.364614 2.710959 40 H 7.582631 5.818043 5.175748 15.006739 4.723871 41 H 7.515369 5.189202 5.465654 13.830593 4.713220 42 H 6.397412 3.227371 2.155499 12.980190 3.897873 43 H 3.359108 7.284687 8.707158 7.730945 5.773684 44 H 7.163898 2.103256 2.151144 12.059446 4.876121 45 H 4.091480 8.369502 10.109289 5.635222 7.086535 46 H 2.459355 5.729498 7.914177 5.652726 4.731983 47 H 5.836872 9.769815 11.684725 3.489960 8.865266 48 H 4.850877 7.649537 9.868101 3.491909 7.143100 11 12 13 14 15 11 C 0.000000 12 C 2.547043 0.000000 13 C 2.521496 2.518280 0.000000 14 C 1.530090 3.907235 3.062453 0.000000 15 C 1.502802 2.894323 3.855958 2.490106 0.000000 16 C 3.173936 3.054024 1.395063 3.845503 4.493630 17 C 3.554007 3.643756 1.396555 3.597936 4.887295 18 C 3.666154 4.406994 5.863104 4.281366 2.217887 19 C 4.453464 4.357674 2.449846 4.865954 5.834187 20 C 4.734955 4.797321 2.440559 4.663931 6.148686 21 C 4.791774 2.523408 3.379900 5.980121 5.399105 22 C 3.913870 4.513832 6.158950 4.780198 2.438314 23 C 5.074853 5.059333 2.795474 5.184767 6.522649 24 C 4.926388 5.527669 6.984056 5.325491 3.579164 25 C 5.572623 3.466675 3.992242 6.476576 6.147867 26 C 6.153615 6.686736 8.290985 6.583846 4.721464 27 C 5.205851 5.752863 6.970990 5.384793 4.119186 28 C 7.344988 7.810661 9.385266 7.660257 5.970237 29 C 6.567406 7.024564 8.236547 6.652148 5.504258 30 C 7.524728 7.959852 9.363525 7.691899 6.299240 31 C 8.898213 9.281089 10.657188 8.996592 7.709410 32 H 1.094375 2.802702 2.638031 2.154446 2.113131 33 H 2.853521 1.092425 3.453321 4.196830 2.632087 34 H 2.737297 1.088777 2.864794 4.213009 3.065882 35 H 2.164564 4.193161 3.527121 1.091012 2.740018 36 H 2.169823 4.235109 2.687287 1.093086 3.442797 37 H 2.165087 4.705110 4.007578 1.093007 2.734932 38 H 3.228617 2.419720 2.709143 3.794051 3.730590 39 H 3.733400 3.897084 2.131530 3.589407 4.900465 40 H 5.173589 5.031479 3.426998 5.657903 6.487265 41 H 5.615206 5.714222 3.427138 5.362137 7.001800 42 H 4.949436 2.861736 3.687223 6.216718 5.558305 43 H 4.950960 5.376778 7.159052 5.828982 3.499588 44 H 6.425114 4.449543 4.786178 7.194889 6.993861 45 H 6.336453 6.879661 8.572976 6.876213 4.846460 46 H 4.555161 5.130663 6.109856 4.644218 3.714617 47 H 8.285238 8.726049 10.378059 8.628656 6.867497 48 H 7.034632 7.446826 8.475450 6.993987 6.139520 16 17 18 19 20 16 C 0.000000 17 C 2.374636 0.000000 18 C 6.624641 6.752322 0.000000 19 C 1.385660 2.786489 7.987138 0.000000 20 C 2.761964 1.391764 8.097063 2.428995 0.000000 21 C 3.374068 4.093696 6.850581 4.080467 4.703356 22 C 6.654610 7.246010 1.373087 8.015823 8.525515 23 C 2.370316 2.387828 8.615821 1.388981 1.388224 24 C 7.883764 7.711326 1.467976 9.235458 9.087331 25 C 4.551078 4.092946 7.304234 5.140994 4.728506 26 C 9.110145 9.079224 2.507362 10.476544 10.451615 27 C 8.054346 7.462346 2.479970 9.353048 8.838443 28 C 10.295745 10.060943 3.776717 11.652557 11.443827 29 C 9.369938 8.622256 3.759268 10.648811 9.984293 30 C 10.414729 9.859427 4.266184 11.733497 11.234998 31 C 11.753680 11.069052 5.694416 13.055935 12.432056 32 H 2.767925 3.848361 4.314940 3.997403 4.822314 33 H 4.111578 4.473175 3.624845 5.435880 5.720476 34 H 2.901474 4.173495 4.701873 4.185174 5.167460 35 H 4.567989 3.801997 4.078369 5.587884 4.963211 36 H 3.383339 2.967207 5.342888 4.166883 3.821599 37 H 4.570323 4.600670 4.329832 5.535574 5.557522 38 H 3.979225 2.885066 4.858626 5.029602 4.194818 39 H 3.355045 1.084270 6.523399 3.870709 2.149136 40 H 2.154365 3.870390 8.656326 1.083953 3.415391 41 H 3.846621 2.167086 8.857087 3.404992 1.084753 42 H 3.278439 4.589514 7.112290 3.909520 5.079974 43 H 7.573784 8.283721 2.219141 8.926654 9.551686 44 H 5.434431 4.619526 8.024591 5.901580 5.140882 45 H 9.249916 9.485904 2.739294 10.620803 10.834178 46 H 7.274890 6.488789 2.668425 8.528127 7.853867 47 H 11.237575 11.098544 4.654324 12.603835 12.480447 48 H 9.696271 8.692048 4.629376 10.917420 10.017441 21 22 23 24 25 21 C 0.000000 22 C 6.868102 0.000000 23 C 4.675275 8.837782 0.000000 24 C 7.872778 2.535565 9.748083 0.000000 25 C 2.092714 7.676889 5.197113 8.027943 0.000000 26 C 8.978923 3.027949 11.061832 1.403753 9.208248 27 C 7.985446 3.767792 9.673409 1.404353 7.784677 28 C 10.025797 4.409013 12.151962 2.424828 10.043846 29 C 9.143252 4.949930 10.896700 2.426171 8.751327 30 C 10.102001 5.209512 12.079639 2.798430 9.838187 31 C 11.337333 6.613751 13.339612 4.226687 10.924003 32 H 4.773746 4.232720 4.856079 5.689520 5.915730 33 H 3.250910 3.799464 6.097029 4.635997 3.889245 34 H 2.646044 4.491614 5.144998 5.968033 4.134538 35 H 6.305326 4.870394 5.724687 4.871397 6.471830 36 H 5.943751 5.802686 4.324186 6.381693 6.414254 37 H 6.860390 4.695366 5.947106 5.382707 7.502006 38 H 3.687467 5.585854 5.084288 5.533421 3.152136 39 H 4.580452 7.208306 3.375323 7.310681 4.146561 40 H 4.552214 8.536046 2.164414 9.969246 5.858552 41 H 5.527625 9.390898 2.146988 9.747991 5.221141 42 H 1.080796 6.928935 4.764813 8.252757 3.152750 43 H 7.603528 1.081346 9.811548 2.943843 8.474777 44 H 3.138194 8.509765 5.745004 8.612834 1.081308 45 H 9.163966 2.736718 11.323886 2.164643 9.617498 46 H 7.316967 4.029542 8.752529 2.149051 7.004810 47 H 10.914121 5.073950 13.152162 3.409627 10.992100 48 H 9.438911 5.891711 11.032511 3.411488 8.816362 26 27 28 29 30 26 C 0.000000 27 C 2.419358 0.000000 28 C 1.385623 2.793115 0.000000 29 C 2.794494 1.385963 2.432433 0.000000 30 C 2.411711 2.410467 1.403774 1.402673 0.000000 31 C 3.716483 3.716154 2.451215 2.451118 1.428258 32 H 6.808365 6.138483 8.075571 7.516774 8.387308 33 H 5.745833 4.898642 6.833882 6.136224 7.003444 34 H 7.016141 6.407412 8.233718 7.719910 8.545929 35 H 6.188095 4.681539 7.130060 5.862850 6.992464 36 H 7.661605 6.357274 8.719560 7.592536 8.691515 37 H 6.512769 5.602405 7.614779 6.847801 7.762989 38 H 6.877291 5.150817 7.722238 6.226501 7.441310 39 H 8.706290 6.882556 9.579414 7.949302 9.245251 40 H 11.153558 10.193623 12.378528 11.516964 12.547401 41 H 11.135282 9.367986 12.052477 10.432709 11.735215 42 H 9.293742 8.526982 10.422714 9.742820 10.628688 43 H 2.924547 4.308605 4.254947 5.308297 5.287082 44 H 9.796622 8.219548 10.525027 9.068612 10.193624 45 H 1.085225 3.408109 2.133709 3.879589 3.390478 46 H 3.397688 1.084520 3.877536 2.148454 3.398163 47 H 2.149161 3.878353 1.085267 3.414656 2.160848 48 H 3.879903 2.150408 3.414803 1.085430 2.159693 31 32 33 34 35 31 C 0.000000 32 H 9.786356 0.000000 33 H 8.315453 3.307794 0.000000 34 H 9.907757 2.566879 1.778397 0.000000 35 H 8.233494 3.061508 4.299542 4.724529 0.000000 36 H 9.968269 2.502203 4.748266 4.515781 1.775528 37 H 9.071169 2.481999 4.917005 4.845616 1.774338 38 H 8.605313 4.035149 2.555326 3.476940 3.498638 39 H 10.386280 4.296721 4.518077 4.637121 3.470909 40 H 13.896480 4.534904 6.110913 4.653045 6.473554 41 H 12.867138 5.797361 6.575232 6.174323 5.514482 42 H 11.912057 4.693848 3.646852 2.544490 6.702195 43 H 6.620108 5.171588 4.617412 5.260013 5.932307 44 H 11.185772 6.851775 4.778228 5.186200 7.073007 45 H 4.582690 6.837666 5.967573 7.044323 6.639801 46 H 4.596455 5.570119 4.389105 5.890808 3.850019 47 H 2.673778 8.955098 7.733709 9.082533 8.142435 48 H 2.673643 8.047662 6.614297 8.242727 6.095367 36 37 38 39 40 36 H 0.000000 37 H 1.774005 0.000000 38 H 3.990370 4.829880 0.000000 39 H 3.100163 4.644632 2.425060 0.000000 40 H 4.987572 6.203671 6.002946 4.954580 0.000000 41 H 4.481195 6.251179 4.752717 2.501456 4.303768 42 H 6.168285 6.988099 4.509605 5.242474 4.140674 43 H 6.848080 5.670715 6.564498 8.265459 9.381066 44 H 7.094658 8.253327 3.671519 4.507583 6.649231 45 H 7.963195 6.703024 7.416340 9.224182 11.210616 46 H 5.538730 5.014597 4.221388 5.853773 9.419578 47 H 9.701112 8.518039 8.760649 10.642363 13.293400 48 H 7.846512 7.276049 6.305865 7.914106 11.841916 41 42 43 44 45 41 H 0.000000 42 H 5.992576 0.000000 43 H 10.435652 7.599156 0.000000 44 H 5.429179 4.170158 9.310240 0.000000 45 H 11.589450 9.358165 2.280215 10.287848 0.000000 46 H 8.338988 7.922384 4.775816 7.410393 4.299919 47 H 13.109577 11.266296 4.711814 11.482905 2.459633 48 H 10.360234 10.128528 6.327985 9.013062 4.964969 46 47 48 46 H 0.000000 47 H 4.962791 0.000000 48 H 2.484110 4.309434 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2880331 0.0627148 0.0601157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.6510291889 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.5966246529 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.003668 0.008295 0.004467 Rot= 1.000000 -0.000223 -0.000097 0.000561 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3032 2450. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2423 761. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26017277 A.U. after 10 cycles NFock= 10 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 -0.000287319 -0.000008394 0.000052600 2 9 -0.000286257 -0.000556208 0.000205915 3 9 0.000057928 -0.000049549 0.000050916 4 8 -0.000144183 0.000139499 0.000041962 5 7 0.000566955 0.000987512 -0.000642035 6 7 0.000306520 0.000220538 0.000161483 7 7 0.001013724 -0.001125869 -0.000469642 8 7 -0.000773921 0.000246794 0.000471633 9 7 -0.000374081 -0.000096287 0.000139227 10 6 -0.000168692 -0.000133963 0.000335963 11 6 -0.000030248 0.000504398 -0.000613748 12 6 0.000403900 0.000283229 0.000026906 13 6 0.000042879 0.000178044 -0.000631361 14 6 0.000097559 0.000228353 0.000094118 15 6 0.000443300 0.000047554 0.000067847 16 6 -0.000011745 -0.000116595 -0.000334893 17 6 0.000366592 -0.000332942 0.000468470 18 6 -0.000255418 -0.000040526 -0.000576757 19 6 -0.000137116 -0.000003742 -0.000213638 20 6 -0.000185910 -0.000106874 0.000212010 21 6 -0.000004037 0.001226241 -0.001152660 22 6 -0.000104746 -0.000041109 0.000116078 23 6 0.000031632 0.000124472 -0.000024738 24 6 -0.000034795 0.000108633 -0.000328235 25 6 -0.000175013 -0.001365610 0.001851491 26 6 -0.000271180 0.000158370 -0.000420839 27 6 -0.000266681 -0.000352097 0.000774284 28 6 -0.000254014 0.000152126 -0.000497074 29 6 0.000348397 -0.000105096 0.000510725 30 6 -0.000011037 -0.000032695 0.000145855 31 6 0.000796820 0.000181259 -0.000279133 32 1 -0.000503766 -0.000068281 0.000308901 33 1 0.000121472 -0.000073076 -0.000089995 34 1 0.000272034 0.000146832 -0.000108727 35 1 0.000047825 0.000114423 0.000060417 36 1 -0.000082318 0.000031214 0.000010708 37 1 0.000096805 -0.000053331 -0.000020217 38 1 -0.000422102 -0.000459095 0.000227937 39 1 0.000218139 0.000090788 0.000056523 40 1 0.000028484 0.000037312 -0.000085094 41 1 0.000003910 0.000001930 0.000130921 42 1 -0.000184656 0.000059406 -0.000152130 43 1 -0.000146411 0.000047606 -0.000079764 44 1 -0.000044768 -0.000069162 0.000180101 45 1 -0.000028161 -0.000075239 0.000052859 46 1 -0.000276019 -0.000092489 0.000050300 47 1 0.000071665 0.000066461 -0.000177723 48 1 0.000128056 -0.000024764 0.000092257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001851491 RMS 0.000383113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538589 RMS 0.000371792 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= -6.45D-05 DEPred=-1.73D-04 R= 3.74D-01 Trust test= 3.74D-01 RLast= 1.63D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00246 0.00266 0.00374 0.00666 0.00741 Eigenvalues --- 0.01105 0.01191 0.01260 0.01435 0.01685 Eigenvalues --- 0.01694 0.01697 0.01735 0.01780 0.01796 Eigenvalues --- 0.01983 0.02052 0.02062 0.02123 0.02131 Eigenvalues --- 0.02160 0.02166 0.02170 0.02173 0.02187 Eigenvalues --- 0.02197 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02247 0.02259 0.02296 0.02361 0.02427 Eigenvalues --- 0.02499 0.02557 0.02565 0.03913 0.04683 Eigenvalues --- 0.04804 0.05410 0.05435 0.05644 0.05682 Eigenvalues --- 0.05856 0.06358 0.07026 0.09060 0.12510 Eigenvalues --- 0.13697 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16174 0.16775 Eigenvalues --- 0.16859 0.18117 0.19999 0.21511 0.22000 Eigenvalues --- 0.22267 0.22548 0.23332 0.23629 0.23856 Eigenvalues --- 0.23924 0.24456 0.24636 0.24696 0.24813 Eigenvalues --- 0.24998 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26528 0.26972 0.28113 0.29234 0.29358 Eigenvalues --- 0.29466 0.31098 0.32362 0.32895 0.34357 Eigenvalues --- 0.34436 0.34456 0.34494 0.34721 0.35131 Eigenvalues --- 0.35260 0.35336 0.35346 0.35398 0.35457 Eigenvalues --- 0.35501 0.35562 0.35878 0.35882 0.35930 Eigenvalues --- 0.36110 0.39086 0.40989 0.41515 0.42198 Eigenvalues --- 0.42502 0.42930 0.43903 0.45245 0.45624 Eigenvalues --- 0.46547 0.46883 0.47243 0.47343 0.47433 Eigenvalues --- 0.47645 0.47870 0.48184 0.49594 0.51824 Eigenvalues --- 0.52253 0.52732 0.55417 0.55987 0.59585 Eigenvalues --- 0.61265 0.64977 1.25740 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.46885005D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.31155 0.34871 0.33974 Iteration 1 RMS(Cart)= 0.02648843 RMS(Int)= 0.00010920 Iteration 2 RMS(Cart)= 0.00024113 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30709 -0.00015 0.00198 -0.00253 -0.00055 3.30654 R2 3.23656 0.00005 0.00209 -0.00229 -0.00020 3.23636 R3 2.55866 0.00019 0.00218 -0.00233 -0.00016 2.55851 R4 2.53662 -0.00006 -0.00270 0.00304 0.00034 2.53696 R5 2.66270 -0.00061 -0.00311 0.00284 -0.00028 2.66242 R6 1.84544 -0.00038 -0.00028 0.00010 -0.00018 1.84526 R7 2.55379 -0.00130 -0.00097 -0.00019 -0.00116 2.55263 R8 2.72943 -0.00026 -0.00145 0.00159 0.00014 2.72957 R9 2.53381 0.00052 0.00202 -0.00168 0.00033 2.53415 R10 2.45162 -0.00025 -0.00227 0.00237 0.00011 2.45172 R11 2.60095 -0.00074 -0.00149 0.00083 -0.00066 2.60029 R12 2.50081 0.00031 0.00055 -0.00027 0.00027 2.50109 R13 2.50262 -0.00126 -0.00316 0.00241 -0.00074 2.50187 R14 2.55880 -0.00039 -0.00133 0.00094 -0.00039 2.55842 R15 2.19887 -0.00041 -0.00066 0.00058 -0.00008 2.19879 R16 2.94443 -0.00108 -0.00062 -0.00136 -0.00198 2.94246 R17 2.92874 0.00022 -0.00015 0.00026 0.00010 2.92884 R18 2.89537 0.00001 -0.00052 0.00070 0.00017 2.89555 R19 2.89145 -0.00031 -0.00043 -0.00003 -0.00047 2.89098 R20 2.83988 -0.00025 -0.00078 0.00034 -0.00043 2.83945 R21 2.06807 0.00055 0.00144 -0.00103 0.00041 2.06848 R22 2.06438 0.00009 0.00033 -0.00022 0.00010 2.06449 R23 2.05749 -0.00024 0.00013 -0.00027 -0.00014 2.05735 R24 2.63629 0.00042 -0.00071 0.00128 0.00058 2.63686 R25 2.63911 -0.00069 -0.00079 0.00017 -0.00062 2.63849 R26 2.06171 0.00003 -0.00025 0.00039 0.00015 2.06186 R27 2.06563 0.00007 0.00023 -0.00019 0.00004 2.06567 R28 2.06548 0.00008 0.00015 -0.00005 0.00010 2.06559 R29 2.61852 0.00012 -0.00031 0.00052 0.00021 2.61873 R30 2.63005 0.00006 -0.00044 0.00057 0.00012 2.63018 R31 2.04897 0.00013 0.00031 -0.00022 0.00009 2.04906 R32 2.59476 0.00025 -0.00007 0.00037 0.00031 2.59507 R33 2.77407 -0.00021 -0.00020 -0.00014 -0.00034 2.77374 R34 2.62479 -0.00034 0.00018 -0.00061 -0.00043 2.62436 R35 2.04837 -0.00009 -0.00018 0.00006 -0.00012 2.04826 R36 2.62336 -0.00034 -0.00000 -0.00041 -0.00042 2.62294 R37 2.04989 -0.00012 -0.00014 -0.00004 -0.00018 2.04971 R38 2.04241 -0.00008 0.00013 -0.00029 -0.00016 2.04225 R39 2.04345 -0.00015 -0.00030 0.00010 -0.00020 2.04324 R40 2.65271 -0.00030 -0.00139 0.00122 -0.00017 2.65254 R41 2.65384 -0.00093 -0.00127 0.00026 -0.00101 2.65283 R42 2.04338 -0.00017 -0.00024 -0.00003 -0.00027 2.04311 R43 2.61845 0.00025 0.00009 0.00021 0.00029 2.61874 R44 2.05078 0.00008 0.00064 -0.00062 0.00002 2.05080 R45 2.61909 0.00042 0.00028 0.00018 0.00046 2.61955 R46 2.04944 0.00020 0.00055 -0.00029 0.00025 2.04970 R47 2.65275 -0.00060 -0.00112 0.00053 -0.00059 2.65216 R48 2.05086 -0.00004 0.00014 -0.00022 -0.00008 2.05078 R49 2.65067 -0.00032 -0.00082 0.00055 -0.00027 2.65040 R50 2.05117 -0.00009 0.00011 -0.00028 -0.00017 2.05099 R51 2.69902 0.00045 0.00128 -0.00086 0.00042 2.69944 A1 1.56235 -0.00036 -0.00164 0.00118 -0.00046 1.56189 A2 1.86271 -0.00086 0.00007 -0.00254 -0.00247 1.86023 A3 2.09163 -0.00078 -0.00133 0.00025 -0.00109 2.09055 A4 1.91244 0.00035 -0.00069 0.00113 0.00044 1.91289 A5 2.26687 0.00041 0.00179 -0.00154 0.00025 2.26712 A6 1.95590 -0.00007 0.00132 -0.00187 -0.00056 1.95535 A7 1.79314 -0.00127 -0.00172 -0.00085 -0.00258 1.79057 A8 1.79350 -0.00127 -0.00160 -0.00172 -0.00332 1.79018 A9 1.88152 0.00058 -0.00036 -0.00101 -0.00136 1.88015 A10 1.90257 -0.00065 -0.00152 -0.00082 -0.00234 1.90023 A11 1.93707 -0.00057 -0.00093 -0.00059 -0.00151 1.93555 A12 1.92116 -0.00034 0.00085 -0.00075 0.00008 1.92124 A13 1.90866 -0.00053 -0.00271 0.00385 0.00115 1.90981 A14 1.91269 0.00149 0.00458 -0.00071 0.00387 1.91656 A15 1.94222 0.00005 -0.00218 0.00194 -0.00024 1.94199 A16 1.94696 -0.00022 -0.00157 0.00000 -0.00156 1.94540 A17 1.85665 -0.00004 -0.00009 0.00051 0.00041 1.85706 A18 1.92638 0.00001 -0.00070 0.00006 -0.00063 1.92575 A19 1.90635 0.00009 0.00316 -0.00179 0.00137 1.90772 A20 1.88266 0.00013 0.00165 -0.00086 0.00078 1.88344 A21 1.91712 -0.00013 0.00107 -0.00141 -0.00034 1.91678 A22 1.90211 -0.00010 -0.00009 -0.00080 -0.00089 1.90122 A23 1.88222 0.00024 0.00191 -0.00058 0.00134 1.88355 A24 1.90027 -0.00022 -0.00378 0.00253 -0.00125 1.89902 A25 1.95489 0.00025 0.00048 0.00085 0.00133 1.95621 A26 1.90659 -0.00006 0.00045 -0.00067 -0.00022 1.90637 A27 2.14154 0.00153 0.00271 -0.00071 0.00201 2.14355 A28 2.10718 -0.00137 -0.00257 0.00087 -0.00170 2.10549 A29 2.03437 -0.00015 -0.00008 -0.00020 -0.00027 2.03410 A30 1.92368 -0.00021 -0.00405 0.00381 -0.00023 1.92344 A31 1.92880 -0.00005 0.00009 -0.00014 -0.00005 1.92875 A32 1.92234 0.00009 0.00103 -0.00079 0.00024 1.92258 A33 1.89835 0.00011 0.00120 -0.00119 0.00001 1.89836 A34 1.89658 0.00003 0.00069 -0.00088 -0.00019 1.89639 A35 1.89342 0.00003 0.00112 -0.00091 0.00021 1.89363 A36 1.98287 0.00037 0.00038 0.00036 0.00075 1.98362 A37 2.12077 -0.00006 0.00106 -0.00146 -0.00038 2.12039 A38 2.17952 -0.00032 -0.00153 0.00113 -0.00038 2.17914 A39 2.08119 0.00063 0.00043 0.00062 0.00105 2.08224 A40 2.04596 -0.00049 -0.00036 -0.00051 -0.00086 2.04510 A41 2.15598 -0.00014 -0.00005 -0.00012 -0.00017 2.15581 A42 2.13203 0.00018 -0.00011 0.00041 0.00030 2.13232 A43 2.05785 -0.00029 -0.00348 0.00346 -0.00002 2.05784 A44 2.09328 0.00011 0.00360 -0.00388 -0.00028 2.09301 A45 2.00222 -0.00001 -0.00070 0.00076 0.00007 2.00229 A46 2.07585 -0.00050 -0.00224 0.00138 -0.00085 2.07500 A47 2.20502 0.00051 0.00292 -0.00215 0.00076 2.20578 A48 2.04832 0.00012 0.00086 -0.00070 0.00016 2.04848 A49 2.11150 -0.00002 0.00050 -0.00058 -0.00008 2.11143 A50 2.12335 -0.00010 -0.00136 0.00128 -0.00008 2.12327 A51 2.06637 0.00009 0.00105 -0.00103 0.00001 2.06639 A52 2.12248 -0.00001 0.00096 -0.00107 -0.00011 2.12237 A53 2.09433 -0.00008 -0.00200 0.00210 0.00010 2.09443 A54 1.92504 0.00065 0.00156 0.00017 0.00173 1.92677 A55 2.14091 -0.00014 -0.00044 0.00031 -0.00013 2.14078 A56 2.21719 -0.00051 -0.00109 -0.00052 -0.00161 2.21558 A57 1.92142 0.00007 0.00064 -0.00045 0.00019 1.92161 A58 2.10975 -0.00009 0.00090 -0.00136 -0.00046 2.10928 A59 2.25195 0.00001 -0.00155 0.00183 0.00028 2.25223 A60 2.06896 -0.00001 0.00057 -0.00064 -0.00007 2.06890 A61 2.08492 0.00011 0.00111 -0.00101 0.00010 2.08502 A62 2.12930 -0.00010 -0.00168 0.00165 -0.00003 2.12927 A63 2.12285 0.00060 0.00220 -0.00108 0.00112 2.12397 A64 2.08366 -0.00045 -0.00221 0.00148 -0.00073 2.08292 A65 2.07668 -0.00015 0.00001 -0.00040 -0.00038 2.07629 A66 2.00044 0.00154 0.00244 0.00122 0.00367 2.00410 A67 2.12377 -0.00068 -0.00070 -0.00088 -0.00159 2.12218 A68 2.15895 -0.00086 -0.00174 -0.00033 -0.00207 2.15688 A69 2.10758 0.00012 0.00014 0.00010 0.00025 2.10782 A70 2.09973 -0.00010 -0.00111 0.00102 -0.00009 2.09964 A71 2.07581 -0.00002 0.00096 -0.00112 -0.00016 2.07565 A72 2.10834 -0.00003 -0.00119 0.00127 0.00008 2.10842 A73 2.07441 -0.00020 -0.00255 0.00220 -0.00035 2.07406 A74 2.10043 0.00023 0.00375 -0.00347 0.00028 2.10070 A75 2.08868 0.00019 0.00118 -0.00091 0.00028 2.08896 A76 2.10108 0.00011 0.00167 -0.00142 0.00024 2.10132 A77 2.09341 -0.00030 -0.00285 0.00233 -0.00052 2.09289 A78 2.08785 0.00034 0.00234 -0.00185 0.00049 2.08834 A79 2.10241 -0.00003 0.00047 -0.00048 -0.00001 2.10240 A80 2.09292 -0.00030 -0.00281 0.00233 -0.00048 2.09245 A81 2.09722 -0.00047 -0.00249 0.00178 -0.00071 2.09651 A82 2.09238 0.00018 0.00063 -0.00030 0.00034 2.09272 A83 2.09358 0.00029 0.00185 -0.00148 0.00037 2.09395 A84 3.14051 0.00008 0.00045 0.00108 0.00152 3.14203 A85 3.14129 -0.00002 -0.00037 0.00012 -0.00025 3.14104 D1 0.00545 -0.00001 -0.00073 0.00109 0.00037 0.00582 D2 -3.12907 0.00006 0.00634 -0.00468 0.00165 -3.12742 D3 -0.00402 -0.00002 0.00042 -0.00193 -0.00152 -0.00554 D4 3.12622 -0.00003 -0.00065 -0.00033 -0.00099 3.12523 D5 -2.84636 -0.00023 0.00337 -0.00423 -0.00086 -2.84722 D6 -0.76126 -0.00067 0.00332 -0.00617 -0.00285 -0.76412 D7 1.34698 0.00039 0.00744 -0.00796 -0.00052 1.34646 D8 3.00290 0.00007 -0.00049 0.00128 0.00079 3.00369 D9 0.01267 0.00009 0.00074 0.00238 0.00312 0.01579 D10 -1.02373 0.00035 0.00050 0.00633 0.00683 -1.01690 D11 1.05674 -0.00005 -0.00352 0.00808 0.00456 1.06130 D12 3.12455 -0.00003 -0.00195 0.00651 0.00457 3.12912 D13 1.93165 0.00028 -0.00135 0.00529 0.00394 1.93559 D14 -2.27107 -0.00012 -0.00537 0.00704 0.00167 -2.26940 D15 -0.20325 -0.00010 -0.00380 0.00547 0.00168 -0.20157 D16 -0.02020 -0.00011 -0.00056 -0.00255 -0.00310 -0.02331 D17 3.13072 -0.00016 -0.00432 0.00210 -0.00222 3.12850 D18 -2.99052 0.00006 0.00123 -0.00155 -0.00031 -2.99083 D19 0.16041 0.00000 -0.00253 0.00310 0.00057 0.16098 D20 -0.00523 0.00004 0.00082 0.00010 0.00092 -0.00431 D21 3.12902 -0.00003 -0.00649 0.00608 -0.00042 3.12860 D22 0.00205 -0.00006 -0.00050 -0.00168 -0.00217 -0.00012 D23 -3.12620 -0.00003 0.00061 -0.00123 -0.00062 -3.12682 D24 -0.00135 -0.00008 -0.00078 -0.00150 -0.00228 -0.00363 D25 3.13276 -0.00005 -0.00123 0.00010 -0.00113 3.13163 D26 0.01792 0.00003 0.00006 0.00148 0.00153 0.01945 D27 -3.13351 0.00009 0.00403 -0.00342 0.00061 -3.13291 D28 -0.01026 0.00003 0.00047 0.00007 0.00053 -0.00973 D29 3.13898 -0.00000 0.00093 -0.00157 -0.00064 3.13834 D30 -0.93957 0.00014 0.01032 0.00841 0.01874 -0.92083 D31 1.22024 0.00002 0.00669 0.00992 0.01661 1.23686 D32 -3.01423 0.00003 0.00777 0.00919 0.01697 -2.99726 D33 -3.01282 0.00078 0.01189 0.01042 0.02231 -2.99051 D34 -0.85301 0.00066 0.00826 0.01193 0.02019 -0.83282 D35 1.19570 0.00067 0.00934 0.01120 0.02054 1.21625 D36 1.16817 -0.00051 0.00742 0.00934 0.01676 1.18493 D37 -2.95520 -0.00063 0.00379 0.01085 0.01463 -2.94057 D38 -0.90649 -0.00062 0.00487 0.01011 0.01498 -0.89150 D39 1.25107 -0.00047 -0.01263 -0.00301 -0.01565 1.23542 D40 -0.83053 -0.00015 -0.01087 -0.00273 -0.01360 -0.84413 D41 -2.94095 -0.00009 -0.00919 -0.00414 -0.01333 -2.95428 D42 -2.97181 -0.00036 -0.01349 -0.00516 -0.01865 -2.99046 D43 1.22978 -0.00004 -0.01173 -0.00488 -0.01660 1.21318 D44 -0.88064 0.00002 -0.01004 -0.00629 -0.01633 -0.89697 D45 -0.87205 -0.00028 -0.01339 -0.00132 -0.01472 -0.88677 D46 -2.95364 0.00004 -0.01163 -0.00104 -0.01267 -2.96632 D47 1.21912 0.00010 -0.00995 -0.00245 -0.01240 1.20672 D48 -3.03074 -0.00036 -0.02165 -0.00152 -0.02317 -3.05391 D49 0.09535 -0.00014 -0.01399 -0.00535 -0.01934 0.07600 D50 1.17888 -0.00039 -0.01895 -0.00235 -0.02129 1.15759 D51 -1.97822 -0.00016 -0.01129 -0.00617 -0.01746 -1.99568 D52 -0.92848 -0.00057 -0.02114 -0.00338 -0.02452 -0.95301 D53 2.19760 -0.00034 -0.01348 -0.00721 -0.02070 2.17691 D54 1.12000 -0.00011 -0.00008 -0.00413 -0.00421 1.11579 D55 -0.97884 -0.00007 0.00098 -0.00502 -0.00404 -0.98289 D56 -3.07068 -0.00014 -0.00114 -0.00329 -0.00444 -3.07512 D57 -1.05146 0.00014 0.00399 -0.00556 -0.00158 -1.05304 D58 3.13288 0.00017 0.00505 -0.00646 -0.00141 3.13147 D59 1.04104 0.00010 0.00293 -0.00473 -0.00181 1.03924 D60 -3.11853 -0.00007 0.00046 -0.00345 -0.00300 -3.12153 D61 1.06581 -0.00004 0.00151 -0.00435 -0.00283 1.06298 D62 -1.02603 -0.00011 -0.00060 -0.00262 -0.00322 -1.02925 D63 1.89055 -0.00008 0.00016 -0.00392 -0.00376 1.88679 D64 -1.24315 -0.00000 0.00802 -0.01036 -0.00233 -1.24548 D65 -2.22389 -0.00017 -0.00427 -0.00137 -0.00564 -2.22953 D66 0.92559 -0.00009 0.00359 -0.00781 -0.00421 0.92138 D67 -0.14239 0.00002 0.00016 -0.00402 -0.00387 -0.14626 D68 3.00710 0.00010 0.00802 -0.01046 -0.00244 3.00466 D69 -0.00457 -0.00017 0.00075 -0.00183 -0.00109 -0.00566 D70 3.12561 0.00006 0.00419 -0.00307 0.00112 3.12673 D71 -3.13126 -0.00038 -0.00660 0.00184 -0.00476 -3.13602 D72 -0.00108 -0.00015 -0.00316 0.00060 -0.00255 -0.00363 D73 -3.12832 -0.00005 -0.00411 0.00353 -0.00058 -3.12890 D74 0.02046 -0.00015 -0.00527 0.00400 -0.00128 0.01919 D75 -0.00132 0.00017 0.00310 -0.00007 0.00303 0.00172 D76 -3.13571 0.00008 0.00194 0.00040 0.00234 -3.13337 D77 3.13262 0.00026 0.00439 -0.00176 0.00263 3.13525 D78 -0.00557 0.00021 0.00358 -0.00157 0.00201 -0.00356 D79 0.00222 0.00003 0.00101 -0.00055 0.00046 0.00268 D80 -3.13597 -0.00003 0.00020 -0.00036 -0.00016 -3.13613 D81 0.00242 -0.00008 -0.00097 -0.00047 -0.00144 0.00098 D82 -3.13957 -0.00007 -0.00163 0.00068 -0.00095 -3.14052 D83 3.13668 0.00002 0.00019 -0.00092 -0.00074 3.13594 D84 -0.00532 0.00002 -0.00047 0.00023 -0.00024 -0.00556 D85 0.00208 0.00005 -0.00006 0.00246 0.00240 0.00449 D86 -3.12696 0.00006 0.00110 0.00072 0.00182 -3.12515 D87 3.12918 0.00001 -0.00132 0.00201 0.00069 3.12987 D88 0.00013 0.00002 -0.00016 0.00027 0.00011 0.00024 D89 -2.95511 -0.00003 0.00068 -0.00218 -0.00150 -2.95660 D90 0.18938 -0.00005 0.00118 -0.00356 -0.00238 0.18700 D91 0.20153 0.00002 0.00197 -0.00170 0.00027 0.20180 D92 -2.93717 -0.00001 0.00247 -0.00308 -0.00061 -2.93778 D93 -3.14048 -0.00003 -0.00054 -0.00009 -0.00062 -3.14111 D94 -0.00103 0.00008 0.00134 -0.00004 0.00131 0.00028 D95 -0.00232 0.00002 0.00029 -0.00029 0.00000 -0.00232 D96 3.13713 0.00013 0.00216 -0.00024 0.00193 3.13906 D97 3.13824 0.00005 0.00053 0.00058 0.00111 3.13935 D98 -0.00120 -0.00005 -0.00136 0.00053 -0.00083 -0.00203 D99 -0.00296 0.00005 0.00118 -0.00055 0.00063 -0.00233 D100 3.14079 -0.00006 -0.00071 -0.00060 -0.00132 3.13947 D101 -3.13027 -0.00002 0.00110 -0.00181 -0.00072 -3.13099 D102 0.02392 0.00001 0.00246 -0.00271 -0.00025 0.02368 D103 0.00844 0.00001 0.00059 -0.00043 0.00016 0.00860 D104 -3.12055 0.00003 0.00196 -0.00133 0.00063 -3.11992 D105 3.13225 0.00001 -0.00136 0.00198 0.00062 3.13287 D106 -0.00530 -0.00000 -0.00195 0.00229 0.00033 -0.00497 D107 -0.00653 -0.00001 -0.00088 0.00064 -0.00024 -0.00677 D108 3.13911 -0.00003 -0.00147 0.00095 -0.00052 3.13859 D109 -0.00460 -0.00000 0.00016 -0.00020 -0.00005 -0.00464 D110 -3.13989 0.00001 0.00044 -0.00012 0.00031 -3.13957 D111 3.12456 -0.00003 -0.00121 0.00070 -0.00051 3.12405 D112 -0.01073 -0.00001 -0.00093 0.00078 -0.00015 -0.01088 D113 0.00082 0.00001 0.00040 -0.00020 0.00020 0.00102 D114 -3.13793 -0.00001 -0.00002 -0.00025 -0.00027 -3.13820 D115 3.13831 0.00002 0.00100 -0.00050 0.00049 3.13880 D116 -0.00044 0.00000 0.00058 -0.00055 0.00002 -0.00042 D117 -0.00125 -0.00000 -0.00064 0.00064 0.00001 -0.00124 D118 -3.14065 0.00002 -0.00024 0.00080 0.00057 -3.14008 D119 3.13407 -0.00002 -0.00089 0.00055 -0.00035 3.13372 D120 -0.00533 0.00000 -0.00049 0.00071 0.00022 -0.00512 D121 0.00312 -0.00000 0.00036 -0.00044 -0.00009 0.00304 D122 -3.14066 -0.00002 -0.00005 -0.00060 -0.00065 -3.14130 D123 -3.14130 0.00002 0.00078 -0.00040 0.00038 -3.14091 D124 -0.00189 -0.00000 0.00037 -0.00055 -0.00018 -0.00207 Item Value Threshold Converged? Maximum Force 0.001539 0.000002 NO RMS Force 0.000372 0.000001 NO Maximum Displacement 0.112613 0.000006 NO RMS Displacement 0.026493 0.000004 NO Predicted change in Energy=-7.328191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.754110 -1.653217 2.616589 2 9 0 -3.551163 -0.999942 1.764634 3 9 0 -6.972066 -0.897210 -1.435731 4 8 0 -0.781542 0.259153 -1.229044 5 7 0 -2.116755 1.985360 0.744837 6 7 0 1.552943 -1.070664 0.252512 7 7 0 -1.836855 2.690647 -0.372695 8 7 0 -3.702160 3.488037 0.614285 9 7 0 8.610698 0.961178 -1.714030 10 6 0 -1.498585 -0.224247 -0.116771 11 6 0 -0.875304 -1.591554 0.291264 12 6 0 -1.363153 0.790657 1.046733 13 6 0 -2.977850 -0.421883 -0.463941 14 6 0 -0.800723 -2.545663 -0.902273 15 6 0 0.485115 -1.414608 0.904190 16 6 0 -3.933417 -0.794473 0.482168 17 6 0 -3.436194 -0.218383 -1.766999 18 6 0 2.650538 -0.970307 1.076298 19 6 0 -5.277362 -0.960646 0.187959 20 6 0 -4.774877 -0.374280 -2.114580 21 6 0 -3.236591 2.461342 1.308507 22 6 0 2.403754 -1.248189 2.398302 23 6 0 -5.675177 -0.743343 -1.124731 24 6 0 3.938305 -0.570718 0.496284 25 6 0 -2.815510 3.581104 -0.404595 26 6 0 5.134646 -0.659375 1.225109 27 6 0 3.978667 -0.084602 -0.820062 28 6 0 6.338246 -0.265012 0.662786 29 6 0 5.176737 0.310948 -1.394293 30 6 0 6.363890 0.223759 -0.652567 31 6 0 7.602293 0.629819 -1.237405 32 1 0 -1.535404 -2.016870 1.053831 33 1 0 -0.309615 1.055789 1.161947 34 1 0 -1.736351 0.387800 1.986790 35 1 0 -0.129628 -2.145062 -1.663604 36 1 0 -1.790881 -2.684459 -1.344086 37 1 0 -0.424065 -3.520569 -0.582165 38 1 0 -0.989762 1.210299 -1.302919 39 1 0 -2.710807 0.064233 -2.521771 40 1 0 -5.985604 -1.246472 0.957062 41 1 0 -5.120724 -0.214734 -3.130168 42 1 0 -3.659647 2.041476 2.209990 43 1 0 3.085267 -1.227050 3.237451 44 1 0 -2.881573 4.322237 -1.188989 45 1 0 5.131439 -1.050856 2.237271 46 1 0 3.053396 -0.019627 -1.382312 47 1 0 7.259875 -0.337909 1.231115 48 1 0 5.201021 0.688905 -2.411406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437114 0.000000 3 F 8.757091 4.685665 0.000000 4 O 4.561171 4.268282 6.300990 0.000000 5 N 4.998456 3.465478 6.052944 2.942582 0.000000 6 N 2.562491 5.323854 8.692297 3.068101 4.800870 7 N 5.875208 4.596463 6.353987 2.785530 1.350796 8 N 7.092253 4.635521 5.841681 4.727955 2.188285 9 N 9.344265 12.800702 15.695655 9.430919 11.053199 10 C 3.819404 2.890409 5.670231 1.408892 2.450891 11 C 2.840057 3.111438 6.374569 2.396924 3.813298 12 C 3.594408 2.917022 6.361716 2.408304 1.444428 13 C 4.993333 2.372632 4.138124 2.423419 2.827976 14 C 3.949222 4.131171 6.409949 2.823852 4.997507 15 C 1.749744 4.147753 7.832781 2.992755 4.284262 16 C 5.221696 1.353904 3.594756 3.738006 3.331175 17 C 6.231632 3.618906 3.615651 2.750383 3.592592 18 C 2.536789 6.239854 9.945357 4.313392 5.618978 19 C 6.538850 2.338206 2.347853 4.869107 4.356432 20 C 7.388460 4.115487 2.358375 4.139098 4.561774 21 C 5.879317 3.505352 5.724026 4.161257 1.341013 22 C 1.712606 5.993680 10.135531 5.057255 5.798688 23 C 7.494070 3.595234 1.342504 4.996353 4.858340 24 C 3.975750 7.608224 11.084920 5.093368 6.577162 25 C 7.019106 5.121789 6.196410 3.981469 2.087067 26 C 4.702450 8.709211 12.397947 6.470537 7.733569 27 C 4.966779 8.013542 10.998087 4.790097 6.624788 28 C 6.076761 9.977706 13.489546 7.385469 8.749740 29 C 6.285280 9.374086 12.208798 5.960795 7.782965 30 C 6.758701 10.278550 13.405880 7.168736 8.773671 31 C 8.183100 11.664817 14.655480 8.392030 10.011327 32 H 2.795771 2.366996 6.083489 3.310605 4.056019 33 H 3.253646 3.885473 7.412852 2.564016 2.074569 34 H 3.280975 2.295370 6.385734 3.357052 2.058969 35 H 4.398063 4.977050 6.959024 2.528653 5.177803 36 H 4.819480 3.949726 5.481544 3.113977 5.126110 37 H 3.886789 4.651857 7.105413 3.851304 5.911124 38 H 5.157844 4.566818 6.344068 0.976469 2.462547 39 H 6.431021 4.495769 4.501354 2.330493 3.835929 40 H 6.952929 2.576713 2.611618 5.841936 5.045569 41 H 8.343148 5.199919 2.600838 4.761022 5.374002 42 H 5.770384 3.075765 5.735788 4.825672 2.128459 43 H 2.449771 6.801689 11.094925 6.091846 6.602555 44 H 7.962831 6.123547 6.635935 4.573880 3.128198 45 H 4.434831 8.695606 12.649481 6.978167 7.998892 46 H 4.893520 7.381361 10.063940 3.848112 5.939292 47 H 6.780454 10.844422 14.490446 8.430496 9.672396 48 H 7.109240 9.843386 12.314697 6.113406 8.074188 6 7 8 9 10 6 N 0.000000 7 N 5.101869 0.000000 8 N 6.966258 2.255953 0.000000 9 N 7.603130 10.674343 12.783292 0.000000 10 C 3.188199 2.945595 4.378497 10.303110 0.000000 11 C 2.483790 4.438769 5.822174 10.026060 1.557081 12 C 3.549496 2.418497 3.596363 10.350294 1.549876 13 C 4.632743 3.316329 4.120033 11.737548 1.532257 14 C 3.008138 5.364043 6.864679 10.076295 2.548136 15 C 1.297397 4.886214 6.453932 8.861407 2.528712 16 C 5.498106 4.156010 4.290784 12.855366 2.571438 17 C 5.449430 3.600614 4.413479 12.104618 2.545115 18 C 1.376012 5.969829 7.774771 6.858577 4.381237 19 C 6.831496 5.048105 4.738543 14.148823 3.861904 20 C 6.791861 4.589108 4.849218 13.457990 3.840292 21 C 6.043991 2.199609 1.323934 12.318461 3.502067 22 C 2.315126 6.416822 7.930746 7.766514 4.754187 23 C 7.365437 5.204860 4.982123 14.399267 4.327744 24 C 2.449351 6.689102 8.652405 5.391053 5.482303 25 C 6.415147 1.323517 1.353856 11.795629 4.037057 26 C 3.734126 7.897939 9.780760 4.831942 6.781573 27 C 2.829642 6.459290 8.591636 4.832033 5.523985 28 C 4.869962 8.754451 10.719024 3.509535 7.875614 29 C 4.213395 7.476435 9.641736 3.509576 6.817508 30 C 5.063586 8.568318 10.657663 2.592034 7.893434 31 C 6.458029 9.700116 11.806305 1.163551 9.209302 32 H 3.327958 4.928139 5.932287 10.930380 2.141299 33 H 2.969512 2.712995 4.210122 9.372949 2.165008 34 H 3.994283 3.298541 3.919138 11.003921 2.203657 35 H 2.767106 5.288209 7.048658 9.276021 2.820686 36 H 4.041611 5.462370 6.751882 11.028163 2.764848 37 H 3.256882 6.373308 7.829301 10.148602 3.498131 38 H 3.753333 1.942759 4.027514 9.612487 1.929708 39 H 5.211929 3.504336 4.747637 11.385668 2.708640 40 H 7.573439 5.872076 5.267560 15.002016 4.725611 41 H 7.530801 5.179642 5.453784 13.854247 4.711745 42 H 6.378733 3.227112 2.154210 12.927736 3.900962 43 H 3.358918 7.253190 8.670767 7.735367 5.767852 44 H 7.129253 2.102347 2.149663 11.985186 4.871635 45 H 4.092101 8.328738 10.063206 5.636160 7.083926 46 H 2.455339 5.681502 7.869412 5.652930 4.729059 47 H 5.836409 9.720846 11.626890 3.490878 8.862299 48 H 4.847785 7.595723 9.811044 3.490897 7.140303 11 12 13 14 15 11 C 0.000000 12 C 2.546303 0.000000 13 C 2.521739 2.521832 0.000000 14 C 1.529842 3.904611 3.072859 0.000000 15 C 1.502573 2.880903 3.853493 2.489171 0.000000 16 C 3.166045 3.072073 1.395368 3.846702 4.481751 17 C 3.560927 3.637684 1.396227 3.620730 4.893144 18 C 3.665213 4.383102 5.861046 4.278748 2.217224 19 C 4.448240 4.373281 2.450101 4.872493 5.824535 20 C 4.740941 4.794877 2.440529 4.688123 6.153273 21 C 4.799628 2.523784 3.394334 5.990918 5.388650 22 C 3.912764 4.491460 6.151169 4.779739 2.437466 23 C 5.075755 5.065764 2.795631 5.201745 6.520453 24 C 4.924933 5.501071 6.984081 5.321161 3.578136 25 C 5.568215 3.464432 4.006717 6.468719 6.128962 26 C 6.153090 6.660015 8.289867 6.581219 4.721388 27 C 5.202594 5.725910 6.973788 5.376444 4.116657 28 C 7.343912 7.782891 9.385296 7.656086 5.969840 29 C 6.564131 6.997062 8.240139 6.643217 5.501989 30 C 7.522772 7.931972 9.365925 7.685293 6.298232 31 C 8.896122 9.253236 10.660383 8.989254 7.708459 32 H 1.094593 2.812815 2.632159 2.155393 2.113672 33 H 2.843681 1.092479 3.456372 4.180030 2.607853 34 H 2.744823 1.088705 2.864086 4.222238 3.058694 35 H 2.164235 4.181622 3.538490 1.091089 2.739532 36 H 2.169584 4.239741 2.702370 1.093104 3.442009 37 H 2.165085 4.703389 4.017169 1.093061 2.733301 38 H 3.225664 2.415861 2.705624 3.781998 3.733193 39 H 3.744846 3.883051 2.131264 3.617009 4.913053 40 H 5.165030 5.052226 3.427211 5.659330 6.473118 41 H 5.623649 5.707596 3.426891 5.390655 7.010076 42 H 4.963163 2.862097 3.699039 6.237105 5.552358 43 H 4.949646 5.353393 7.149124 5.828976 3.498582 44 H 6.417881 4.447034 4.800171 7.181935 6.973333 45 H 6.337212 6.854799 8.570456 6.876171 4.847448 46 H 4.550439 5.105166 6.114013 4.633091 3.710812 47 H 8.284690 8.698521 10.377442 8.625472 6.867572 48 H 7.030409 7.420071 8.480590 6.982897 6.136588 16 17 18 19 20 16 C 0.000000 17 C 2.374418 0.000000 18 C 6.613046 6.760031 0.000000 19 C 1.385771 2.786165 7.977521 0.000000 20 C 2.761832 1.391830 8.103933 2.428581 0.000000 21 C 3.430558 4.084054 6.818242 4.138885 4.703679 22 C 6.636051 7.246738 1.373250 7.997990 8.524234 23 C 2.370330 2.387706 8.614730 1.388752 1.388002 24 C 7.874914 7.722034 1.467798 9.229064 9.098062 25 C 4.602362 4.083809 7.265402 5.199935 4.733733 26 C 9.099450 9.088810 2.507911 10.467873 10.461044 27 C 8.049894 7.476279 2.478827 9.351879 8.853487 28 C 10.286886 10.072026 3.777251 11.646103 11.455444 29 C 9.366855 8.637226 3.758605 10.649350 10.001148 30 C 10.409561 9.873150 4.266585 11.731498 11.250212 31 C 11.749815 11.083687 5.695042 13.055527 12.448775 32 H 2.751640 3.847679 4.314848 3.983415 4.819867 33 H 4.125229 4.469645 3.588162 5.449144 5.720078 34 H 2.913547 4.165075 4.681693 4.194384 5.160876 35 H 4.571350 3.828336 4.076326 5.597348 4.991732 36 H 3.390828 2.994568 5.340672 4.180221 3.851600 37 H 4.569459 4.623979 4.325219 5.540830 5.583636 38 H 3.983812 2.870807 4.864925 5.031823 4.182916 39 H 3.354966 1.084315 6.539143 3.870429 2.149066 40 H 2.154367 3.870008 8.641379 1.083892 3.414903 41 H 3.846396 2.166999 8.868920 3.404540 1.084658 42 H 3.332105 4.579665 7.083398 3.964636 5.077550 43 H 7.552525 8.281990 2.219344 8.905276 9.547424 44 H 5.484511 4.610741 7.984159 5.961932 5.147678 45 H 9.236760 9.493762 2.740295 10.609004 10.841193 46 H 7.272705 6.504019 2.666617 8.529526 7.870442 47 H 11.227608 11.108954 4.655093 12.595964 12.491207 48 H 9.695935 8.708612 4.628394 10.921275 10.036783 21 22 23 24 25 21 C 0.000000 22 C 6.838257 0.000000 23 C 4.705034 8.828123 0.000000 24 C 7.831489 2.536038 9.750719 0.000000 25 C 2.089472 7.643233 5.234227 7.978923 0.000000 26 C 8.934397 3.029993 11.062598 1.403666 9.156559 27 C 7.941825 3.767248 9.681088 1.403818 7.731161 28 C 9.976345 4.411222 12.155096 2.425056 9.986148 29 C 9.094691 4.950164 10.906339 2.425970 8.691917 30 C 10.050961 5.211248 12.087074 2.799020 9.777251 31 C 11.283508 6.615897 13.348764 4.227503 10.859755 32 H 4.797215 4.232663 4.848270 5.688911 5.924777 33 H 3.250269 3.768191 6.103690 4.597114 3.887258 34 H 2.647709 4.470601 5.145425 5.944921 4.132856 35 H 6.301240 4.870471 5.745287 4.867418 6.448880 36 H 5.967042 5.802009 4.347851 6.377965 6.417927 37 H 6.875187 4.695046 5.965026 5.375402 7.495619 38 H 3.665091 5.590988 5.079526 5.540306 3.124269 39 H 4.549022 7.217223 3.375114 7.329564 4.106309 40 H 4.629089 8.512256 2.164108 9.957556 5.933725 41 H 5.514813 9.394135 2.146771 9.764419 5.210676 42 H 1.080710 6.900883 4.789356 8.215182 3.149456 43 H 7.569078 1.081239 9.798366 2.944900 8.438128 44 H 3.134718 8.475434 5.785192 8.561068 1.081165 45 H 9.122613 2.739551 11.321686 2.164517 9.570188 46 H 7.277338 4.027958 8.762312 2.148462 6.954513 47 H 10.863591 5.076697 13.154086 3.409840 10.933782 48 H 9.390026 5.891548 11.045296 3.411124 8.755391 26 27 28 29 30 26 C 0.000000 27 C 2.418548 0.000000 28 C 1.385778 2.792669 0.000000 29 C 2.793664 1.386207 2.431544 0.000000 30 C 2.411769 2.410898 1.403463 1.402531 0.000000 31 C 3.716891 3.716886 2.451380 2.451452 1.428483 32 H 6.808943 6.135969 8.075660 7.514312 8.386361 33 H 5.708394 4.859857 6.796156 6.098295 6.965659 34 H 6.991948 6.384592 8.208427 7.696000 8.520976 35 H 6.185831 4.672810 7.126014 5.853377 6.985648 36 H 7.659286 6.349925 8.715731 7.584371 8.685403 37 H 6.507837 5.589859 7.607721 6.834403 7.752502 38 H 6.884401 5.157054 7.729181 6.232406 7.447980 39 H 8.724325 6.904131 9.598707 7.971538 9.266579 40 H 11.138963 10.187974 12.366371 11.513135 12.540434 41 H 11.150728 9.388953 12.070502 10.455969 11.757003 42 H 9.252253 8.487948 10.376492 9.698828 10.581570 43 H 2.927752 4.308917 4.258672 5.309683 5.290222 44 H 9.741873 8.162060 10.463125 9.003829 10.127382 45 H 1.085237 3.407318 2.133761 3.878764 3.390389 46 H 3.396987 1.084653 3.877226 2.148953 3.398696 47 H 2.149413 3.877863 1.085225 3.413686 2.160213 48 H 3.878982 2.150544 3.413780 1.085339 2.159199 31 32 33 34 35 31 C 0.000000 32 H 9.785307 0.000000 33 H 8.278685 3.309907 0.000000 34 H 9.882525 2.587128 1.778244 0.000000 35 H 8.225827 3.062204 4.273358 4.724651 0.000000 36 H 9.961303 2.502189 4.739600 4.531720 1.775613 37 H 9.059663 2.484485 4.898784 4.857672 1.774323 38 H 8.611891 4.033190 2.561647 3.472188 3.482582 39 H 10.408147 4.300871 4.507625 4.624001 3.504272 40 H 13.891260 4.517428 6.128559 4.667690 6.478257 41 H 12.890732 5.797245 6.571396 6.164437 5.548695 42 H 11.862066 4.724329 3.645914 2.546278 6.707672 43 H 6.623883 5.171326 4.587406 5.236401 5.932844 44 H 11.115204 6.857601 4.776144 5.184294 7.044460 45 H 4.582920 6.839628 5.932904 7.021326 6.640251 46 H 4.597308 5.566045 4.351967 5.870139 3.837739 47 H 2.673451 8.955852 7.697036 9.057030 8.139408 48 H 2.673552 8.044160 6.578037 8.219607 6.083289 36 37 38 39 40 36 H 0.000000 37 H 1.774201 0.000000 38 H 3.976510 4.818778 0.000000 39 H 3.128661 4.673550 2.400222 0.000000 40 H 4.995877 6.202535 6.008467 4.954243 0.000000 41 H 4.514143 6.283269 4.736497 2.501133 4.303249 42 H 6.201468 7.014376 4.489952 5.215299 4.217879 43 H 6.847725 5.671429 6.569740 8.272274 9.353141 44 H 7.092775 8.241188 3.643636 4.464982 6.726891 45 H 7.963247 6.701666 7.423939 9.240818 11.192222 46 H 5.528998 4.998957 4.226836 5.876346 9.417077 47 H 9.698152 8.512359 8.767827 10.661162 13.279432 48 H 7.836164 7.259986 6.310815 7.937218 11.841995 41 42 43 44 45 41 H 0.000000 42 H 5.978504 0.000000 43 H 10.435978 7.565237 0.000000 44 H 5.419047 4.166573 9.273140 0.000000 45 H 11.602385 9.319145 2.284344 10.238054 0.000000 46 H 8.361178 7.887821 4.775049 7.356155 4.299194 47 H 13.126888 11.218540 4.716281 11.420282 2.459854 48 H 10.386125 10.084552 6.329051 8.945599 4.964051 46 47 48 46 H 0.000000 47 H 4.962436 0.000000 48 H 2.484622 4.308270 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2874051 0.0629417 0.0601704 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218248523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675479715 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.001110 -0.003525 0.001709 Rot= 1.000000 0.000073 -0.000040 -0.000096 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3126 591. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26023398 A.U. after 10 cycles NFock= 10 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 -0.000196694 0.000025235 0.000011382 2 9 0.000213139 -0.000015633 0.000076366 3 9 0.000161804 0.000016159 0.000070040 4 8 0.000066980 -0.000414707 0.000203019 5 7 -0.000053671 -0.000287607 -0.000041277 6 7 0.000017349 -0.000024457 0.000242151 7 7 -0.000035731 0.000185895 0.000240358 8 7 0.000218514 -0.000213421 -0.000112541 9 7 -0.000277027 -0.000100896 0.000157562 10 6 0.000033759 -0.000114939 -0.000083245 11 6 0.000054391 0.000270877 -0.000306246 12 6 -0.000085804 0.000160245 -0.000181922 13 6 0.000076484 0.000009213 -0.000169419 14 6 -0.000019731 0.000115144 -0.000024238 15 6 0.000351380 -0.000275387 -0.000028873 16 6 0.000036746 0.000068935 -0.000039286 17 6 0.000113253 -0.000062271 0.000178916 18 6 -0.000115140 0.000211970 -0.000188212 19 6 0.000009001 0.000024582 -0.000123780 20 6 -0.000070977 -0.000069948 0.000126876 21 6 0.000155783 0.000496488 -0.000166518 22 6 0.000089183 -0.000109519 0.000011277 23 6 -0.000208731 0.000005687 -0.000145294 24 6 0.000098958 0.000013734 -0.000123973 25 6 -0.000370027 -0.000017774 0.000161435 26 6 -0.000128899 0.000122354 -0.000285222 27 6 -0.000109122 -0.000116793 0.000261252 28 6 -0.000277361 0.000038518 -0.000233856 29 6 0.000160336 -0.000108260 0.000386201 30 6 0.000028163 -0.000017274 0.000054743 31 6 0.000504044 0.000181611 -0.000279919 32 1 -0.000102962 -0.000090301 0.000155773 33 1 0.000018325 -0.000047340 -0.000038870 34 1 -0.000150221 -0.000097176 0.000028668 35 1 -0.000043576 0.000053284 0.000147266 36 1 -0.000138386 0.000050652 -0.000026337 37 1 0.000007089 -0.000036007 0.000015088 38 1 0.000041546 0.000194550 -0.000029454 39 1 0.000098868 -0.000017347 0.000044525 40 1 0.000016572 0.000010711 -0.000041986 41 1 -0.000016969 -0.000000739 0.000065420 42 1 -0.000080629 0.000012061 0.000023656 43 1 -0.000024092 0.000019176 -0.000062085 44 1 -0.000024400 0.000024419 0.000026401 45 1 -0.000039234 -0.000060798 0.000070360 46 1 -0.000148163 -0.000059785 0.000047152 47 1 0.000062660 0.000043042 -0.000096024 48 1 0.000083222 0.000003838 0.000022688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504044 RMS 0.000149731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462658 RMS 0.000127786 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= -6.12D-05 DEPred=-7.33D-05 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 9.08D-02 DXNew= 5.0454D-01 2.7244D-01 Trust test= 8.35D-01 RLast= 9.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 0 0 Eigenvalues --- 0.00247 0.00334 0.00391 0.00682 0.00745 Eigenvalues --- 0.01074 0.01190 0.01282 0.01444 0.01684 Eigenvalues --- 0.01694 0.01703 0.01755 0.01790 0.01800 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02150 0.02166 0.02168 0.02175 0.02188 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02246 0.02259 0.02333 0.02377 0.02441 Eigenvalues --- 0.02500 0.02565 0.02587 0.03941 0.04655 Eigenvalues --- 0.04829 0.05411 0.05522 0.05641 0.05682 Eigenvalues --- 0.05950 0.06376 0.07136 0.09119 0.12558 Eigenvalues --- 0.14630 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16026 0.16109 0.16841 Eigenvalues --- 0.17031 0.18386 0.20061 0.21862 0.22125 Eigenvalues --- 0.22397 0.22629 0.23308 0.23637 0.23908 Eigenvalues --- 0.24069 0.24161 0.24651 0.24755 0.24890 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25160 Eigenvalues --- 0.25868 0.26819 0.27874 0.29292 0.29333 Eigenvalues --- 0.29546 0.31956 0.32718 0.33158 0.34318 Eigenvalues --- 0.34446 0.34466 0.34498 0.34788 0.35258 Eigenvalues --- 0.35295 0.35328 0.35346 0.35381 0.35451 Eigenvalues --- 0.35503 0.35550 0.35881 0.35887 0.35934 Eigenvalues --- 0.36031 0.39168 0.41067 0.41529 0.42258 Eigenvalues --- 0.42855 0.43004 0.44012 0.45288 0.45534 Eigenvalues --- 0.46496 0.46635 0.47090 0.47369 0.47589 Eigenvalues --- 0.47709 0.47912 0.48035 0.49250 0.51792 Eigenvalues --- 0.52512 0.52868 0.55085 0.56257 0.59071 Eigenvalues --- 0.61257 0.64978 1.25960 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-2.71311008D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.37477 0.36302 0.20800 0.05421 Iteration 1 RMS(Cart)= 0.01824135 RMS(Int)= 0.00003094 Iteration 2 RMS(Cart)= 0.00010393 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30654 -0.00005 0.00091 -0.00104 -0.00013 3.30640 R2 3.23636 0.00017 0.00071 -0.00034 0.00037 3.23673 R3 2.55851 0.00013 0.00071 -0.00050 0.00021 2.55871 R4 2.53696 -0.00017 -0.00097 0.00075 -0.00022 2.53674 R5 2.66242 -0.00016 -0.00066 0.00026 -0.00040 2.66202 R6 1.84526 0.00018 0.00000 0.00014 0.00015 1.84541 R7 2.55263 -0.00003 0.00053 -0.00084 -0.00031 2.55233 R8 2.72957 0.00024 -0.00057 0.00089 0.00032 2.72990 R9 2.53415 0.00009 0.00029 -0.00004 0.00026 2.53440 R10 2.45172 -0.00023 -0.00069 0.00040 -0.00029 2.45144 R11 2.60029 -0.00031 0.00006 -0.00064 -0.00059 2.59970 R12 2.50109 0.00012 -0.00006 0.00027 0.00021 2.50129 R13 2.50187 -0.00026 -0.00034 -0.00024 -0.00057 2.50130 R14 2.55842 -0.00039 -0.00005 -0.00052 -0.00058 2.55784 R15 2.19879 -0.00033 -0.00013 -0.00007 -0.00020 2.19859 R16 2.94246 -0.00021 0.00114 -0.00205 -0.00091 2.94155 R17 2.92884 0.00005 -0.00002 0.00012 0.00011 2.92895 R18 2.89555 -0.00042 -0.00028 -0.00052 -0.00080 2.89475 R19 2.89098 -0.00021 0.00019 -0.00072 -0.00054 2.89045 R20 2.83945 0.00004 0.00011 -0.00017 -0.00006 2.83940 R21 2.06848 0.00021 0.00018 0.00032 0.00050 2.06898 R22 2.06449 0.00000 0.00002 0.00002 0.00004 2.06453 R23 2.05735 0.00011 0.00006 0.00010 0.00016 2.05752 R24 2.63686 -0.00024 -0.00057 0.00036 -0.00021 2.63665 R25 2.63849 -0.00032 0.00018 -0.00076 -0.00058 2.63791 R26 2.06186 -0.00011 -0.00018 0.00002 -0.00016 2.06170 R27 2.06567 0.00013 0.00005 0.00018 0.00023 2.06590 R28 2.06559 0.00004 -0.00003 0.00012 0.00010 2.06568 R29 2.61873 0.00003 -0.00023 0.00030 0.00007 2.61879 R30 2.63018 0.00008 -0.00021 0.00032 0.00011 2.63029 R31 2.04906 0.00003 0.00004 0.00004 0.00008 2.04914 R32 2.59507 0.00005 -0.00023 0.00036 0.00013 2.59520 R33 2.77374 -0.00005 0.00018 -0.00036 -0.00017 2.77356 R34 2.62436 -0.00004 0.00035 -0.00047 -0.00013 2.62423 R35 2.04826 -0.00004 0.00003 -0.00014 -0.00010 2.04815 R36 2.62294 -0.00009 0.00028 -0.00048 -0.00019 2.62275 R37 2.04971 -0.00006 0.00009 -0.00022 -0.00013 2.04957 R38 2.04225 0.00004 0.00015 -0.00011 0.00004 2.04229 R39 2.04324 -0.00006 0.00006 -0.00022 -0.00016 2.04309 R40 2.65254 -0.00024 -0.00027 -0.00013 -0.00040 2.65214 R41 2.65283 -0.00041 0.00036 -0.00115 -0.00079 2.65204 R42 2.04311 0.00000 0.00013 -0.00020 -0.00007 2.04304 R43 2.61874 0.00006 -0.00018 0.00032 0.00014 2.61888 R44 2.05080 0.00009 0.00016 0.00002 0.00018 2.05098 R45 2.61955 0.00018 -0.00024 0.00058 0.00034 2.61989 R46 2.04970 0.00010 -0.00003 0.00027 0.00024 2.04994 R47 2.65216 -0.00029 0.00010 -0.00065 -0.00055 2.65161 R48 2.05078 0.00000 0.00010 -0.00010 -0.00001 2.05077 R49 2.65040 -0.00020 -0.00004 -0.00031 -0.00035 2.65005 R50 2.05099 -0.00002 0.00015 -0.00021 -0.00007 2.05093 R51 2.69944 0.00027 0.00006 0.00047 0.00053 2.69997 A1 1.56189 -0.00013 -0.00012 -0.00026 -0.00038 1.56151 A2 1.86023 0.00012 0.00157 -0.00170 -0.00013 1.86010 A3 2.09055 0.00034 0.00022 0.00032 0.00054 2.09109 A4 1.91289 -0.00028 -0.00040 -0.00007 -0.00047 1.91242 A5 2.26712 -0.00005 0.00039 -0.00031 0.00008 2.26720 A6 1.95535 0.00012 0.00075 -0.00063 0.00012 1.95546 A7 1.79057 0.00008 0.00129 -0.00168 -0.00039 1.79018 A8 1.79018 0.00003 0.00194 -0.00281 -0.00088 1.78931 A9 1.88015 -0.00021 0.00110 -0.00219 -0.00110 1.87906 A10 1.90023 0.00007 0.00097 -0.00061 0.00036 1.90059 A11 1.93555 0.00019 0.00030 -0.00004 0.00026 1.93581 A12 1.92124 0.00033 0.00019 0.00094 0.00113 1.92237 A13 1.90981 -0.00017 -0.00184 0.00081 -0.00103 1.90878 A14 1.91656 -0.00020 -0.00067 0.00105 0.00038 1.91694 A15 1.94199 -0.00035 -0.00041 -0.00115 -0.00156 1.94043 A16 1.94540 0.00022 0.00070 -0.00045 0.00026 1.94566 A17 1.85706 0.00007 -0.00047 0.00092 0.00045 1.85751 A18 1.92575 0.00006 0.00032 -0.00049 -0.00017 1.92558 A19 1.90772 0.00005 -0.00015 0.00041 0.00026 1.90798 A20 1.88344 -0.00004 -0.00003 0.00089 0.00086 1.88431 A21 1.91678 0.00046 0.00052 0.00067 0.00119 1.91797 A22 1.90122 -0.00001 0.00026 0.00039 0.00065 1.90188 A23 1.88355 -0.00022 -0.00008 -0.00067 -0.00076 1.88280 A24 1.89902 -0.00015 -0.00035 -0.00018 -0.00052 1.89849 A25 1.95621 -0.00018 -0.00053 -0.00021 -0.00074 1.95548 A26 1.90637 0.00012 0.00019 0.00002 0.00021 1.90659 A27 2.14355 -0.00030 -0.00037 0.00027 -0.00010 2.14345 A28 2.10549 0.00016 0.00020 -0.00032 -0.00011 2.10537 A29 2.03410 0.00014 0.00016 0.00006 0.00023 2.03432 A30 1.92344 -0.00017 -0.00095 0.00005 -0.00090 1.92254 A31 1.92875 -0.00007 0.00004 -0.00030 -0.00026 1.92849 A32 1.92258 0.00005 0.00011 0.00023 0.00034 1.92292 A33 1.89836 0.00009 0.00033 -0.00010 0.00023 1.89859 A34 1.89639 0.00006 0.00033 -0.00010 0.00023 1.89661 A35 1.89363 0.00004 0.00016 0.00023 0.00039 1.89402 A36 1.98362 0.00007 -0.00042 0.00072 0.00030 1.98392 A37 2.12039 0.00016 0.00058 -0.00024 0.00034 2.12073 A38 2.17914 -0.00023 -0.00018 -0.00049 -0.00067 2.17847 A39 2.08224 -0.00020 -0.00053 0.00033 -0.00020 2.08204 A40 2.04510 0.00025 0.00044 -0.00006 0.00038 2.04548 A41 2.15581 -0.00005 0.00009 -0.00026 -0.00017 2.15564 A42 2.13232 -0.00007 -0.00021 0.00007 -0.00014 2.13218 A43 2.05784 -0.00007 -0.00103 0.00059 -0.00043 2.05740 A44 2.09301 0.00014 0.00124 -0.00066 0.00057 2.09358 A45 2.00229 -0.00006 -0.00024 0.00009 -0.00015 2.00214 A46 2.07500 -0.00018 -0.00000 -0.00069 -0.00070 2.07430 A47 2.20578 0.00024 0.00026 0.00059 0.00085 2.20663 A48 2.04848 0.00002 0.00014 -0.00001 0.00013 2.04861 A49 2.11143 0.00001 0.00018 -0.00014 0.00004 2.11147 A50 2.12327 -0.00003 -0.00032 0.00015 -0.00017 2.12310 A51 2.06639 0.00004 0.00026 -0.00008 0.00018 2.06657 A52 2.12237 0.00001 0.00034 -0.00027 0.00008 2.12245 A53 2.09443 -0.00005 -0.00060 0.00035 -0.00026 2.09417 A54 1.92677 0.00019 -0.00087 0.00176 0.00089 1.92766 A55 2.14078 -0.00002 -0.00001 0.00000 -0.00001 2.14078 A56 2.21558 -0.00016 0.00090 -0.00177 -0.00087 2.21471 A57 1.92161 -0.00001 0.00004 0.00008 0.00013 1.92173 A58 2.10928 0.00003 0.00056 -0.00057 -0.00001 2.10927 A59 2.25223 -0.00002 -0.00062 0.00049 -0.00013 2.25210 A60 2.06890 0.00000 0.00020 -0.00020 -0.00000 2.06890 A61 2.08502 0.00008 0.00024 -0.00001 0.00023 2.08525 A62 2.12927 -0.00008 -0.00044 0.00021 -0.00023 2.12904 A63 2.12397 0.00023 -0.00019 0.00108 0.00089 2.12486 A64 2.08292 -0.00017 -0.00008 -0.00056 -0.00064 2.08229 A65 2.07629 -0.00007 0.00027 -0.00052 -0.00026 2.07604 A66 2.00410 -0.00001 -0.00192 0.00280 0.00088 2.00498 A67 2.12218 0.00005 0.00093 -0.00115 -0.00023 2.12196 A68 2.15688 -0.00003 0.00098 -0.00164 -0.00066 2.15622 A69 2.10782 0.00006 -0.00013 0.00031 0.00018 2.10801 A70 2.09964 -0.00007 -0.00024 -0.00005 -0.00029 2.09934 A71 2.07565 0.00002 0.00037 -0.00026 0.00011 2.07576 A72 2.10842 -0.00005 -0.00038 0.00021 -0.00017 2.10825 A73 2.07406 -0.00011 -0.00045 -0.00017 -0.00062 2.07344 A74 2.10070 0.00016 0.00082 -0.00004 0.00079 2.10149 A75 2.08896 0.00013 0.00013 0.00030 0.00043 2.08939 A76 2.10132 0.00006 0.00028 0.00013 0.00041 2.10173 A77 2.09289 -0.00019 -0.00041 -0.00043 -0.00084 2.09205 A78 2.08834 0.00020 0.00030 0.00044 0.00074 2.08907 A79 2.10240 -0.00001 0.00014 -0.00007 0.00007 2.10247 A80 2.09245 -0.00019 -0.00043 -0.00037 -0.00080 2.09164 A81 2.09651 -0.00028 -0.00019 -0.00074 -0.00093 2.09559 A82 2.09272 0.00012 -0.00006 0.00046 0.00039 2.09311 A83 2.09395 0.00016 0.00025 0.00028 0.00053 2.09449 A84 3.14203 -0.00006 -0.00067 -0.00099 -0.00166 3.14037 A85 3.14104 0.00000 0.00001 -0.00006 -0.00006 3.14098 D1 0.00582 -0.00002 -0.00066 -0.00044 -0.00111 0.00472 D2 -3.12742 0.00005 0.00059 0.00196 0.00255 -3.12487 D3 -0.00554 0.00004 0.00140 -0.00034 0.00105 -0.00449 D4 3.12523 -0.00001 0.00059 -0.00073 -0.00013 3.12510 D5 -2.84722 -0.00015 -0.00005 0.00024 0.00019 -2.84703 D6 -0.76412 0.00016 0.00134 -0.00024 0.00110 -0.76301 D7 1.34646 0.00008 0.00133 0.00064 0.00197 1.34843 D8 3.00369 -0.00007 -0.00078 -0.00030 -0.00107 3.00262 D9 0.01579 -0.00011 -0.00208 0.00007 -0.00201 0.01377 D10 -1.01690 -0.00006 -0.00446 0.00527 0.00081 -1.01609 D11 1.06130 0.00002 -0.00442 0.00569 0.00127 1.06257 D12 3.12912 0.00003 -0.00409 0.00555 0.00146 3.13058 D13 1.93559 -0.00002 -0.00294 0.00486 0.00193 1.93752 D14 -2.26940 0.00006 -0.00289 0.00528 0.00239 -2.26701 D15 -0.20157 0.00007 -0.00256 0.00514 0.00258 -0.19899 D16 -0.02331 0.00012 0.00219 -0.00014 0.00206 -0.02125 D17 3.12850 0.00003 0.00024 -0.00013 0.00010 3.12861 D18 -2.99083 0.00003 0.00074 0.00020 0.00095 -2.98989 D19 0.16098 -0.00005 -0.00121 0.00020 -0.00101 0.15997 D20 -0.00431 -0.00000 -0.00029 0.00110 0.00082 -0.00349 D21 3.12860 -0.00007 -0.00158 -0.00140 -0.00297 3.12563 D22 -0.00012 0.00003 0.00143 -0.00140 0.00003 -0.00010 D23 -3.12682 0.00001 0.00055 -0.00075 -0.00020 -3.12702 D24 -0.00363 0.00007 0.00138 -0.00002 0.00137 -0.00226 D25 3.13163 0.00002 0.00048 -0.00030 0.00018 3.13181 D26 0.01945 -0.00006 -0.00122 0.00009 -0.00113 0.01833 D27 -3.13291 0.00002 0.00084 0.00010 0.00094 -3.13197 D28 -0.00973 -0.00001 -0.00015 -0.00004 -0.00019 -0.00991 D29 3.13834 0.00004 0.00077 0.00025 0.00102 3.13937 D30 -0.92083 -0.00005 -0.01175 -0.00046 -0.01221 -0.93304 D31 1.23686 -0.00007 -0.01112 -0.00226 -0.01338 1.22348 D32 -2.99726 0.00004 -0.01105 -0.00088 -0.01193 -3.00919 D33 -2.99051 -0.00019 -0.01367 0.00105 -0.01262 -3.00313 D34 -0.83282 -0.00021 -0.01304 -0.00075 -0.01379 -0.84661 D35 1.21625 -0.00010 -0.01297 0.00062 -0.01235 1.20390 D36 1.18493 -0.00004 -0.01180 -0.00135 -0.01315 1.17178 D37 -2.94057 -0.00006 -0.01117 -0.00315 -0.01432 -2.95489 D38 -0.89150 0.00005 -0.01110 -0.00177 -0.01287 -0.90438 D39 1.23542 0.00020 0.00287 0.00678 0.00965 1.24507 D40 -0.84413 0.00003 0.00245 0.00601 0.00846 -0.83567 D41 -2.95428 0.00011 0.00278 0.00624 0.00902 -2.94526 D42 -2.99046 0.00017 0.00488 0.00430 0.00918 -2.98128 D43 1.21318 0.00001 0.00446 0.00353 0.00800 1.22117 D44 -0.89697 0.00008 0.00479 0.00376 0.00855 -0.88842 D45 -0.88677 0.00004 0.00231 0.00656 0.00886 -0.87790 D46 -2.96632 -0.00013 0.00188 0.00579 0.00768 -2.95864 D47 1.20672 -0.00005 0.00221 0.00602 0.00823 1.21495 D48 -3.05391 -0.00009 0.00217 -0.00484 -0.00267 -3.05658 D49 0.07600 -0.00007 0.00266 -0.00351 -0.00085 0.07515 D50 1.15759 0.00016 0.00179 -0.00262 -0.00083 1.15676 D51 -1.99568 0.00018 0.00228 -0.00130 0.00099 -1.99469 D52 -0.95301 -0.00001 0.00314 -0.00494 -0.00181 -0.95481 D53 2.17691 0.00001 0.00362 -0.00362 0.00001 2.17692 D54 1.11579 0.00005 0.00316 -0.00272 0.00044 1.11623 D55 -0.98289 0.00009 0.00334 -0.00243 0.00091 -0.98198 D56 -3.07512 0.00005 0.00304 -0.00267 0.00037 -3.07475 D57 -1.05304 -0.00002 0.00232 -0.00097 0.00134 -1.05170 D58 3.13147 0.00001 0.00249 -0.00069 0.00181 3.13328 D59 1.03924 -0.00002 0.00219 -0.00092 0.00127 1.04051 D60 -3.12153 -0.00004 0.00225 -0.00202 0.00023 -3.12131 D61 1.06298 -0.00000 0.00243 -0.00174 0.00069 1.06367 D62 -1.02925 -0.00004 0.00213 -0.00197 0.00015 -1.02910 D63 1.88679 0.00012 0.00254 -0.00327 -0.00073 1.88605 D64 -1.24548 0.00020 0.00393 -0.00059 0.00334 -1.24214 D65 -2.22953 -0.00013 0.00274 -0.00543 -0.00268 -2.23222 D66 0.92138 -0.00006 0.00414 -0.00275 0.00139 0.92277 D67 -0.14626 -0.00006 0.00273 -0.00467 -0.00194 -0.14820 D68 3.00466 0.00001 0.00412 -0.00199 0.00213 3.00679 D69 -0.00566 -0.00001 0.00058 -0.00099 -0.00041 -0.00607 D70 3.12673 0.00000 0.00081 -0.00021 0.00059 3.12732 D71 -3.13602 -0.00003 0.00011 -0.00226 -0.00215 -3.13817 D72 -0.00363 -0.00001 0.00034 -0.00148 -0.00115 -0.00478 D73 -3.12890 -0.00000 -0.00109 0.00064 -0.00046 -3.12937 D74 0.01919 0.00000 -0.00142 0.00091 -0.00051 0.01868 D75 0.00172 0.00001 -0.00064 0.00188 0.00124 0.00296 D76 -3.13337 0.00002 -0.00096 0.00216 0.00120 -3.13218 D77 3.13525 0.00002 0.00036 0.00088 0.00124 3.13649 D78 -0.00356 0.00001 0.00035 0.00064 0.00099 -0.00257 D79 0.00268 0.00000 0.00014 0.00011 0.00025 0.00293 D80 -3.13613 0.00000 0.00013 -0.00013 0.00000 -3.13612 D81 0.00098 -0.00000 0.00046 -0.00092 -0.00045 0.00052 D82 -3.14052 -0.00001 -0.00008 -0.00044 -0.00052 -3.14104 D83 3.13594 -0.00001 0.00078 -0.00119 -0.00041 3.13553 D84 -0.00556 -0.00001 0.00025 -0.00072 -0.00047 -0.00603 D85 0.00449 -0.00005 -0.00190 0.00104 -0.00085 0.00363 D86 -3.12515 -0.00000 -0.00102 0.00147 0.00046 -3.12469 D87 3.12987 -0.00003 -0.00094 0.00032 -0.00062 3.12925 D88 0.00024 0.00002 -0.00006 0.00075 0.00069 0.00093 D89 -2.95660 0.00000 0.00128 -0.00184 -0.00056 -2.95717 D90 0.18700 -0.00000 0.00203 -0.00279 -0.00077 0.18624 D91 0.20180 -0.00003 0.00029 -0.00110 -0.00081 0.20099 D92 -2.93778 -0.00003 0.00104 -0.00205 -0.00101 -2.93879 D93 -3.14111 0.00000 0.00025 -0.00037 -0.00012 -3.14122 D94 0.00028 0.00001 -0.00035 0.00096 0.00061 0.00089 D95 -0.00232 0.00000 0.00027 -0.00013 0.00013 -0.00219 D96 3.13906 0.00001 -0.00033 0.00120 0.00086 3.13993 D97 3.13935 -0.00000 -0.00055 0.00077 0.00022 3.13957 D98 -0.00203 -0.00001 0.00006 -0.00057 -0.00051 -0.00254 D99 -0.00233 0.00000 -0.00002 0.00030 0.00028 -0.00205 D100 3.13947 -0.00000 0.00058 -0.00104 -0.00045 3.13902 D101 -3.13099 0.00000 0.00080 -0.00083 -0.00002 -3.13102 D102 0.02368 0.00001 0.00084 -0.00046 0.00038 0.02406 D103 0.00860 0.00000 0.00005 0.00012 0.00018 0.00877 D104 -3.11992 0.00001 0.00009 0.00049 0.00058 -3.11934 D105 3.13287 -0.00001 -0.00080 0.00074 -0.00007 3.13280 D106 -0.00497 -0.00001 -0.00076 0.00048 -0.00028 -0.00525 D107 -0.00677 -0.00001 -0.00007 -0.00019 -0.00026 -0.00703 D108 3.13859 -0.00001 -0.00003 -0.00044 -0.00048 3.13811 D109 -0.00464 0.00000 0.00007 -0.00005 0.00002 -0.00462 D110 -3.13957 0.00000 -0.00011 0.00025 0.00014 -3.13943 D111 3.12405 -0.00001 0.00003 -0.00041 -0.00038 3.12367 D112 -0.01088 -0.00001 -0.00015 -0.00011 -0.00026 -0.01114 D113 0.00102 0.00000 -0.00003 0.00019 0.00015 0.00118 D114 -3.13820 -0.00000 0.00019 -0.00026 -0.00007 -3.13827 D115 3.13880 0.00001 -0.00008 0.00044 0.00037 3.13917 D116 -0.00042 0.00000 0.00014 0.00000 0.00014 -0.00028 D117 -0.00124 -0.00000 -0.00018 0.00004 -0.00013 -0.00137 D118 -3.14008 -0.00000 -0.00047 0.00058 0.00012 -3.13997 D119 3.13372 -0.00000 0.00000 -0.00025 -0.00025 3.13348 D120 -0.00512 -0.00000 -0.00029 0.00029 0.00001 -0.00511 D121 0.00304 0.00000 0.00016 -0.00011 0.00005 0.00309 D122 -3.14130 -0.00000 0.00045 -0.00065 -0.00021 -3.14151 D123 -3.14091 0.00001 -0.00006 0.00033 0.00027 -3.14064 D124 -0.00207 0.00000 0.00023 -0.00021 0.00002 -0.00205 Item Value Threshold Converged? Maximum Force 0.000463 0.000002 NO RMS Force 0.000128 0.000001 NO Maximum Displacement 0.079304 0.000006 NO RMS Displacement 0.018241 0.000004 NO Predicted change in Energy=-1.350985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.760792 -1.643249 2.628817 2 9 0 -3.562532 -1.000913 1.755570 3 9 0 -6.952682 -0.898062 -1.477697 4 8 0 -0.766057 0.264623 -1.209464 5 7 0 -2.131041 1.986480 0.758557 6 7 0 1.553948 -1.071361 0.260163 7 7 0 -1.853421 2.695740 -0.356829 8 7 0 -3.727152 3.478486 0.626979 9 7 0 8.605351 0.945906 -1.741619 10 6 0 -1.494027 -0.218550 -0.104484 11 6 0 -0.874877 -1.585984 0.307557 12 6 0 -1.370320 0.796126 1.060598 13 6 0 -2.969228 -0.417277 -0.466157 14 6 0 -0.806476 -2.542986 -0.883669 15 6 0 0.487824 -1.411849 0.916129 16 6 0 -3.933199 -0.792941 0.469994 17 6 0 -3.414644 -0.213819 -1.773372 18 6 0 2.653871 -0.968991 1.080069 19 6 0 -5.273941 -0.960838 0.162292 20 6 0 -4.749680 -0.371284 -2.134253 21 6 0 -3.254927 2.454945 1.320785 22 6 0 2.410623 -1.241819 2.403852 23 6 0 -5.659274 -0.742409 -1.153860 24 6 0 3.939784 -0.572963 0.493763 25 6 0 -2.839104 3.578545 -0.389614 26 6 0 5.139072 -0.658715 1.217668 27 6 0 3.974984 -0.093307 -0.824651 28 6 0 6.340556 -0.267525 0.648461 29 6 0 5.171123 0.299067 -1.405478 30 6 0 6.361509 0.215132 -0.668923 31 6 0 7.597929 0.617806 -1.260935 32 1 0 -1.535166 -2.006818 1.072820 33 1 0 -0.318863 1.067496 1.180404 34 1 0 -1.744905 0.389093 1.998401 35 1 0 -0.135098 -2.146134 -1.646591 36 1 0 -1.798179 -2.678249 -1.323411 37 1 0 -0.433111 -3.518818 -0.562356 38 1 0 -0.972725 1.216078 -1.284739 39 1 0 -2.681722 0.070072 -2.520410 40 1 0 -5.989243 -1.249050 0.923855 41 1 0 -5.085806 -0.211325 -3.152958 42 1 0 -3.677400 2.030986 2.220649 43 1 0 3.094532 -1.217843 3.240864 44 1 0 -2.908869 4.320428 -1.172928 45 1 0 5.139859 -1.045900 2.231587 46 1 0 3.047058 -0.031120 -1.383070 47 1 0 7.264763 -0.338192 1.212862 48 1 0 5.191690 0.672103 -2.424451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.457162 0.000000 3 F 8.770202 4.685905 0.000000 4 O 4.550126 4.267702 6.300643 0.000000 5 N 5.003549 3.459439 6.047283 2.949758 0.000000 6 N 2.562552 5.331001 8.684062 3.054027 4.814346 7 N 5.880053 4.587868 6.338313 2.796368 1.350632 8 N 7.097969 4.622319 5.829912 4.740202 2.188828 9 N 9.345669 12.809286 15.669149 9.411197 11.072658 10 C 3.819020 2.889742 5.669599 1.408679 2.452097 11 C 2.840236 3.108463 6.371819 2.395400 3.813639 12 C 3.598819 2.918583 6.362073 2.408487 1.444599 13 C 4.999492 2.372491 4.137906 2.423108 2.824983 14 C 3.950116 4.115752 6.390186 2.826737 4.996742 15 C 1.749674 4.156791 7.832975 2.983441 4.293241 16 C 5.236133 1.354013 3.594694 3.737621 3.325090 17 C 6.233522 3.618676 3.615705 2.749893 3.591603 18 C 2.537122 6.253078 9.941481 4.296472 5.633254 19 C 6.554955 2.338603 2.347695 4.868725 4.349717 20 C 7.393919 4.115395 2.358343 4.138703 4.559020 21 C 5.884907 3.496657 5.722547 4.170628 1.341149 22 C 1.712804 6.013060 10.141798 5.041499 5.809958 23 C 7.505824 3.595543 1.342387 4.996076 4.853102 24 C 3.976173 7.619714 11.074211 5.074197 6.593616 25 C 7.024052 5.108483 6.176201 3.993965 2.086701 26 C 4.704252 8.724927 12.390835 6.450897 7.749992 27 C 4.965863 8.018443 10.976701 4.770080 6.641957 28 C 6.078502 9.991732 13.476954 7.364714 8.767018 29 C 6.284835 9.378641 12.182979 5.940515 7.800769 30 C 6.759933 10.288028 13.385103 7.148205 8.791972 31 C 8.184680 11.673708 14.630964 8.371598 10.030178 32 H 2.797272 2.363939 6.089659 3.310558 4.049722 33 H 3.257559 3.889797 7.411914 2.560480 2.075205 34 H 3.287302 2.301055 6.392258 3.356193 2.058630 35 H 4.397116 4.963218 6.932940 2.530008 5.181411 36 H 4.820754 3.925114 5.455434 3.120698 5.119090 37 H 3.889312 4.637445 7.085973 3.852795 5.910675 38 H 5.147500 4.567891 6.345605 0.976547 2.471897 39 H 6.426578 4.495202 4.501737 2.329420 3.837641 40 H 6.973181 2.577256 2.611294 5.841568 5.038026 41 H 8.346379 5.199756 2.600641 4.760665 5.372237 42 H 5.776171 3.069512 5.743218 4.833387 2.128596 43 H 2.449880 6.824197 11.104665 6.075136 6.613331 44 H 7.967755 6.109013 6.608929 4.587214 3.127773 45 H 4.437436 8.715516 12.649513 6.959752 8.014432 46 H 4.890932 7.380938 10.037695 3.828505 5.955668 47 H 6.783048 10.861126 14.480618 8.409823 9.689769 48 H 7.108391 9.844184 12.282000 6.094012 8.092064 6 7 8 9 10 6 N 0.000000 7 N 5.116825 0.000000 8 N 6.980378 2.256421 0.000000 9 N 7.602551 10.694179 12.810732 0.000000 10 C 3.185971 2.947190 4.380634 10.297262 0.000000 11 C 2.483198 4.442085 5.821199 10.024186 1.556599 12 C 3.560835 2.418888 3.596906 10.362860 1.549931 13 C 4.627579 3.308754 4.116596 11.724161 1.531834 14 C 3.007596 5.368230 6.860796 10.074271 2.546145 15 C 1.297245 4.896339 6.462585 8.860975 2.528507 16 C 5.498211 4.144877 4.279274 12.850294 2.570897 17 C 5.436685 3.592985 4.415027 12.075853 2.544400 18 C 1.375702 5.984197 7.791200 6.859218 4.378514 19 C 6.829485 5.033885 4.723990 14.138433 3.861335 20 C 6.779311 4.577573 4.846719 13.425572 3.839604 21 C 6.056816 2.199224 1.323631 12.341867 3.504245 22 C 2.314811 6.427115 7.944233 7.768250 4.752381 23 C 7.357869 5.190437 4.971964 14.376209 4.327227 24 C 2.448506 6.705904 8.672594 5.391791 5.478121 25 C 6.429832 1.323628 1.353551 11.820924 4.038374 26 C 3.733659 7.913683 9.801800 4.831902 6.777894 27 C 2.827512 6.478267 8.613236 4.833331 5.517645 28 C 4.869142 8.771135 10.742058 3.509158 7.870834 29 C 4.211459 7.495861 9.665345 3.510742 6.810634 30 C 5.062698 8.586961 10.682225 2.592206 7.887720 31 C 6.457301 9.719221 11.832379 1.163445 9.203290 32 H 3.328380 4.925366 5.923861 10.930221 2.141411 33 H 2.988139 2.714615 4.211364 9.391197 2.164686 34 H 4.004601 3.298409 3.918475 11.019328 2.203247 35 H 2.764729 5.297156 7.050413 9.271742 2.817865 36 H 4.040613 5.460502 6.740203 11.024647 2.761958 37 H 3.258065 6.378107 7.824799 10.149789 3.496707 38 H 3.742082 1.956027 4.044753 9.592771 1.929485 39 H 5.193780 3.501613 4.755656 11.347757 2.707511 40 H 7.574417 5.857178 5.249265 14.997491 4.725079 41 H 7.515012 5.168914 5.454224 13.812271 4.711064 42 H 6.390232 3.226792 2.153489 12.951561 3.903047 43 H 3.358487 7.262353 8.684658 7.737963 5.765832 44 H 7.144359 2.102284 2.148980 12.011997 4.872953 45 H 4.092177 8.343005 10.083091 5.635893 7.081679 46 H 2.451876 5.701196 7.889712 5.654888 4.721373 47 H 5.835973 9.737041 11.650429 3.489275 8.858111 48 H 4.845615 7.616020 9.835281 3.492035 7.132624 11 12 13 14 15 11 C 0.000000 12 C 2.546956 0.000000 13 C 2.520082 2.521871 0.000000 14 C 1.529558 3.904838 3.061118 0.000000 15 C 1.502544 2.889416 3.853712 2.488766 0.000000 16 C 3.163643 3.072832 1.395257 3.830333 4.486371 17 C 3.558583 3.637393 1.395923 3.608202 4.888552 18 C 3.664630 4.394329 5.857853 4.278753 2.216925 19 C 4.445636 4.374029 2.449920 4.853398 5.828346 20 C 4.738357 4.794788 2.440219 4.672162 6.149720 21 C 4.797955 2.524107 3.394767 5.986136 5.396667 22 C 3.912469 4.500343 6.153017 4.780226 2.437085 23 C 5.073244 5.066165 2.795530 5.183119 6.520722 24 C 4.923600 5.512977 6.977114 5.320272 3.577450 25 C 5.569255 3.464433 3.998674 6.469065 6.138196 26 C 6.152700 6.671838 8.284811 6.581462 4.721466 27 C 5.199147 5.737380 6.961002 5.372781 4.114505 28 C 7.342821 7.794795 9.377466 7.655404 5.969556 29 C 6.560642 7.008500 8.225618 6.639371 5.500035 30 C 7.520825 7.944179 9.354342 7.683316 6.297589 31 C 8.894116 9.265571 10.647435 8.987044 7.707964 32 H 1.094856 2.807814 2.636593 2.155531 2.114481 33 H 2.848152 1.092501 3.455452 4.187331 2.620636 34 H 2.741685 1.088790 2.867621 4.217115 3.065907 35 H 2.163269 4.184679 3.523444 1.091004 2.737653 36 H 2.169236 4.235309 2.686677 1.093226 3.441674 37 H 2.165122 4.704368 4.007580 1.093111 2.733744 38 H 3.224365 2.415584 2.706280 3.784052 3.725993 39 H 3.742272 3.882080 2.130756 3.608814 4.904274 40 H 5.162372 5.053305 3.427020 5.639368 6.479117 41 H 5.621101 5.707350 3.426547 5.375777 7.004576 42 H 4.959489 2.862379 3.703300 6.228981 5.559134 43 H 4.949346 5.361393 7.152070 5.829721 3.498136 44 H 6.419864 4.447074 4.790513 7.184022 6.982885 45 H 6.338030 6.866346 8.569147 6.877862 4.848276 46 H 4.545041 5.115572 6.097995 4.626942 3.707075 47 H 8.284341 8.710599 10.371111 8.625628 6.867874 48 H 7.026098 7.431078 8.462993 6.977736 6.134223 16 17 18 19 20 16 C 0.000000 17 C 2.374231 0.000000 18 C 6.617603 6.748279 0.000000 19 C 1.385806 2.786004 7.980763 0.000000 20 C 2.761619 1.391888 8.093311 2.428280 0.000000 21 C 3.425297 4.089207 6.833386 4.133533 4.707349 22 C 6.647208 7.241527 1.373319 8.009748 8.521864 23 C 2.370398 2.387795 8.611048 1.388685 1.387900 24 C 7.876091 7.704316 1.467707 9.227841 9.080414 25 C 4.587577 4.077752 7.280991 5.180640 4.721781 26 C 9.104018 9.072503 2.508272 10.470718 10.445353 27 C 8.043939 7.451254 2.477927 9.341803 8.826782 28 C 10.288729 10.051471 3.777564 11.645325 11.434491 29 C 9.359410 8.608936 3.757988 10.636946 9.970096 30 C 10.406457 9.847688 4.267048 11.724228 11.222726 31 C 11.745350 11.055811 5.695783 13.046177 12.417908 32 H 2.754534 3.853321 4.315688 3.987678 4.826322 33 H 4.126662 4.466589 3.604787 5.450091 5.717445 34 H 2.919224 4.168669 4.694353 4.200918 5.165818 35 H 4.553749 3.808587 4.074149 5.575365 4.968125 36 H 3.365857 2.981415 5.340321 4.151835 3.832872 37 H 4.554861 4.612929 4.327659 5.522863 5.568716 38 H 3.984928 2.871643 4.849643 5.033222 4.184110 39 H 3.354624 1.084359 6.520096 3.870306 2.149503 40 H 2.154377 3.869792 8.649060 1.083836 3.414530 41 H 3.846110 2.167037 8.854105 3.404122 1.084587 42 H 3.332386 4.589161 7.098294 3.966962 5.087815 43 H 7.566192 8.277680 2.219267 8.920482 9.546738 44 H 5.467631 4.601710 7.999877 5.938698 5.130778 45 H 9.245949 9.482171 2.740811 10.617742 10.831373 46 H 7.262107 6.476056 2.664818 8.514196 7.840223 47 H 11.231786 11.089761 4.655735 12.598035 12.472013 48 H 9.684408 8.676274 4.627675 10.903539 10.000185 21 22 23 24 25 21 C 0.000000 22 C 6.851098 0.000000 23 C 4.704021 8.833456 0.000000 24 C 7.849589 2.536560 9.740907 0.000000 25 C 2.088265 7.654998 5.216136 7.998043 0.000000 26 C 8.953475 3.031744 11.056013 1.403455 9.175458 27 C 7.960407 3.766900 9.661709 1.403398 7.752648 28 C 9.996857 4.413051 12.143714 2.425063 10.006799 29 C 9.114748 4.950321 10.883266 2.425644 8.714970 30 C 10.072315 5.212883 12.068606 2.799587 9.800094 31 C 11.305965 6.617931 13.327231 4.228348 10.883788 32 H 4.788151 4.233925 4.854389 5.689140 5.919058 33 H 3.250414 3.778869 6.102830 4.615046 3.888694 34 H 2.647087 4.482486 5.151633 5.958622 4.131887 35 H 6.301474 4.868734 5.720991 4.864221 6.454734 36 H 5.955129 5.802572 4.322531 6.376407 6.411160 37 H 6.869840 4.697865 5.947360 5.377328 7.496079 38 H 3.678585 5.576200 5.080998 5.522362 3.140999 39 H 4.557516 7.204261 3.375411 7.303634 4.107852 40 H 4.620997 8.529255 2.163900 9.961307 5.912212 41 H 5.520461 9.388105 2.146465 9.741182 5.200659 42 H 1.080731 6.914393 4.796546 8.233114 3.148198 43 H 7.582328 1.081155 9.806567 2.945655 8.449482 44 H 3.133430 8.486986 5.761718 8.580628 1.081128 45 H 9.141001 2.741676 11.321423 2.164228 9.587494 46 H 7.294269 4.026366 8.738345 2.147803 6.975926 47 H 10.884720 5.079141 13.145170 3.409943 10.954309 48 H 9.410135 5.891514 11.016290 3.410782 8.779614 26 27 28 29 30 26 C 0.000000 27 C 2.417821 0.000000 28 C 1.385854 2.792193 0.000000 29 C 2.792717 1.386386 2.430487 0.000000 30 C 2.411884 2.411408 1.403174 1.402347 0.000000 31 C 3.717386 3.717763 2.451651 2.451913 1.428762 32 H 6.810566 6.133814 8.076646 7.512215 8.386191 33 H 5.724530 4.879019 6.812716 6.116961 6.983831 34 H 7.006895 6.396832 8.223634 7.708822 8.535738 35 H 6.183306 4.667168 7.122537 5.847489 6.981212 36 H 7.659051 6.345085 8.714292 7.579071 8.682196 37 H 6.511367 5.588759 7.610489 6.833340 7.753747 38 H 6.865199 5.138676 7.708594 6.213079 7.427793 39 H 8.698803 6.871246 9.568553 7.934903 9.231959 40 H 11.147834 10.182280 12.371870 11.505487 12.538813 41 H 11.128822 9.355900 12.042247 10.417235 11.721490 42 H 9.272035 8.505613 10.397806 9.718266 10.603143 43 H 2.930203 4.309082 4.261494 5.310531 5.292730 44 H 9.760951 8.184729 10.484209 9.028383 10.151226 45 H 1.085332 3.406605 2.133971 3.877906 3.390515 46 H 3.396210 1.084779 3.876872 2.149693 3.399446 47 H 2.149726 3.877380 1.085219 3.412496 2.159432 48 H 3.877999 2.150717 3.412562 1.085304 2.158513 31 32 33 34 35 31 C 0.000000 32 H 9.785116 0.000000 33 H 8.296864 3.307926 0.000000 34 H 9.897683 2.577030 1.778467 0.000000 35 H 8.221181 3.061829 4.284051 4.722798 0.000000 36 H 9.957647 2.502383 4.742159 4.521710 1.775790 37 H 9.060755 2.484848 4.907600 4.852839 1.774440 38 H 8.591543 4.032553 2.554710 3.472632 3.483823 39 H 10.370994 4.305736 4.502664 4.625911 3.487179 40 H 13.887754 4.520531 6.130694 4.674673 6.456234 41 H 12.850850 5.804140 6.567889 6.169168 5.524685 42 H 11.884930 4.712806 3.645572 2.545534 6.704609 43 H 6.626944 5.172717 4.595600 5.248439 5.931227 44 H 11.140466 6.853063 4.777852 5.183390 7.052275 45 H 4.583420 6.842664 5.947190 7.036587 6.638972 46 H 4.598527 5.561614 4.371245 5.879952 3.829993 47 H 2.672938 8.957828 7.712872 9.073045 8.136527 48 H 2.673332 8.041027 6.596780 8.231528 6.076364 36 37 38 39 40 36 H 0.000000 37 H 1.774591 0.000000 38 H 3.981036 4.819985 0.000000 39 H 3.125175 4.665871 2.400183 0.000000 40 H 4.965665 6.183143 6.010008 4.954063 0.000000 41 H 4.499050 6.268836 4.737632 2.501784 4.302729 42 H 6.186172 7.005059 4.501898 5.226299 4.217219 43 H 6.848651 5.674789 6.553445 8.259304 9.374672 44 H 7.087859 8.243540 3.660348 4.464619 6.701066 45 H 7.964857 6.706671 7.405726 9.219761 11.207512 46 H 5.521519 4.994916 4.209967 5.841463 9.405317 47 H 9.697705 8.516164 8.746998 10.631865 13.288411 48 H 7.829139 7.257383 6.292445 7.896978 11.828577 41 42 43 44 45 41 H 0.000000 42 H 5.990595 0.000000 43 H 10.431298 7.579894 0.000000 44 H 5.403365 4.165158 9.284117 0.000000 45 H 11.586806 9.338704 2.287261 10.255253 0.000000 46 H 8.325170 7.903000 4.774027 7.379241 4.298296 47 H 13.100116 11.240977 4.719895 11.441046 2.460462 48 H 10.341088 10.103676 6.329752 8.971936 4.963156 46 47 48 46 H 0.000000 47 H 4.962076 0.000000 48 H 2.485647 4.306782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866348 0.0629160 0.0602377 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0272847307 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9729643769 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000546 0.000102 -0.002293 Rot= 1.000000 -0.000074 0.000075 -0.000017 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 3.55D-15 for 3162. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3617 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 4.10D-15 for 811 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26023957 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028780 -0.000001476 -0.000049431 2 9 0.000141776 0.000126599 0.000033005 3 9 0.000076495 0.000026389 0.000035051 4 8 -0.000029045 0.000352062 0.000047885 5 7 0.000020010 -0.000081752 0.000080777 6 7 -0.000026587 -0.000147066 0.000151259 7 7 -0.000108964 -0.000042992 0.000002875 8 7 0.000346769 -0.000260048 -0.000071347 9 7 -0.000114136 -0.000026639 0.000009912 10 6 0.000011239 -0.000051397 0.000077645 11 6 0.000020314 0.000100037 -0.000145371 12 6 -0.000176661 0.000021061 -0.000020804 13 6 -0.000048138 -0.000000094 -0.000009962 14 6 -0.000009144 -0.000088742 -0.000074562 15 6 -0.000013256 0.000116774 0.000027008 16 6 0.000004920 0.000006582 0.000018348 17 6 -0.000018214 0.000045756 0.000004854 18 6 -0.000061651 0.000077180 0.000017709 19 6 0.000062456 0.000017242 0.000004895 20 6 -0.000003818 -0.000027690 0.000040818 21 6 -0.000073859 -0.000118843 0.000250780 22 6 0.000095773 -0.000007339 0.000003842 23 6 -0.000106550 -0.000029723 -0.000096313 24 6 0.000081664 -0.000049953 0.000019596 25 6 0.000035826 0.000310307 -0.000311823 26 6 0.000019782 0.000050376 -0.000067753 27 6 0.000007636 0.000037020 -0.000094784 28 6 -0.000119391 -0.000034465 0.000021071 29 6 -0.000009031 -0.000049793 0.000124084 30 6 -0.000013983 0.000027460 -0.000097860 31 6 0.000167233 0.000034787 0.000008478 32 1 0.000000296 -0.000037971 0.000024478 33 1 0.000026645 -0.000043763 0.000029553 34 1 -0.000111705 -0.000096245 0.000040313 35 1 -0.000000939 0.000014733 0.000034717 36 1 0.000014432 -0.000018355 -0.000001922 37 1 0.000008518 -0.000003725 -0.000020385 38 1 -0.000078463 -0.000143113 -0.000084590 39 1 0.000015804 -0.000004332 0.000023898 40 1 -0.000001430 -0.000002176 -0.000003771 41 1 -0.000010561 0.000001663 0.000003939 42 1 -0.000027918 -0.000026670 0.000030931 43 1 0.000027168 -0.000003954 -0.000011917 44 1 0.000002458 0.000034682 -0.000033728 45 1 -0.000010506 -0.000013047 0.000037283 46 1 -0.000019021 -0.000008653 0.000018561 47 1 0.000024444 0.000006256 -0.000005716 48 1 0.000010096 0.000013048 -0.000021529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352062 RMS 0.000085880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413035 RMS 0.000080933 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= -5.60D-06 DEPred=-1.35D-05 R= 4.14D-01 Trust test= 4.14D-01 RLast= 4.85D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 0 0 Eigenvalues --- 0.00254 0.00378 0.00559 0.00694 0.00735 Eigenvalues --- 0.01020 0.01187 0.01284 0.01470 0.01681 Eigenvalues --- 0.01695 0.01709 0.01761 0.01800 0.01824 Eigenvalues --- 0.01983 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02171 0.02178 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02224 0.02241 Eigenvalues --- 0.02249 0.02260 0.02345 0.02392 0.02479 Eigenvalues --- 0.02506 0.02564 0.02613 0.03918 0.04804 Eigenvalues --- 0.04918 0.05463 0.05508 0.05634 0.05681 Eigenvalues --- 0.05942 0.06397 0.07413 0.09125 0.12600 Eigenvalues --- 0.14613 0.15638 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16009 0.16035 0.16807 Eigenvalues --- 0.17082 0.18444 0.20039 0.21897 0.22294 Eigenvalues --- 0.22481 0.22582 0.22695 0.23400 0.23649 Eigenvalues --- 0.24041 0.24168 0.24611 0.24740 0.24882 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25320 Eigenvalues --- 0.26390 0.27571 0.28240 0.29225 0.29317 Eigenvalues --- 0.29787 0.32110 0.32933 0.33946 0.34289 Eigenvalues --- 0.34440 0.34453 0.34499 0.34794 0.35260 Eigenvalues --- 0.35288 0.35345 0.35350 0.35424 0.35444 Eigenvalues --- 0.35543 0.35707 0.35873 0.35882 0.35984 Eigenvalues --- 0.36773 0.39460 0.40859 0.41510 0.42256 Eigenvalues --- 0.42762 0.43064 0.43795 0.44980 0.45426 Eigenvalues --- 0.46370 0.46631 0.47030 0.47384 0.47520 Eigenvalues --- 0.47688 0.47897 0.48045 0.49015 0.51947 Eigenvalues --- 0.52549 0.52813 0.54996 0.56167 0.59761 Eigenvalues --- 0.61253 0.65065 1.25747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.74306114D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62688 -0.03859 -0.06223 0.19912 0.27482 Iteration 1 RMS(Cart)= 0.00642341 RMS(Int)= 0.00000832 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30640 -0.00000 0.00175 -0.00170 0.00005 3.30645 R2 3.23673 0.00009 0.00150 -0.00142 0.00007 3.23680 R3 2.55871 0.00005 0.00161 -0.00156 0.00004 2.55876 R4 2.53674 -0.00009 -0.00207 0.00200 -0.00007 2.53668 R5 2.66202 0.00005 -0.00207 0.00207 0.00000 2.66202 R6 1.84541 -0.00012 -0.00017 0.00013 -0.00004 1.84536 R7 2.55233 0.00019 -0.00017 0.00027 0.00010 2.55243 R8 2.72990 -0.00024 -0.00122 0.00107 -0.00014 2.72975 R9 2.53440 -0.00012 0.00130 -0.00133 -0.00003 2.53437 R10 2.45144 -0.00011 -0.00163 0.00157 -0.00005 2.45138 R11 2.59970 -0.00003 -0.00065 0.00066 0.00001 2.59971 R12 2.50129 -0.00008 0.00024 -0.00027 -0.00003 2.50126 R13 2.50130 0.00006 -0.00187 0.00190 0.00002 2.50133 R14 2.55784 0.00005 -0.00065 0.00068 0.00003 2.55787 R15 2.19859 -0.00011 -0.00039 0.00038 -0.00002 2.19858 R16 2.94155 0.00001 0.00066 -0.00055 0.00011 2.94165 R17 2.92895 -0.00022 -0.00025 0.00009 -0.00015 2.92879 R18 2.89475 -0.00014 -0.00015 0.00007 -0.00008 2.89467 R19 2.89045 0.00011 0.00006 0.00003 0.00009 2.89054 R20 2.83940 0.00007 -0.00041 0.00046 0.00005 2.83944 R21 2.06898 0.00003 0.00070 -0.00069 0.00000 2.06898 R22 2.06453 0.00002 0.00019 -0.00018 0.00001 2.06454 R23 2.05752 0.00011 0.00013 -0.00007 0.00006 2.05757 R24 2.63665 -0.00018 -0.00068 0.00058 -0.00010 2.63656 R25 2.63791 -0.00005 -0.00013 0.00014 0.00001 2.63792 R26 2.06170 -0.00002 -0.00017 0.00016 -0.00001 2.06168 R27 2.06590 -0.00001 0.00006 -0.00007 -0.00001 2.06589 R28 2.06568 0.00000 0.00004 -0.00004 -0.00000 2.06568 R29 2.61879 -0.00004 -0.00033 0.00031 -0.00003 2.61877 R30 2.63029 0.00002 -0.00042 0.00042 -0.00000 2.63028 R31 2.04914 -0.00001 0.00016 -0.00016 -0.00000 2.04914 R32 2.59520 -0.00004 -0.00021 0.00018 -0.00003 2.59517 R33 2.77356 0.00003 0.00004 -0.00001 0.00003 2.77360 R34 2.62423 0.00006 0.00034 -0.00030 0.00005 2.62428 R35 2.04815 -0.00000 -0.00005 0.00005 0.00000 2.04816 R36 2.62275 0.00001 0.00023 -0.00020 0.00003 2.62278 R37 2.04957 0.00000 0.00001 -0.00000 0.00001 2.04958 R38 2.04229 0.00004 0.00014 -0.00011 0.00003 2.04232 R39 2.04309 0.00001 -0.00009 0.00010 0.00001 2.04310 R40 2.65214 -0.00005 -0.00083 0.00081 -0.00002 2.65213 R41 2.65204 0.00003 -0.00028 0.00034 0.00006 2.65210 R42 2.04304 0.00005 -0.00005 0.00009 0.00003 2.04307 R43 2.61888 -0.00005 -0.00010 0.00006 -0.00004 2.61885 R44 2.05098 0.00004 0.00040 -0.00038 0.00002 2.05100 R45 2.61989 -0.00002 -0.00009 0.00006 -0.00003 2.61986 R46 2.04994 0.00001 0.00023 -0.00023 -0.00001 2.04993 R47 2.65161 0.00002 -0.00041 0.00044 0.00003 2.65164 R48 2.05077 0.00002 0.00014 -0.00013 0.00001 2.05078 R49 2.65005 -0.00003 -0.00038 0.00038 -0.00000 2.65005 R50 2.05093 0.00002 0.00017 -0.00015 0.00002 2.05095 R51 2.69997 0.00004 0.00060 -0.00060 0.00000 2.69997 A1 1.56151 0.00004 -0.00091 0.00096 0.00005 1.56155 A2 1.86010 0.00002 0.00112 -0.00099 0.00013 1.86022 A3 2.09109 -0.00025 -0.00070 0.00052 -0.00018 2.09091 A4 1.91242 0.00008 -0.00056 0.00060 0.00005 1.91247 A5 2.26720 0.00017 0.00117 -0.00104 0.00013 2.26733 A6 1.95546 0.00011 0.00115 -0.00104 0.00011 1.95557 A7 1.79018 0.00015 -0.00017 0.00038 0.00021 1.79039 A8 1.78931 0.00037 0.00033 0.00009 0.00042 1.78973 A9 1.87906 0.00004 0.00052 -0.00023 0.00029 1.87934 A10 1.90059 0.00004 -0.00027 0.00036 0.00010 1.90069 A11 1.93581 0.00002 0.00005 0.00008 0.00013 1.93594 A12 1.92237 -0.00004 0.00017 -0.00030 -0.00012 1.92225 A13 1.90878 0.00008 -0.00190 0.00193 0.00003 1.90881 A14 1.91694 -0.00014 0.00141 -0.00182 -0.00041 1.91653 A15 1.94043 0.00007 -0.00097 0.00110 0.00014 1.94056 A16 1.94566 -0.00006 -0.00071 0.00069 -0.00001 1.94564 A17 1.85751 -0.00000 -0.00031 0.00027 -0.00004 1.85747 A18 1.92558 0.00001 -0.00027 0.00031 0.00005 1.92563 A19 1.90798 -0.00001 0.00178 -0.00179 -0.00001 1.90797 A20 1.88431 -0.00001 0.00058 -0.00072 -0.00014 1.88417 A21 1.91797 -0.00025 0.00049 -0.00072 -0.00023 1.91774 A22 1.90188 -0.00000 0.00020 -0.00034 -0.00014 1.90174 A23 1.88280 0.00020 0.00103 -0.00071 0.00032 1.88312 A24 1.89849 0.00006 -0.00206 0.00203 -0.00003 1.89846 A25 1.95548 -0.00000 -0.00001 0.00000 -0.00000 1.95547 A26 1.90659 -0.00001 0.00038 -0.00029 0.00009 1.90668 A27 2.14345 -0.00041 0.00115 -0.00149 -0.00034 2.14311 A28 2.10537 0.00030 -0.00110 0.00135 0.00026 2.10563 A29 2.03432 0.00011 -0.00004 0.00011 0.00007 2.03440 A30 1.92254 -0.00006 -0.00260 0.00251 -0.00009 1.92245 A31 1.92849 0.00003 0.00019 -0.00013 0.00006 1.92855 A32 1.92292 0.00003 0.00055 -0.00053 0.00002 1.92295 A33 1.89859 0.00001 0.00080 -0.00078 0.00002 1.89861 A34 1.89661 0.00000 0.00049 -0.00050 -0.00001 1.89661 A35 1.89402 -0.00002 0.00061 -0.00062 -0.00001 1.89401 A36 1.98392 -0.00008 -0.00011 0.00001 -0.00010 1.98382 A37 2.12073 0.00009 0.00079 -0.00071 0.00009 2.12082 A38 2.17847 -0.00001 -0.00073 0.00074 0.00001 2.17848 A39 2.08204 -0.00019 -0.00005 -0.00012 -0.00017 2.08187 A40 2.04548 0.00020 -0.00005 0.00022 0.00016 2.04565 A41 2.15564 -0.00001 0.00010 -0.00010 -0.00000 2.15564 A42 2.13218 -0.00007 -0.00016 0.00009 -0.00006 2.13212 A43 2.05740 0.00001 -0.00239 0.00235 -0.00004 2.05737 A44 2.09358 0.00006 0.00255 -0.00245 0.00010 2.09368 A45 2.00214 -0.00001 -0.00049 0.00047 -0.00001 2.00213 A46 2.07430 -0.00001 -0.00110 0.00112 0.00002 2.07432 A47 2.20663 0.00002 0.00158 -0.00159 -0.00000 2.20663 A48 2.04861 -0.00002 0.00053 -0.00054 -0.00001 2.04860 A49 2.11147 0.00001 0.00039 -0.00038 0.00002 2.11149 A50 2.12310 0.00000 -0.00092 0.00091 -0.00001 2.12309 A51 2.06657 0.00000 0.00072 -0.00070 0.00002 2.06658 A52 2.12245 0.00001 0.00072 -0.00071 0.00002 2.12247 A53 2.09417 -0.00001 -0.00145 0.00141 -0.00004 2.09413 A54 1.92766 -0.00027 0.00024 -0.00052 -0.00028 1.92738 A55 2.14078 0.00014 -0.00029 0.00040 0.00011 2.14089 A56 2.21471 0.00013 0.00007 0.00011 0.00018 2.21489 A57 1.92173 -0.00006 0.00036 -0.00040 -0.00004 1.92169 A58 2.10927 0.00006 0.00085 -0.00077 0.00008 2.10935 A59 2.25210 0.00001 -0.00121 0.00118 -0.00003 2.25207 A60 2.06890 -0.00000 0.00045 -0.00045 0.00000 2.06890 A61 2.08525 0.00002 0.00071 -0.00069 0.00001 2.08526 A62 2.12904 -0.00002 -0.00116 0.00115 -0.00002 2.12902 A63 2.12486 -0.00000 0.00090 -0.00094 -0.00004 2.12482 A64 2.08229 -0.00000 -0.00115 0.00117 0.00002 2.08230 A65 2.07604 0.00001 0.00025 -0.00022 0.00003 2.07606 A66 2.00498 -0.00033 0.00015 -0.00054 -0.00040 2.00458 A67 2.12196 0.00016 0.00014 0.00004 0.00018 2.12214 A68 2.15622 0.00017 -0.00029 0.00051 0.00022 2.15644 A69 2.10801 -0.00000 -0.00006 0.00004 -0.00002 2.10799 A70 2.09934 -0.00001 -0.00069 0.00068 -0.00001 2.09933 A71 2.07576 0.00001 0.00074 -0.00071 0.00003 2.07579 A72 2.10825 -0.00003 -0.00086 0.00082 -0.00003 2.10822 A73 2.07344 -0.00001 -0.00155 0.00153 -0.00002 2.07342 A74 2.10149 0.00004 0.00241 -0.00235 0.00006 2.10155 A75 2.08939 0.00003 0.00062 -0.00061 0.00001 2.08940 A76 2.10173 0.00000 0.00100 -0.00099 0.00001 2.10174 A77 2.09205 -0.00003 -0.00162 0.00160 -0.00002 2.09202 A78 2.08907 0.00004 0.00129 -0.00127 0.00002 2.08909 A79 2.10247 -0.00001 0.00033 -0.00033 0.00000 2.10247 A80 2.09164 -0.00003 -0.00162 0.00160 -0.00002 2.09162 A81 2.09559 -0.00004 -0.00125 0.00124 -0.00001 2.09558 A82 2.09311 0.00000 0.00020 -0.00022 -0.00001 2.09310 A83 2.09449 0.00004 0.00105 -0.00102 0.00002 2.09451 A84 3.14037 0.00008 0.00024 0.00064 0.00087 3.14125 A85 3.14098 0.00001 -0.00012 0.00023 0.00011 3.14108 D1 0.00472 0.00002 -0.00015 0.00034 0.00018 0.00490 D2 -3.12487 0.00000 0.00316 -0.00327 -0.00011 -3.12498 D3 -0.00449 -0.00000 0.00036 -0.00037 -0.00000 -0.00449 D4 3.12510 0.00000 -0.00012 0.00015 0.00003 3.12513 D5 -2.84703 -0.00004 0.00362 -0.00440 -0.00078 -2.84781 D6 -0.76301 -0.00004 0.00398 -0.00468 -0.00071 -0.76372 D7 1.34843 -0.00018 0.00559 -0.00666 -0.00106 1.34737 D8 3.00262 0.00004 -0.00021 0.00033 0.00012 3.00274 D9 0.01377 0.00002 0.00020 -0.00007 0.00014 0.01391 D10 -1.01609 0.00002 -0.00256 0.00253 -0.00002 -1.01611 D11 1.06257 -0.00005 -0.00465 0.00437 -0.00028 1.06229 D12 3.13058 0.00005 -0.00350 0.00342 -0.00008 3.13051 D13 1.93752 0.00002 -0.00329 0.00323 -0.00005 1.93746 D14 -2.26701 -0.00005 -0.00539 0.00507 -0.00032 -2.26732 D15 -0.19899 0.00005 -0.00423 0.00412 -0.00011 -0.19910 D16 -0.02125 -0.00001 -0.00013 0.00006 -0.00006 -0.02132 D17 3.12861 -0.00002 -0.00237 0.00226 -0.00011 3.12849 D18 -2.98989 0.00002 0.00058 -0.00060 -0.00001 -2.98990 D19 0.15997 0.00001 -0.00166 0.00160 -0.00006 0.15991 D20 -0.00349 -0.00003 -0.00011 -0.00020 -0.00031 -0.00380 D21 3.12563 -0.00001 -0.00353 0.00353 -0.00000 3.12562 D22 -0.00010 0.00003 0.00040 -0.00009 0.00031 0.00021 D23 -3.12702 0.00001 0.00079 -0.00067 0.00012 -3.12690 D24 -0.00226 -0.00002 -0.00025 0.00008 -0.00016 -0.00242 D25 3.13181 -0.00001 -0.00058 0.00056 -0.00003 3.13178 D26 0.01833 0.00000 -0.00002 -0.00001 -0.00003 0.01830 D27 -3.13197 0.00001 0.00234 -0.00232 0.00002 -3.13194 D28 -0.00991 0.00001 0.00017 -0.00004 0.00012 -0.00979 D29 3.13937 -0.00000 0.00051 -0.00053 -0.00001 3.13935 D30 -0.93304 0.00000 0.00610 -0.00472 0.00138 -0.93165 D31 1.22348 0.00003 0.00454 -0.00300 0.00154 1.22502 D32 -3.00919 -0.00002 0.00467 -0.00333 0.00134 -3.00785 D33 -3.00313 -0.00004 0.00602 -0.00485 0.00116 -3.00196 D34 -0.84661 -0.00002 0.00446 -0.00314 0.00132 -0.84529 D35 1.20390 -0.00006 0.00459 -0.00346 0.00112 1.20502 D36 1.17178 0.00010 0.00537 -0.00364 0.00173 1.17351 D37 -2.95489 0.00012 0.00381 -0.00193 0.00188 -2.95300 D38 -0.90438 0.00008 0.00394 -0.00225 0.00169 -0.90269 D39 1.24507 -0.00019 -0.00471 -0.00280 -0.00751 1.23756 D40 -0.83567 -0.00008 -0.00400 -0.00318 -0.00718 -0.84285 D41 -2.94526 -0.00011 -0.00309 -0.00418 -0.00727 -2.95253 D42 -2.98128 -0.00014 -0.00414 -0.00304 -0.00718 -2.98845 D43 1.22117 -0.00003 -0.00343 -0.00342 -0.00685 1.21433 D44 -0.88842 -0.00006 -0.00251 -0.00442 -0.00693 -0.89535 D45 -0.87790 -0.00015 -0.00549 -0.00199 -0.00748 -0.88539 D46 -2.95864 -0.00004 -0.00478 -0.00237 -0.00715 -2.96579 D47 1.21495 -0.00007 -0.00386 -0.00337 -0.00724 1.20771 D48 -3.05658 0.00014 -0.00215 0.00695 0.00480 -3.05178 D49 0.07515 0.00011 0.00088 0.00342 0.00430 0.07945 D50 1.15676 0.00003 -0.00163 0.00597 0.00435 1.16111 D51 -1.99469 -0.00001 0.00141 0.00244 0.00385 -1.99084 D52 -0.95481 0.00010 -0.00152 0.00626 0.00474 -0.95007 D53 2.17692 0.00007 0.00151 0.00273 0.00424 2.18116 D54 1.11623 -0.00001 0.00121 -0.00119 0.00002 1.11625 D55 -0.98198 -0.00001 0.00176 -0.00175 0.00001 -0.98197 D56 -3.07475 -0.00003 0.00053 -0.00056 -0.00003 -3.07478 D57 -1.05170 0.00000 0.00300 -0.00309 -0.00010 -1.05179 D58 3.13328 0.00000 0.00355 -0.00366 -0.00011 3.13317 D59 1.04051 -0.00001 0.00231 -0.00246 -0.00015 1.04036 D60 -3.12131 0.00002 0.00135 -0.00131 0.00005 -3.12126 D61 1.06367 0.00002 0.00191 -0.00187 0.00003 1.06370 D62 -1.02910 0.00000 0.00067 -0.00068 -0.00001 -1.02911 D63 1.88605 -0.00005 0.00187 -0.00220 -0.00034 1.88572 D64 -1.24214 -0.00007 0.00556 -0.00622 -0.00066 -1.24281 D65 -2.23222 0.00001 -0.00008 -0.00005 -0.00013 -2.23235 D66 0.92277 -0.00001 0.00362 -0.00407 -0.00046 0.92232 D67 -0.14820 -0.00001 0.00229 -0.00248 -0.00020 -0.14839 D68 3.00679 -0.00002 0.00598 -0.00650 -0.00052 3.00627 D69 -0.00607 0.00005 0.00133 -0.00091 0.00041 -0.00565 D70 3.12732 -0.00000 0.00226 -0.00235 -0.00010 3.12722 D71 -3.13817 0.00008 -0.00159 0.00248 0.00089 -3.13728 D72 -0.00478 0.00003 -0.00066 0.00103 0.00037 -0.00441 D73 -3.12937 -0.00001 -0.00247 0.00246 -0.00001 -3.12938 D74 0.01868 0.00001 -0.00280 0.00298 0.00018 0.01887 D75 0.00296 -0.00004 0.00039 -0.00086 -0.00048 0.00248 D76 -3.13218 -0.00002 0.00006 -0.00034 -0.00029 -3.13246 D77 3.13649 -0.00006 0.00130 -0.00185 -0.00055 3.13594 D78 -0.00257 -0.00005 0.00114 -0.00157 -0.00043 -0.00300 D79 0.00293 -0.00000 0.00039 -0.00043 -0.00004 0.00289 D80 -3.13612 0.00001 0.00022 -0.00015 0.00008 -3.13604 D81 0.00052 0.00002 0.00014 0.00012 0.00025 0.00078 D82 -3.14104 0.00001 -0.00051 0.00066 0.00015 -3.14089 D83 3.13553 0.00000 0.00045 -0.00039 0.00006 3.13559 D84 -0.00603 -0.00001 -0.00020 0.00014 -0.00005 -0.00609 D85 0.00363 -0.00001 -0.00051 0.00034 -0.00017 0.00347 D86 -3.12469 -0.00002 0.00000 -0.00021 -0.00021 -3.12490 D87 3.12925 0.00001 -0.00096 0.00100 0.00005 3.12930 D88 0.00093 0.00000 -0.00045 0.00046 0.00001 0.00094 D89 -2.95717 -0.00001 0.00125 -0.00134 -0.00009 -2.95726 D90 0.18624 0.00000 0.00203 -0.00198 0.00005 0.18629 D91 0.20099 -0.00003 0.00171 -0.00202 -0.00031 0.20068 D92 -2.93879 -0.00002 0.00249 -0.00266 -0.00017 -2.93896 D93 -3.14122 0.00001 -0.00011 0.00021 0.00011 -3.14112 D94 0.00089 -0.00002 0.00018 -0.00038 -0.00020 0.00068 D95 -0.00219 -0.00000 0.00006 -0.00008 -0.00002 -0.00220 D96 3.13993 -0.00003 0.00035 -0.00067 -0.00033 3.13960 D97 3.13957 -0.00002 -0.00014 -0.00007 -0.00021 3.13936 D98 -0.00254 0.00001 -0.00043 0.00053 0.00010 -0.00244 D99 -0.00205 -0.00001 0.00049 -0.00060 -0.00010 -0.00215 D100 3.13902 0.00002 0.00020 0.00001 0.00021 3.13923 D101 -3.13102 0.00001 0.00109 -0.00100 0.00009 -3.13092 D102 0.02406 0.00000 0.00179 -0.00172 0.00007 0.02412 D103 0.00877 -0.00000 0.00032 -0.00037 -0.00005 0.00872 D104 -3.11934 -0.00001 0.00101 -0.00109 -0.00008 -3.11942 D105 3.13280 -0.00001 -0.00122 0.00113 -0.00009 3.13271 D106 -0.00525 -0.00001 -0.00148 0.00140 -0.00008 -0.00533 D107 -0.00703 0.00000 -0.00047 0.00051 0.00005 -0.00698 D108 3.13811 0.00000 -0.00073 0.00079 0.00006 3.13817 D109 -0.00462 0.00000 0.00013 -0.00010 0.00003 -0.00459 D110 -3.13943 -0.00000 0.00016 -0.00018 -0.00002 -3.13945 D111 3.12367 0.00000 -0.00057 0.00063 0.00006 3.12373 D112 -0.01114 0.00000 -0.00054 0.00055 0.00001 -0.01113 D113 0.00118 -0.00000 0.00017 -0.00019 -0.00002 0.00115 D114 -3.13827 0.00000 0.00011 -0.00009 0.00002 -3.13825 D115 3.13917 -0.00000 0.00043 -0.00046 -0.00003 3.13913 D116 -0.00028 0.00000 0.00037 -0.00036 0.00001 -0.00027 D117 -0.00137 -0.00000 -0.00043 0.00043 -0.00000 -0.00138 D118 -3.13997 -0.00000 -0.00043 0.00037 -0.00006 -3.14002 D119 3.13348 0.00000 -0.00045 0.00049 0.00004 3.13352 D120 -0.00511 0.00000 -0.00045 0.00044 -0.00001 -0.00512 D121 0.00309 -0.00000 0.00028 -0.00028 -0.00000 0.00309 D122 -3.14151 0.00000 0.00028 -0.00023 0.00005 -3.14146 D123 -3.14064 -0.00000 0.00034 -0.00038 -0.00004 -3.14068 D124 -0.00205 0.00000 0.00034 -0.00033 0.00001 -0.00204 Item Value Threshold Converged? Maximum Force 0.000413 0.000002 NO RMS Force 0.000081 0.000001 NO Maximum Displacement 0.046558 0.000006 NO RMS Displacement 0.006426 0.000004 NO Predicted change in Energy=-6.474864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.759400 -1.648287 2.626276 2 9 0 -3.562580 -0.995858 1.759163 3 9 0 -6.956349 -0.900913 -1.470709 4 8 0 -0.769674 0.264632 -1.210089 5 7 0 -2.125724 1.986169 0.757480 6 7 0 1.552833 -1.072117 0.258838 7 7 0 -1.840186 2.694894 -0.356311 8 7 0 -3.713809 3.485903 0.620410 9 7 0 8.602844 0.954271 -1.738248 10 6 0 -1.496007 -0.220802 -0.105021 11 6 0 -0.875654 -1.588510 0.304506 12 6 0 -1.371866 0.792049 1.061494 13 6 0 -2.971559 -0.419719 -0.464978 14 6 0 -0.806062 -2.543321 -0.888470 15 6 0 0.486703 -1.414258 0.913876 16 6 0 -3.934670 -0.792064 0.473305 17 6 0 -3.418297 -0.219350 -1.772224 18 6 0 2.652433 -0.970075 1.079229 19 6 0 -5.275837 -0.960069 0.167587 20 6 0 -4.753802 -0.377196 -2.131194 21 6 0 -3.249590 2.459586 1.315543 22 6 0 2.409041 -1.245262 2.402480 23 6 0 -5.662508 -0.745204 -1.148784 24 6 0 3.938236 -0.572174 0.493910 25 6 0 -2.821260 3.582656 -0.392578 26 6 0 5.137304 -0.657960 1.218156 27 6 0 3.973495 -0.090489 -0.823797 28 6 0 6.338648 -0.264905 0.649984 29 6 0 5.169514 0.303760 -1.403560 30 6 0 6.359695 0.219741 -0.666685 31 6 0 7.595999 0.624406 -1.257583 32 1 0 -1.535703 -2.011374 1.068860 33 1 0 -0.319603 1.058454 1.185345 34 1 0 -1.751783 0.385792 1.997523 35 1 0 -0.134855 -2.144388 -1.650445 36 1 0 -1.797501 -2.678764 -1.328738 37 1 0 -0.431817 -3.519374 -0.568865 38 1 0 -0.977608 1.215883 -1.284169 39 1 0 -2.686006 0.062195 -2.520764 40 1 0 -5.990488 -1.245564 0.930786 41 1 0 -5.091021 -0.219798 -3.149943 42 1 0 -3.677837 2.037007 2.213343 43 1 0 3.092750 -1.222178 3.239690 44 1 0 -2.884232 4.325460 -1.175620 45 1 0 5.138008 -1.046615 2.231525 46 1 0 3.045704 -0.028245 -1.382426 47 1 0 7.262712 -0.335583 1.214633 48 1 0 5.190161 0.678376 -2.421964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.456125 0.000000 3 F 8.767932 4.686017 0.000000 4 O 4.551376 4.266803 6.300902 0.000000 5 N 5.002560 3.458382 6.052686 2.945146 0.000000 6 N 2.562473 5.331439 8.684862 3.055927 4.809734 7 N 5.875108 4.589502 6.351916 2.789463 1.350687 8 N 7.098802 4.626641 5.842174 4.732360 2.188608 9 N 9.345694 12.807514 15.671687 9.412685 11.063256 10 C 3.818973 2.889051 5.669479 1.408680 2.451769 11 C 2.840350 3.112368 6.371737 2.395697 3.813946 12 C 3.598066 2.912487 6.361181 2.408504 1.444523 13 C 4.998527 2.372349 4.137825 2.423185 2.828098 14 C 3.950341 4.123468 6.392381 2.826547 4.996692 15 C 1.749699 4.157675 7.832547 2.984692 4.290937 16 C 5.234758 1.354037 3.594660 3.737328 3.327404 17 C 6.232320 3.618629 3.615695 2.750534 3.596451 18 C 2.537105 6.252149 9.941613 4.298406 5.627938 19 C 6.553081 2.338727 2.347687 4.868613 4.353332 20 C 7.392197 4.115414 2.358333 4.139281 4.564726 21 C 5.887668 3.497836 5.726798 4.164927 1.341131 22 C 1.712843 6.011348 10.140547 5.043279 5.806226 23 C 7.503834 3.595647 1.342351 4.996334 4.858300 24 C 3.976180 7.618570 11.075188 5.076246 6.586820 25 C 7.021209 5.112958 6.193845 3.985801 2.086906 26 C 4.704211 8.723236 12.391347 6.452902 7.743075 27 C 4.965899 8.017718 10.978925 4.772106 6.634261 28 C 6.078445 9.989939 13.478086 7.366718 8.759251 29 C 6.284837 9.377702 12.185742 5.942468 7.792374 30 C 6.759913 10.286590 13.387283 7.150189 8.783555 31 C 8.184655 11.672184 14.633620 8.373540 10.021316 32 H 2.797297 2.369814 6.088180 3.310681 4.052829 33 H 3.250688 3.881541 7.412161 2.563361 2.075041 34 H 3.292240 2.290143 6.385276 3.356782 2.058821 35 H 4.397288 4.969290 6.936232 2.529879 5.179108 36 H 4.820970 3.934819 5.458445 3.119950 5.120706 37 H 3.889587 4.646453 7.087961 3.852794 5.910966 38 H 5.149004 4.564619 6.345153 0.976525 2.465733 39 H 6.425620 4.495068 4.501780 2.330489 3.842197 40 H 6.971216 2.577460 2.611293 5.841313 5.040886 41 H 8.344621 5.199781 2.600614 4.761485 5.378404 42 H 5.782817 3.068849 5.740406 4.828934 2.128656 43 H 2.449973 6.821773 11.102948 6.076961 6.609639 44 H 7.963424 6.114698 6.632058 4.578522 3.128018 45 H 4.437347 8.713548 12.649160 6.961665 8.008270 46 H 4.890952 7.380736 10.040439 3.830481 5.948170 47 H 6.782994 10.859071 14.481449 8.411823 9.682058 48 H 7.108427 9.843544 12.285632 6.095856 8.083400 6 7 8 9 10 6 N 0.000000 7 N 5.106992 0.000000 8 N 6.974511 2.256134 0.000000 9 N 7.602450 10.676909 12.793449 0.000000 10 C 3.186308 2.946674 4.380018 10.297330 0.000000 11 C 2.483203 4.440107 5.822764 10.023996 1.556655 12 C 3.559949 2.418742 3.596679 10.361453 1.549851 13 C 4.628138 3.315514 4.121030 11.725010 1.531793 14 C 3.007515 5.365771 6.861723 10.073866 2.546352 15 C 1.297216 4.890084 6.460805 8.860893 2.528562 16 C 5.498829 4.151386 4.286189 12.850288 2.570580 17 C 5.437331 3.603895 4.420511 12.078343 2.544557 18 C 1.375708 5.972973 7.784298 6.859203 4.378746 19 C 6.830199 5.043503 4.734094 14.139119 3.861081 20 C 6.780031 4.590981 4.855557 13.428596 3.839670 21 C 6.054157 2.199292 1.323644 12.331739 3.503932 22 C 2.314794 6.418075 7.940338 7.768318 4.752523 23 C 7.358629 5.203118 4.982945 14.378315 4.327144 24 C 2.448540 6.692292 8.662435 5.391764 5.478428 25 C 6.420588 1.323610 1.353569 11.799550 4.037980 26 C 3.733664 7.899743 9.791379 4.832139 6.778106 27 C 2.827596 6.463419 8.600637 4.833074 5.518068 28 C 4.869149 8.755933 10.729460 3.509504 7.871073 29 C 4.211530 7.479983 9.650695 3.510403 6.811060 30 C 5.062747 8.570925 10.667703 2.592199 7.888066 31 C 6.457366 9.702618 11.816377 1.163437 9.203659 32 H 3.328272 4.926741 5.930033 10.930006 2.141429 33 H 2.983918 2.714187 4.210973 9.389798 2.164594 34 H 4.008617 3.298530 3.918759 11.022588 2.203195 35 H 2.764673 5.291652 7.047401 9.271288 2.818022 36 H 4.040601 5.461102 6.743480 11.024238 2.762238 37 H 3.257759 6.375407 7.826861 10.149189 3.496889 38 H 3.744188 1.947417 4.033262 9.594773 1.929557 39 H 5.194287 3.511605 4.758689 11.351047 2.707767 40 H 7.575176 5.865905 5.259884 14.997611 4.724764 41 H 7.515786 5.183410 5.463011 13.816412 4.711229 42 H 6.391139 3.226903 2.153608 12.946138 3.902934 43 H 3.358472 7.253174 8.680777 7.738083 5.765981 44 H 7.132956 2.102390 2.149134 11.984756 4.872561 45 H 4.092141 8.330124 10.074426 5.636286 7.081777 46 H 2.451954 5.686855 7.877283 5.654534 4.721861 47 H 5.835987 9.721852 11.637906 3.489868 8.858319 48 H 4.845728 7.599937 9.819314 3.491416 7.133133 11 12 13 14 15 11 C 0.000000 12 C 2.546825 0.000000 13 C 2.520118 2.521412 0.000000 14 C 1.529608 3.904765 3.062418 0.000000 15 C 1.502568 2.888575 3.853560 2.488871 0.000000 16 C 3.165502 3.069747 1.395205 3.835299 4.486622 17 C 3.557028 3.638787 1.395929 3.606333 4.887941 18 C 3.664704 4.393220 5.858050 4.278800 2.216986 19 C 4.446943 4.371496 2.449860 4.858069 5.828388 20 C 4.737082 4.795611 2.440179 4.671307 6.149052 21 C 4.800505 2.524097 3.396756 5.988120 5.397026 22 C 3.912612 4.499348 6.152616 4.780397 2.437188 23 C 5.073183 5.065381 2.795485 5.185176 6.520352 24 C 4.923652 5.511846 6.977677 5.320222 3.577507 25 C 5.568866 3.464471 4.005851 6.467962 6.133400 26 C 6.152751 6.670560 8.285129 6.581494 4.721511 27 C 5.199171 5.736383 6.962106 5.372592 4.114559 28 C 7.342849 7.793492 9.378010 7.655385 5.969582 29 C 6.560658 7.007466 8.226873 6.639180 5.500074 30 C 7.520854 7.942995 9.355313 7.683214 6.297631 31 C 8.894156 9.264385 10.648554 8.986956 7.708013 32 H 1.094859 2.808216 2.635849 2.155570 2.114402 33 H 2.844553 1.092505 3.455637 4.184511 2.614982 34 H 2.744408 1.088821 2.863671 4.219365 3.070064 35 H 2.163242 4.184193 3.525153 1.090996 2.737730 36 H 2.169319 4.235672 2.688452 1.093221 3.441785 37 H 2.165181 4.704268 4.008609 1.093109 2.733809 38 H 3.224732 2.416032 2.705940 3.783863 3.727365 39 H 3.739566 3.884872 2.130737 3.603788 4.903341 40 H 5.164433 5.049814 3.426968 5.645541 6.479410 41 H 5.619245 5.708953 3.426533 5.373443 7.003739 42 H 4.963895 2.862547 3.702396 6.232795 5.562665 43 H 4.949518 5.360452 7.151527 5.829911 3.498254 44 H 6.418738 4.447125 4.798892 7.182019 6.976644 45 H 6.338074 6.864992 8.569084 6.877970 4.848298 46 H 4.545020 5.114739 6.099378 4.626630 3.707090 47 H 8.284392 8.709245 10.371522 8.625676 6.867918 48 H 7.026131 7.430182 8.464590 6.977509 6.134286 16 17 18 19 20 16 C 0.000000 17 C 2.374246 0.000000 18 C 6.617308 6.748936 0.000000 19 C 1.385791 2.786035 7.980518 0.000000 20 C 2.761613 1.391886 8.093864 2.428304 0.000000 21 C 3.428108 4.091389 6.830249 4.137332 4.710624 22 C 6.646035 7.241445 1.373303 8.008335 8.521388 23 C 2.370399 2.387820 8.611205 1.388710 1.387915 24 C 7.876004 7.705740 1.467723 9.228006 9.081889 25 C 4.596478 4.088413 7.270138 5.193754 4.736869 26 C 9.103489 9.073757 2.508247 10.470362 10.446576 27 C 8.044487 7.453504 2.477980 9.342867 8.829338 28 C 10.288352 10.053216 3.777525 11.645266 11.436346 29 C 9.360002 8.611624 3.758004 10.638192 9.973232 30 C 10.406598 9.850083 4.267044 11.724912 11.225459 31 C 11.745582 11.058548 5.695779 13.047062 12.421110 32 H 2.756165 3.850619 4.315657 3.988250 4.823592 33 H 4.123121 4.470112 3.599888 5.447432 5.720370 34 H 2.911285 4.165868 4.698804 4.192727 5.161450 35 H 4.558255 3.808096 4.074200 5.580103 4.968778 36 H 3.372608 2.978654 5.340397 4.158332 3.831562 37 H 4.560079 4.610564 4.327555 5.527833 5.567200 38 H 3.983062 2.873161 4.851933 5.031614 4.185092 39 H 3.354604 1.084357 6.521079 3.870334 2.149560 40 H 2.154377 3.869825 8.648585 1.083838 3.414554 41 H 3.846109 2.167052 8.854936 3.404139 1.084592 42 H 3.331267 4.587293 7.099372 3.964995 5.085379 43 H 7.564557 8.277601 2.219240 8.918507 9.546139 44 H 5.478268 4.614808 7.986345 5.954897 5.150085 45 H 9.244978 9.482865 2.740753 10.616755 10.831867 46 H 7.263111 6.478562 2.664854 8.515802 7.843131 47 H 11.231176 11.091384 4.655705 12.597679 12.473688 48 H 9.685418 8.679494 4.627721 10.905384 10.004058 21 22 23 24 25 21 C 0.000000 22 C 6.850360 0.000000 23 C 4.708053 8.832408 0.000000 24 C 7.844201 2.536558 9.741800 0.000000 25 C 2.088643 7.647038 5.232104 7.983687 0.000000 26 C 8.948104 3.031661 11.056489 1.403444 9.160570 27 C 7.953151 3.766946 9.663686 1.403429 7.736061 28 C 9.990001 4.412953 12.144711 2.425026 9.989724 29 C 9.106175 4.950315 10.885676 2.425634 8.696305 30 C 10.064019 5.212837 12.070497 2.799566 9.781322 31 C 11.296710 6.617873 13.329504 4.228328 10.863644 32 H 4.794553 4.233967 4.853004 5.689101 5.922974 33 H 3.250376 3.772800 6.103111 4.611532 3.888409 34 H 2.647479 4.487402 5.145111 5.962790 4.132349 35 H 6.300415 4.868884 5.724013 4.864174 6.449654 36 H 5.958475 5.802750 4.325426 6.376398 6.413257 37 H 6.873049 4.697973 5.949156 5.377066 7.495289 38 H 3.669768 5.578351 5.080598 5.524874 3.129793 39 H 4.558767 7.204671 3.375468 7.305564 4.115958 40 H 4.624791 8.527483 2.163918 9.961118 5.925116 41 H 5.523634 9.387859 2.146459 9.743167 5.216659 42 H 1.080747 6.918030 4.794113 8.232183 3.148584 43 H 7.581755 1.081162 9.805139 2.945617 8.441287 44 H 3.133826 8.476702 5.781969 8.562723 1.081146 45 H 9.136972 2.741523 11.321152 2.164221 9.574237 46 H 7.286910 4.026410 8.740799 2.147814 6.959862 47 H 10.878035 5.079038 13.145906 3.409921 10.937194 48 H 9.400588 5.891542 11.019437 3.410793 8.759916 26 27 28 29 30 26 C 0.000000 27 C 2.417859 0.000000 28 C 1.385835 2.792203 0.000000 29 C 2.792729 1.386369 2.430493 0.000000 30 C 2.411891 2.411405 1.403190 1.402346 0.000000 31 C 3.717381 3.717765 2.451656 2.451928 1.428762 32 H 6.810510 6.133777 8.076572 7.512167 8.386137 33 H 5.720576 4.877234 6.809567 6.115751 6.981868 34 H 7.011159 6.400430 8.227657 7.712227 8.539417 35 H 6.183365 4.666947 7.122547 5.847283 6.981122 36 H 7.659102 6.344962 8.714298 7.578942 8.682137 37 H 6.511240 5.588293 7.610280 6.832861 7.753398 38 H 6.867682 5.141203 7.711114 6.215572 7.430315 39 H 8.700709 6.874007 9.571052 7.938243 9.235103 40 H 11.147001 10.183012 12.371263 11.506313 12.538981 41 H 11.130629 9.359120 12.044867 10.421255 11.725129 42 H 9.271459 8.502549 10.395810 9.713998 10.599483 43 H 2.930042 4.309102 4.261315 5.310481 5.292620 44 H 9.742160 8.164117 10.462590 9.004935 10.127493 45 H 1.085344 3.406649 2.133982 3.877931 3.390545 46 H 3.396227 1.084776 3.876878 2.149708 3.399458 47 H 2.149720 3.877398 1.085227 3.412502 2.159440 48 H 3.878022 2.150713 3.412575 1.085316 2.158509 31 32 33 34 35 31 C 0.000000 32 H 9.785073 0.000000 33 H 8.295363 3.303984 0.000000 34 H 9.901195 2.579827 1.778551 0.000000 35 H 8.221110 3.061811 4.281826 4.724821 0.000000 36 H 9.957602 2.502483 4.740421 4.523008 1.775795 37 H 9.060412 2.484909 4.903708 4.855819 1.774427 38 H 8.594026 4.032790 2.560518 3.472448 3.483649 39 H 10.374552 4.302126 4.508619 4.625192 3.483509 40 H 13.888066 4.522238 6.126355 4.665391 6.462126 41 H 12.855122 5.800717 6.572296 6.165521 5.524140 42 H 11.880326 4.721013 3.645830 2.546129 6.705642 43 H 6.626808 5.172805 4.589746 5.253384 5.931384 44 H 11.114844 6.856506 4.777532 5.183846 7.045812 45 H 4.583438 6.842585 5.942333 7.041006 6.639117 46 H 4.598557 5.561554 4.370315 5.883142 3.829601 47 H 2.672922 8.957770 7.709456 9.077137 8.136612 48 H 2.673341 8.041011 6.596563 8.234565 6.076103 36 37 38 39 40 36 H 0.000000 37 H 1.774578 0.000000 38 H 3.980262 4.819980 0.000000 39 H 3.118209 4.660357 2.403911 0.000000 40 H 4.973997 6.190153 6.007804 4.954093 0.000000 41 H 4.495617 6.265569 4.739458 2.501896 4.302741 42 H 6.190355 7.010756 4.494226 5.224498 4.215279 43 H 6.848849 5.674924 6.555703 8.259932 9.372129 44 H 7.089681 8.241597 3.649174 4.474833 6.717297 45 H 7.964965 6.706688 7.408087 9.221112 11.206022 46 H 5.521301 4.994298 4.212427 5.844356 9.406677 47 H 9.697768 8.516054 8.749510 10.634304 13.287436 48 H 7.828982 7.256839 6.294828 7.900851 11.830021 41 42 43 44 45 41 H 0.000000 42 H 5.987912 0.000000 43 H 10.431025 7.583965 0.000000 44 H 5.424688 4.165561 9.273379 0.000000 45 H 11.587789 9.339602 2.286985 10.238367 0.000000 46 H 8.328691 7.899419 4.774059 7.359460 4.298308 47 H 13.102582 11.239316 4.719692 11.419243 2.460489 48 H 10.345983 10.098185 6.329737 8.947090 4.963192 46 47 48 46 H 0.000000 47 H 4.962089 0.000000 48 H 2.485689 4.306788 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2864366 0.0629566 0.0602487 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0033046526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9490046371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000196 0.000229 0.000466 Rot= 1.000000 0.000012 -0.000042 -0.000004 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1331 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3156. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3137 591. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024435 A.U. after 8 cycles NFock= 8 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 -0.000030440 -0.000003590 -0.000034454 2 9 0.000030264 -0.000039416 0.000021096 3 9 0.000057823 0.000015935 0.000028411 4 8 -0.000009095 -0.000066829 0.000070905 5 7 -0.000020551 -0.000146754 0.000055435 6 7 -0.000017160 -0.000091582 0.000107813 7 7 -0.000157838 0.000070276 0.000021191 8 7 0.000244990 -0.000138813 -0.000059786 9 7 -0.000080958 -0.000025189 0.000033388 10 6 0.000004447 0.000012987 0.000009177 11 6 0.000004803 0.000095881 -0.000116392 12 6 0.000044207 0.000038316 0.000010814 13 6 -0.000018501 0.000068819 -0.000024287 14 6 -0.000010045 -0.000056499 -0.000051419 15 6 0.000014947 0.000042276 0.000037663 16 6 -0.000020972 0.000019567 0.000015393 17 6 0.000005069 0.000003992 0.000009826 18 6 -0.000053479 0.000051542 -0.000004269 19 6 0.000043521 0.000011267 0.000012573 20 6 -0.000015766 -0.000025736 0.000034255 21 6 -0.000019842 -0.000049127 0.000121436 22 6 0.000069995 -0.000008086 0.000002517 23 6 -0.000072716 -0.000015598 -0.000077782 24 6 0.000060488 -0.000034231 0.000007175 25 6 -0.000056205 0.000206841 -0.000152668 26 6 0.000011276 0.000041590 -0.000057479 27 6 0.000001804 0.000018198 -0.000055934 28 6 -0.000102241 -0.000024900 0.000006477 29 6 0.000003281 -0.000037226 0.000098769 30 6 0.000005453 0.000015331 -0.000043640 31 6 0.000113519 0.000037943 -0.000049811 32 1 -0.000031500 -0.000040097 0.000047965 33 1 0.000005320 0.000006734 0.000000922 34 1 -0.000030993 -0.000019262 -0.000024633 35 1 -0.000004024 0.000014292 0.000032515 36 1 0.000006651 -0.000010160 -0.000000651 37 1 0.000004984 -0.000002907 -0.000012758 38 1 -0.000000806 0.000048529 -0.000056176 39 1 0.000033658 0.000014123 0.000023333 40 1 -0.000003645 -0.000000111 -0.000004916 41 1 -0.000008787 0.000002481 0.000005853 42 1 -0.000020433 -0.000014393 0.000021357 43 1 0.000016226 -0.000002378 -0.000010069 44 1 0.000000255 0.000018441 -0.000017969 45 1 -0.000008525 -0.000010631 0.000027601 46 1 -0.000017939 -0.000007377 0.000013857 47 1 0.000019837 0.000005713 -0.000007653 48 1 0.000009643 0.000009818 -0.000014972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244990 RMS 0.000053822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220241 RMS 0.000035397 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= -4.78D-06 DEPred=-6.47D-06 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4164D-02 Trust test= 7.38D-01 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00341 0.00400 0.00651 0.00702 0.00961 Eigenvalues --- 0.01007 0.01186 0.01304 0.01492 0.01680 Eigenvalues --- 0.01695 0.01707 0.01775 0.01798 0.01877 Eigenvalues --- 0.01981 0.02055 0.02062 0.02123 0.02131 Eigenvalues --- 0.02165 0.02167 0.02172 0.02173 0.02189 Eigenvalues --- 0.02198 0.02202 0.02220 0.02223 0.02240 Eigenvalues --- 0.02248 0.02260 0.02344 0.02431 0.02498 Eigenvalues --- 0.02553 0.02580 0.02651 0.03978 0.04855 Eigenvalues --- 0.05057 0.05427 0.05502 0.05641 0.05681 Eigenvalues --- 0.05956 0.06409 0.07377 0.09107 0.12659 Eigenvalues --- 0.13903 0.15912 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16024 0.16157 0.16845 Eigenvalues --- 0.17107 0.18621 0.20000 0.21775 0.22206 Eigenvalues --- 0.22505 0.22635 0.23251 0.23561 0.23789 Eigenvalues --- 0.24007 0.24439 0.24570 0.24843 0.24971 Eigenvalues --- 0.24998 0.24999 0.25000 0.25125 0.26133 Eigenvalues --- 0.27210 0.27493 0.28703 0.29232 0.29338 Eigenvalues --- 0.29840 0.31942 0.32684 0.32959 0.34325 Eigenvalues --- 0.34446 0.34467 0.34497 0.34763 0.35255 Eigenvalues --- 0.35329 0.35346 0.35367 0.35397 0.35445 Eigenvalues --- 0.35548 0.35694 0.35877 0.35882 0.35959 Eigenvalues --- 0.36105 0.39194 0.40997 0.41529 0.42224 Eigenvalues --- 0.42799 0.42896 0.43959 0.45228 0.45619 Eigenvalues --- 0.46410 0.46639 0.47168 0.47402 0.47450 Eigenvalues --- 0.47640 0.47897 0.48069 0.49144 0.51651 Eigenvalues --- 0.52603 0.52820 0.55011 0.56189 0.59824 Eigenvalues --- 0.61598 0.64853 1.25718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.65906527D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.70011 0.24800 0.17545 -0.07486 -0.05015 RFO-DIIS coefs: 0.00146 Iteration 1 RMS(Cart)= 0.00402128 RMS(Int)= 0.00000298 Iteration 2 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30645 -0.00001 -0.00015 0.00014 -0.00001 3.30644 R2 3.23680 0.00007 -0.00014 0.00045 0.00031 3.23711 R3 2.55876 0.00003 -0.00012 0.00025 0.00013 2.55889 R4 2.53668 -0.00006 0.00017 -0.00037 -0.00019 2.53648 R5 2.66202 -0.00002 0.00009 -0.00022 -0.00013 2.66189 R6 1.84536 0.00005 0.00000 0.00006 0.00006 1.84543 R7 2.55243 0.00016 -0.00015 0.00039 0.00024 2.55266 R8 2.72975 -0.00002 0.00012 -0.00024 -0.00012 2.72964 R9 2.53437 -0.00005 -0.00001 -0.00002 -0.00004 2.53433 R10 2.45138 -0.00008 0.00012 -0.00033 -0.00021 2.45117 R11 2.59971 -0.00004 -0.00002 -0.00017 -0.00019 2.59952 R12 2.50126 -0.00002 0.00003 -0.00003 -0.00000 2.50126 R13 2.50133 0.00003 0.00002 -0.00010 -0.00008 2.50125 R14 2.55787 -0.00005 -0.00000 -0.00016 -0.00017 2.55771 R15 2.19858 -0.00009 0.00003 -0.00014 -0.00011 2.19847 R16 2.94165 0.00001 -0.00023 0.00014 -0.00009 2.94156 R17 2.92879 -0.00005 0.00003 -0.00030 -0.00027 2.92852 R18 2.89467 -0.00005 0.00011 -0.00043 -0.00032 2.89435 R19 2.89054 0.00006 -0.00005 0.00019 0.00014 2.89068 R20 2.83944 0.00005 -0.00006 0.00019 0.00013 2.83957 R21 2.06898 0.00007 -0.00004 0.00030 0.00026 2.06925 R22 2.06454 0.00001 -0.00000 0.00003 0.00003 2.06457 R23 2.05757 -0.00000 -0.00003 0.00009 0.00007 2.05764 R24 2.63656 -0.00001 0.00014 -0.00027 -0.00013 2.63643 R25 2.63792 -0.00005 -0.00003 -0.00016 -0.00019 2.63774 R26 2.06168 -0.00002 0.00005 -0.00013 -0.00008 2.06160 R27 2.06589 -0.00001 -0.00001 0.00003 0.00002 2.06590 R28 2.06568 0.00000 0.00001 0.00001 0.00002 2.06570 R29 2.61877 -0.00002 0.00005 -0.00009 -0.00004 2.61873 R30 2.63028 0.00002 0.00003 0.00002 0.00005 2.63033 R31 2.04914 0.00001 -0.00001 0.00005 0.00004 2.04917 R32 2.59517 -0.00002 0.00005 -0.00008 -0.00003 2.59514 R33 2.77360 0.00002 -0.00004 0.00008 0.00003 2.77363 R34 2.62428 0.00003 -0.00008 0.00014 0.00006 2.62434 R35 2.04816 -0.00000 -0.00001 -0.00002 -0.00002 2.04814 R36 2.62278 -0.00002 -0.00006 0.00000 -0.00005 2.62272 R37 2.04958 -0.00000 -0.00002 -0.00001 -0.00002 2.04956 R38 2.04232 0.00003 -0.00004 0.00013 0.00009 2.04241 R39 2.04310 0.00000 -0.00002 0.00000 -0.00001 2.04309 R40 2.65213 -0.00004 0.00005 -0.00022 -0.00017 2.65195 R41 2.65210 0.00001 -0.00008 -0.00002 -0.00010 2.65200 R42 2.04307 0.00003 -0.00004 0.00011 0.00007 2.04314 R43 2.61885 -0.00004 0.00004 -0.00011 -0.00007 2.61878 R44 2.05100 0.00003 -0.00003 0.00016 0.00013 2.05113 R45 2.61986 -0.00001 0.00005 -0.00002 0.00003 2.61989 R46 2.04993 0.00001 0.00001 0.00005 0.00006 2.04999 R47 2.65164 0.00000 -0.00003 -0.00005 -0.00008 2.65156 R48 2.05078 0.00001 -0.00002 0.00006 0.00004 2.05082 R49 2.65005 -0.00003 0.00001 -0.00014 -0.00013 2.64992 R50 2.05095 0.00002 -0.00003 0.00007 0.00004 2.05099 R51 2.69997 0.00004 -0.00001 0.00019 0.00018 2.70015 A1 1.56155 0.00002 -0.00001 0.00005 0.00004 1.56159 A2 1.86022 0.00009 -0.00034 0.00082 0.00048 1.86070 A3 2.09091 0.00010 -0.00003 0.00027 0.00024 2.09115 A4 1.91247 -0.00006 0.00007 -0.00023 -0.00016 1.91230 A5 2.26733 -0.00005 -0.00009 0.00008 -0.00001 2.26731 A6 1.95557 0.00008 -0.00017 0.00048 0.00031 1.95588 A7 1.79039 0.00013 -0.00035 0.00088 0.00053 1.79092 A8 1.78973 0.00022 -0.00054 0.00137 0.00083 1.79056 A9 1.87934 -0.00001 -0.00030 0.00038 0.00007 1.87942 A10 1.90069 0.00002 -0.00026 0.00052 0.00026 1.90095 A11 1.93594 0.00001 -0.00007 0.00027 0.00020 1.93614 A12 1.92225 0.00000 -0.00004 0.00009 0.00005 1.92230 A13 1.90881 0.00001 0.00041 -0.00055 -0.00014 1.90866 A14 1.91653 -0.00003 0.00025 -0.00068 -0.00043 1.91611 A15 1.94056 0.00002 0.00007 -0.00001 0.00007 1.94063 A16 1.94564 0.00001 -0.00020 0.00027 0.00007 1.94572 A17 1.85747 -0.00001 0.00010 -0.00014 -0.00003 1.85743 A18 1.92563 -0.00001 -0.00010 0.00012 0.00002 1.92566 A19 1.90797 0.00000 0.00010 -0.00002 0.00009 1.90806 A20 1.88417 -0.00001 0.00003 -0.00026 -0.00023 1.88394 A21 1.91774 0.00001 -0.00008 0.00004 -0.00003 1.91770 A22 1.90174 0.00002 -0.00001 0.00034 0.00033 1.90206 A23 1.88312 -0.00002 -0.00004 -0.00015 -0.00018 1.88294 A24 1.89846 -0.00000 0.00004 -0.00005 -0.00001 1.89845 A25 1.95547 -0.00002 0.00013 -0.00050 -0.00038 1.95509 A26 1.90668 0.00002 -0.00006 0.00035 0.00029 1.90697 A27 2.14311 -0.00003 0.00021 -0.00054 -0.00033 2.14278 A28 2.10563 -0.00001 -0.00014 0.00028 0.00014 2.10577 A29 2.03440 0.00003 -0.00007 0.00026 0.00020 2.03459 A30 1.92245 -0.00005 0.00018 -0.00072 -0.00054 1.92191 A31 1.92855 0.00002 -0.00001 0.00016 0.00015 1.92870 A32 1.92295 0.00002 -0.00002 0.00022 0.00019 1.92314 A33 1.89861 0.00001 -0.00006 0.00020 0.00013 1.89875 A34 1.89661 0.00001 -0.00006 0.00006 0.00000 1.89661 A35 1.89401 -0.00001 -0.00003 0.00010 0.00007 1.89408 A36 1.98382 -0.00004 0.00011 -0.00028 -0.00017 1.98365 A37 2.12082 0.00008 -0.00015 0.00053 0.00039 2.12121 A38 2.17848 -0.00003 0.00004 -0.00025 -0.00021 2.17827 A39 2.08187 -0.00001 0.00017 -0.00033 -0.00016 2.08171 A40 2.04565 0.00003 -0.00016 0.00045 0.00029 2.04594 A41 2.15564 -0.00003 -0.00001 -0.00011 -0.00012 2.15551 A42 2.13212 -0.00001 0.00006 -0.00018 -0.00012 2.13200 A43 2.05737 -0.00004 0.00018 -0.00048 -0.00030 2.05706 A44 2.09368 0.00005 -0.00024 0.00067 0.00042 2.09410 A45 2.00213 -0.00001 0.00005 -0.00011 -0.00006 2.00207 A46 2.07432 -0.00001 -0.00002 -0.00015 -0.00018 2.07415 A47 2.20663 0.00002 -0.00003 0.00027 0.00025 2.20688 A48 2.04860 0.00001 -0.00001 0.00008 0.00007 2.04867 A49 2.11149 0.00000 -0.00003 0.00007 0.00004 2.11153 A50 2.12309 -0.00001 0.00005 -0.00015 -0.00011 2.12299 A51 2.06658 0.00000 -0.00004 0.00011 0.00007 2.06665 A52 2.12247 0.00001 -0.00006 0.00013 0.00007 2.12254 A53 2.09413 -0.00001 0.00010 -0.00024 -0.00013 2.09400 A54 1.92738 -0.00009 0.00027 -0.00065 -0.00038 1.92700 A55 2.14089 0.00005 -0.00004 0.00033 0.00029 2.14117 A56 2.21489 0.00004 -0.00023 0.00032 0.00009 2.21498 A57 1.92169 -0.00004 0.00001 -0.00013 -0.00012 1.92157 A58 2.10935 0.00004 -0.00012 0.00032 0.00020 2.10955 A59 2.25207 0.00000 0.00011 -0.00019 -0.00008 2.25199 A60 2.06890 -0.00001 -0.00003 0.00001 -0.00002 2.06888 A61 2.08526 0.00002 -0.00004 0.00015 0.00011 2.08537 A62 2.12902 -0.00001 0.00007 -0.00016 -0.00009 2.12893 A63 2.12482 0.00001 0.00006 0.00011 0.00018 2.12499 A64 2.08230 -0.00001 -0.00001 -0.00014 -0.00015 2.08215 A65 2.07606 0.00000 -0.00005 0.00003 -0.00002 2.07604 A66 2.00458 -0.00021 0.00054 -0.00136 -0.00082 2.00376 A67 2.12214 0.00010 -0.00026 0.00068 0.00043 2.12256 A68 2.15644 0.00011 -0.00028 0.00068 0.00039 2.15683 A69 2.10799 0.00000 0.00003 -0.00001 0.00002 2.10801 A70 2.09933 -0.00001 0.00004 -0.00015 -0.00011 2.09922 A71 2.07579 0.00001 -0.00007 0.00016 0.00009 2.07588 A72 2.10822 -0.00002 0.00007 -0.00020 -0.00013 2.10809 A73 2.07342 -0.00001 0.00007 -0.00031 -0.00023 2.07318 A74 2.10155 0.00003 -0.00014 0.00051 0.00036 2.10191 A75 2.08940 0.00003 -0.00003 0.00021 0.00019 2.08959 A76 2.10174 0.00000 -0.00004 0.00017 0.00013 2.10187 A77 2.09202 -0.00003 0.00007 -0.00039 -0.00032 2.09171 A78 2.08909 0.00003 -0.00005 0.00033 0.00028 2.08938 A79 2.10247 -0.00001 -0.00002 0.00003 0.00001 2.10248 A80 2.09162 -0.00003 0.00007 -0.00037 -0.00029 2.09133 A81 2.09558 -0.00004 0.00003 -0.00036 -0.00033 2.09524 A82 2.09310 0.00002 0.00001 0.00012 0.00013 2.09322 A83 2.09451 0.00002 -0.00004 0.00025 0.00021 2.09471 A84 3.14125 0.00000 -0.00006 0.00083 0.00078 3.14202 A85 3.14108 0.00000 -0.00003 0.00015 0.00012 3.14120 D1 0.00490 0.00001 0.00015 0.00036 0.00051 0.00541 D2 -3.12498 0.00000 -0.00007 0.00033 0.00026 -3.12472 D3 -0.00449 -0.00000 -0.00037 0.00036 -0.00001 -0.00450 D4 3.12513 -0.00000 -0.00015 0.00009 -0.00006 3.12506 D5 -2.84781 -0.00001 0.00051 -0.00183 -0.00132 -2.84913 D6 -0.76372 -0.00000 0.00015 -0.00121 -0.00107 -0.76479 D7 1.34737 -0.00002 0.00024 -0.00155 -0.00131 1.34606 D8 3.00274 0.00001 0.00018 0.00038 0.00056 3.00330 D9 0.01391 0.00001 0.00054 -0.00032 0.00021 0.01413 D10 -1.01611 -0.00000 0.00090 0.00005 0.00095 -1.01516 D11 1.06229 0.00001 0.00091 0.00021 0.00112 1.06340 D12 3.13051 0.00003 0.00081 0.00074 0.00155 3.13206 D13 1.93746 0.00000 0.00049 0.00089 0.00137 1.93883 D14 -2.26732 0.00002 0.00049 0.00105 0.00154 -2.26579 D15 -0.19910 0.00003 0.00040 0.00157 0.00197 -0.19713 D16 -0.02132 -0.00001 -0.00059 0.00044 -0.00015 -0.02146 D17 3.12849 -0.00000 -0.00011 -0.00016 -0.00027 3.12822 D18 -2.98990 -0.00002 -0.00020 -0.00036 -0.00056 -2.99046 D19 0.15991 -0.00002 0.00028 -0.00097 -0.00069 0.15922 D20 -0.00380 -0.00002 0.00011 -0.00098 -0.00087 -0.00467 D21 3.12562 -0.00001 0.00035 -0.00094 -0.00059 3.12503 D22 0.00021 0.00002 -0.00042 0.00129 0.00087 0.00109 D23 -3.12690 0.00001 -0.00012 0.00041 0.00029 -3.12661 D24 -0.00242 -0.00001 -0.00034 0.00012 -0.00021 -0.00264 D25 3.13178 -0.00000 -0.00014 0.00002 -0.00012 3.13166 D26 0.01830 0.00001 0.00035 -0.00032 0.00002 0.01832 D27 -3.13194 -0.00000 -0.00016 0.00032 0.00016 -3.13179 D28 -0.00979 0.00000 0.00000 0.00012 0.00012 -0.00967 D29 3.13935 -0.00000 -0.00020 0.00023 0.00003 3.13938 D30 -0.93165 0.00001 0.00315 0.00020 0.00334 -0.92831 D31 1.22502 0.00002 0.00292 0.00055 0.00347 1.22849 D32 -3.00785 0.00001 0.00292 0.00030 0.00322 -3.00463 D33 -3.00196 -0.00001 0.00366 -0.00071 0.00295 -2.99901 D34 -0.84529 -0.00000 0.00344 -0.00036 0.00308 -0.84221 D35 1.20502 -0.00002 0.00343 -0.00060 0.00283 1.20785 D36 1.17351 0.00002 0.00312 0.00043 0.00354 1.17705 D37 -2.95300 0.00003 0.00289 0.00078 0.00367 -2.94933 D38 -0.90269 0.00001 0.00289 0.00053 0.00342 -0.89927 D39 1.23756 0.00004 0.00142 0.00027 0.00169 1.23925 D40 -0.84285 0.00001 0.00145 -0.00013 0.00132 -0.84153 D41 -2.95253 0.00000 0.00141 -0.00021 0.00120 -2.95133 D42 -2.98845 0.00005 0.00088 0.00109 0.00197 -2.98648 D43 1.21433 0.00001 0.00091 0.00069 0.00160 1.21592 D44 -0.89535 0.00001 0.00087 0.00061 0.00148 -0.89388 D45 -0.88539 0.00004 0.00152 0.00003 0.00155 -0.88383 D46 -2.96579 0.00001 0.00155 -0.00037 0.00118 -2.96461 D47 1.20771 0.00000 0.00151 -0.00045 0.00106 1.20877 D48 -3.05178 -0.00003 -0.00125 -0.00041 -0.00166 -3.05345 D49 0.07945 -0.00002 -0.00126 -0.00000 -0.00126 0.07820 D50 1.16111 -0.00003 -0.00109 -0.00069 -0.00179 1.15933 D51 -1.99084 -0.00002 -0.00110 -0.00028 -0.00138 -1.99222 D52 -0.95007 -0.00002 -0.00146 -0.00003 -0.00149 -0.95156 D53 2.18116 -0.00001 -0.00146 0.00038 -0.00108 2.18008 D54 1.11625 0.00001 -0.00073 0.00044 -0.00029 1.11596 D55 -0.98197 0.00001 -0.00077 0.00056 -0.00020 -0.98218 D56 -3.07478 -0.00000 -0.00071 0.00020 -0.00051 -3.07529 D57 -1.05179 -0.00001 -0.00045 0.00000 -0.00045 -1.05224 D58 3.13317 -0.00001 -0.00049 0.00012 -0.00036 3.13281 D59 1.04036 -0.00002 -0.00043 -0.00024 -0.00067 1.03969 D60 -3.12126 0.00001 -0.00050 0.00026 -0.00024 -3.12150 D61 1.06370 0.00001 -0.00053 0.00038 -0.00015 1.06355 D62 -1.02911 -0.00000 -0.00048 0.00002 -0.00046 -1.02957 D63 1.88572 -0.00002 -0.00038 -0.00157 -0.00195 1.88376 D64 -1.24281 -0.00003 -0.00063 -0.00161 -0.00224 -1.24505 D65 -2.23235 0.00000 -0.00050 -0.00130 -0.00180 -2.23415 D66 0.92232 -0.00001 -0.00076 -0.00133 -0.00209 0.92023 D67 -0.14839 -0.00001 -0.00041 -0.00140 -0.00182 -0.15021 D68 3.00627 -0.00002 -0.00067 -0.00144 -0.00211 3.00416 D69 -0.00565 -0.00002 -0.00016 -0.00009 -0.00025 -0.00590 D70 3.12722 0.00001 -0.00013 0.00046 0.00033 3.12755 D71 -3.13728 -0.00002 -0.00016 -0.00049 -0.00064 -3.13793 D72 -0.00441 -0.00000 -0.00012 0.00006 -0.00006 -0.00447 D73 -3.12938 -0.00001 0.00021 -0.00067 -0.00046 -3.12984 D74 0.01887 -0.00001 0.00026 -0.00069 -0.00043 0.01843 D75 0.00248 -0.00000 0.00021 -0.00029 -0.00008 0.00240 D76 -3.13246 -0.00000 0.00026 -0.00031 -0.00005 -3.13252 D77 3.13594 0.00002 0.00000 0.00068 0.00068 3.13662 D78 -0.00300 0.00002 -0.00001 0.00053 0.00052 -0.00248 D79 0.00289 0.00000 -0.00003 0.00014 0.00011 0.00300 D80 -3.13604 -0.00000 -0.00004 -0.00001 -0.00005 -3.13610 D81 0.00078 0.00000 -0.00014 0.00031 0.00017 0.00095 D82 -3.14089 -0.00000 -0.00000 -0.00011 -0.00011 -3.14100 D83 3.13559 0.00001 -0.00019 0.00032 0.00013 3.13572 D84 -0.00609 0.00000 -0.00005 -0.00009 -0.00014 -0.00623 D85 0.00347 -0.00001 0.00052 -0.00099 -0.00047 0.00299 D86 -3.12490 -0.00001 0.00029 -0.00070 -0.00042 -3.12531 D87 3.12930 0.00000 0.00020 -0.00004 0.00016 3.12946 D88 0.00094 0.00000 -0.00004 0.00025 0.00021 0.00115 D89 -2.95726 -0.00001 -0.00020 -0.00083 -0.00103 -2.95829 D90 0.18629 -0.00000 -0.00038 -0.00026 -0.00064 0.18565 D91 0.20068 -0.00002 0.00013 -0.00182 -0.00169 0.19899 D92 -2.93896 -0.00002 -0.00005 -0.00124 -0.00129 -2.94025 D93 -3.14112 0.00000 -0.00009 0.00030 0.00021 -3.14091 D94 0.00068 0.00000 0.00011 -0.00013 -0.00002 0.00066 D95 -0.00220 0.00001 -0.00008 0.00045 0.00037 -0.00183 D96 3.13960 0.00001 0.00012 0.00002 0.00014 3.13974 D97 3.13936 -0.00001 0.00017 -0.00052 -0.00035 3.13902 D98 -0.00244 -0.00000 -0.00003 -0.00008 -0.00011 -0.00255 D99 -0.00215 -0.00000 0.00004 -0.00011 -0.00007 -0.00223 D100 3.13923 0.00000 -0.00016 0.00032 0.00016 3.13939 D101 -3.13092 0.00000 -0.00017 0.00041 0.00024 -3.13069 D102 0.02412 0.00000 -0.00016 0.00041 0.00025 0.02437 D103 0.00872 -0.00000 0.00001 -0.00016 -0.00015 0.00857 D104 -3.11942 -0.00000 0.00002 -0.00016 -0.00014 -3.11956 D105 3.13271 -0.00000 0.00017 -0.00044 -0.00027 3.13243 D106 -0.00533 -0.00000 0.00015 -0.00045 -0.00030 -0.00562 D107 -0.00698 0.00000 -0.00001 0.00011 0.00011 -0.00688 D108 3.13817 0.00000 -0.00002 0.00011 0.00008 3.13825 D109 -0.00459 0.00000 -0.00002 0.00014 0.00012 -0.00448 D110 -3.13945 -0.00000 0.00003 -0.00004 -0.00000 -3.13946 D111 3.12373 0.00000 -0.00003 0.00013 0.00010 3.12383 D112 -0.01113 0.00000 0.00002 -0.00004 -0.00002 -0.01115 D113 0.00115 -0.00000 0.00002 -0.00004 -0.00002 0.00113 D114 -3.13825 0.00000 -0.00004 0.00007 0.00002 -3.13823 D115 3.13913 -0.00000 0.00003 -0.00003 -0.00000 3.13913 D116 -0.00027 0.00000 -0.00003 0.00007 0.00005 -0.00023 D117 -0.00138 -0.00000 0.00003 -0.00006 -0.00003 -0.00141 D118 -3.14002 -0.00000 0.00010 -0.00021 -0.00011 -3.14013 D119 3.13352 0.00000 -0.00002 0.00011 0.00009 3.13361 D120 -0.00512 0.00000 0.00005 -0.00004 0.00001 -0.00511 D121 0.00309 -0.00000 -0.00003 0.00001 -0.00002 0.00307 D122 -3.14146 0.00000 -0.00010 0.00016 0.00006 -3.14140 D123 -3.14068 -0.00000 0.00003 -0.00009 -0.00006 -3.14074 D124 -0.00204 0.00000 -0.00004 0.00006 0.00001 -0.00202 Item Value Threshold Converged? Maximum Force 0.000220 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.015368 0.000006 NO RMS Displacement 0.004021 0.000004 NO Predicted change in Energy=-1.328352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.756811 -1.646754 2.624873 2 9 0 -3.556971 -0.997868 1.759262 3 9 0 -6.958456 -0.900175 -1.462651 4 8 0 -0.770975 0.264359 -1.214921 5 7 0 -2.125531 1.985827 0.755254 6 7 0 1.553448 -1.073142 0.258141 7 7 0 -1.844636 2.694379 -0.359979 8 7 0 -3.714626 3.484426 0.622926 9 7 0 8.604554 0.952312 -1.734945 10 6 0 -1.495583 -0.220366 -0.108499 11 6 0 -0.875211 -1.588169 0.300501 12 6 0 -1.369554 0.792666 1.057466 13 6 0 -2.971725 -0.418864 -0.465544 14 6 0 -0.803688 -2.541941 -0.893287 15 6 0 0.486302 -1.414032 0.911954 16 6 0 -3.932478 -0.792369 0.474595 17 6 0 -3.421283 -0.217442 -1.771556 18 6 0 2.651929 -0.969960 1.079720 19 6 0 -5.274251 -0.960470 0.171701 20 6 0 -4.757544 -0.375517 -2.127695 21 6 0 -3.247698 2.458744 1.317101 22 6 0 2.406945 -1.244053 2.402890 23 6 0 -5.663982 -0.744614 -1.143639 24 6 0 3.938365 -0.572812 0.495241 25 6 0 -2.826113 3.581807 -0.393424 26 6 0 5.136522 -0.656275 1.221085 27 6 0 3.974931 -0.093754 -0.823331 28 6 0 6.338288 -0.263675 0.653579 29 6 0 5.171513 0.300035 -1.402281 30 6 0 6.360895 0.218327 -0.663988 31 6 0 7.597775 0.622652 -1.254142 32 1 0 -1.536087 -2.011988 1.063811 33 1 0 -0.317207 1.059977 1.178783 34 1 0 -1.747129 0.385904 1.994264 35 1 0 -0.131826 -2.141455 -1.653806 36 1 0 -1.794486 -2.677672 -1.334929 37 1 0 -0.428963 -3.518042 -0.574357 38 1 0 -0.979306 1.215471 -1.290081 39 1 0 -2.690436 0.065072 -2.521171 40 1 0 -5.987139 -1.246940 0.936166 41 1 0 -5.097187 -0.217234 -3.145488 42 1 0 -3.672812 2.036353 2.216537 43 1 0 3.089712 -1.220291 3.240840 44 1 0 -2.892364 4.324337 -1.176508 45 1 0 5.136118 -1.042820 2.235332 46 1 0 3.047632 -0.033306 -1.383034 47 1 0 7.261787 -0.332505 1.219422 48 1 0 5.193317 0.672677 -2.421407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.447364 0.000000 3 F 8.763023 4.686189 0.000000 4 O 4.553076 4.266234 6.300986 0.000000 5 N 4.999902 3.458249 6.050230 2.946161 0.000000 6 N 2.562241 5.326858 8.685825 3.059701 4.810333 7 N 5.875568 4.588677 6.347271 2.790819 1.350812 8 N 7.094403 4.626778 5.839246 4.734088 2.188272 9 N 9.346134 12.802943 15.675239 9.415107 11.063632 10 C 3.818270 2.888314 5.669113 1.408611 2.451570 11 C 2.840710 3.109385 6.370864 2.395669 3.813601 12 C 3.595687 2.912614 6.360230 2.408557 1.444461 13 C 4.996036 2.372239 4.137621 2.423150 2.826470 14 C 3.951451 4.123195 6.395368 2.824861 4.996563 15 C 1.749693 4.152009 7.831169 2.986861 4.290136 16 C 5.229063 1.354106 3.594592 3.737142 3.325989 17 C 6.231211 3.618584 3.615680 2.750655 3.594182 18 C 2.537129 6.246039 9.941228 4.301767 5.627263 19 C 6.546965 2.338974 2.347613 4.868513 4.351510 20 C 7.389929 4.115474 2.358297 4.139484 4.562328 21 C 5.882302 3.498474 5.725302 4.166607 1.341112 22 C 1.713005 6.003595 10.137623 5.046092 5.804323 23 C 7.499474 3.595896 1.342249 4.996460 4.856103 24 C 3.976302 7.613047 11.076155 5.079704 6.586735 25 C 7.020350 5.112888 6.189319 3.987970 2.087445 26 C 4.704630 8.716831 12.391546 6.456022 7.741777 27 C 4.965704 8.013536 10.981712 4.775481 6.635678 28 C 6.078799 9.983874 13.479131 7.369650 8.758244 29 C 6.284708 9.373705 12.189352 5.945549 7.793825 30 C 6.760244 10.281796 13.390071 7.153266 8.783947 31 C 8.185094 11.667693 14.637156 8.376509 10.021906 32 H 2.797801 2.365600 6.084507 3.310554 4.052799 33 H 3.251321 3.881720 7.411178 2.562954 2.075237 34 H 3.286195 2.290323 6.384527 3.356563 2.058662 35 H 4.397896 4.968746 6.941195 2.527661 5.178116 36 H 4.822026 3.937272 5.462819 3.117295 5.121200 37 H 3.891381 4.645588 7.090597 3.851475 5.910904 38 H 5.151049 4.565273 6.344759 0.976558 2.467930 39 H 6.426167 4.494755 4.502017 2.330308 3.839711 40 H 6.963651 2.577836 2.611135 5.841195 5.039398 41 H 8.343254 5.199829 2.600513 4.761841 5.375873 42 H 5.775255 3.070670 5.740651 4.830686 2.128845 43 H 2.450248 6.813438 11.099143 6.079712 6.607275 44 H 7.963724 6.114434 6.626500 4.580959 3.128636 45 H 4.437884 8.706232 12.648089 6.964677 8.005928 46 H 4.890235 7.377342 10.043883 3.833879 5.950697 47 H 6.783602 10.852633 14.482094 8.414721 9.680488 48 H 7.108256 9.840542 12.290593 6.098780 8.085857 6 7 8 9 10 6 N 0.000000 7 N 5.111092 0.000000 8 N 6.975465 2.255469 0.000000 9 N 7.602167 10.682270 12.795833 0.000000 10 C 3.187200 2.946323 4.380025 10.297245 0.000000 11 C 2.483029 4.440297 5.822152 10.023124 1.556608 12 C 3.558666 2.418959 3.596354 10.358854 1.549707 13 C 4.629146 3.312665 4.119750 11.726113 1.531626 14 C 3.006534 5.365355 6.862183 10.071405 2.546433 15 C 1.297104 4.891842 6.459584 8.860681 2.528642 16 C 5.497369 4.148856 4.284908 12.849246 2.570144 17 C 5.440574 3.599592 4.418532 12.082649 2.544422 18 C 1.375608 5.976556 7.783524 6.859388 4.378997 19 C 6.829176 5.040125 4.732139 14.139139 3.860647 20 C 6.782884 4.586296 4.853118 13.433653 3.839480 21 C 6.053645 2.199251 1.323603 12.331269 3.504265 22 C 2.314653 6.420330 7.937280 7.768916 4.752340 23 C 7.359634 5.198865 4.980514 14.381248 4.326880 24 C 2.448341 6.696943 8.662895 5.391942 5.478733 25 C 6.424457 1.323610 1.353479 11.805679 4.038317 26 C 3.733558 7.903367 9.790098 4.832484 6.778100 27 C 2.827077 6.469601 8.603739 4.833084 5.518473 28 C 4.868912 8.760002 10.728946 3.509933 7.870971 29 C 4.211058 7.486363 9.654288 3.510256 6.811378 30 C 5.062584 8.576362 10.669567 2.592236 7.888299 31 C 6.457291 9.708281 11.818780 1.163378 9.203931 32 H 3.328027 4.926689 5.928826 10.929442 2.141462 33 H 2.982806 2.715161 4.210628 9.386118 2.164473 34 H 4.004591 3.298640 3.918221 11.017493 2.202828 35 H 2.763509 5.290840 7.047730 9.268350 2.817514 36 H 4.039932 5.460034 6.744746 11.021652 2.762576 37 H 3.255848 6.375285 7.827109 10.145711 3.497052 38 H 3.748278 1.949629 4.036054 9.597787 1.929846 39 H 5.199102 3.507047 4.756711 11.357030 2.707422 40 H 7.573003 5.862961 5.258162 14.996300 4.724325 41 H 7.519855 5.178381 5.460285 13.823718 4.711142 42 H 6.388902 3.227021 2.153662 12.943070 3.903703 43 H 3.358311 7.255227 8.676799 7.738999 5.765662 44 H 7.138365 2.102669 2.149308 11.994229 4.872983 45 H 4.092155 8.332660 10.071320 5.636816 7.081627 46 H 2.450979 5.693961 7.882033 5.654614 4.722313 47 H 5.835900 9.725403 11.636426 3.490281 8.858187 48 H 4.845257 7.607204 9.824732 3.490839 7.133615 11 12 13 14 15 11 C 0.000000 12 C 2.546713 0.000000 13 C 2.519816 2.520777 0.000000 14 C 1.529681 3.904516 3.064442 0.000000 15 C 1.502636 2.887021 3.853026 2.489005 0.000000 16 C 3.163935 3.069308 1.395139 3.836851 4.483677 17 C 3.557358 3.637757 1.395830 3.609217 4.888995 18 C 3.664708 4.390862 5.858074 4.278454 2.217045 19 C 4.445464 4.370895 2.449703 4.860162 5.825604 20 C 4.737000 4.794619 2.440035 4.674412 6.149463 21 C 4.799966 2.524015 3.396264 5.988810 5.394932 22 C 3.912928 4.496702 6.151337 4.780948 2.437346 23 C 5.072421 5.064603 2.795384 5.188016 6.519169 24 C 4.923351 5.509504 6.978263 5.319074 3.577435 25 C 5.569219 3.464961 4.003969 6.468411 6.134697 26 C 6.152791 6.667475 8.285213 6.581216 4.721685 27 C 5.198091 5.734689 6.963457 5.369704 4.113986 28 C 7.342583 7.790367 9.378319 7.654484 5.969575 29 C 6.559547 7.005612 8.228403 6.636184 5.499537 30 C 7.520299 7.940598 9.356451 7.681335 6.297542 31 C 8.893601 9.262042 10.649928 8.984957 7.707990 32 H 1.094998 2.809601 2.634013 2.155803 2.114396 33 H 2.845246 1.092523 3.455032 4.183772 2.614870 34 H 2.743362 1.088857 2.863205 4.219040 3.065840 35 H 2.162883 4.182347 3.527649 1.090952 2.737581 36 H 2.169497 4.236434 2.691457 1.093229 3.441985 37 H 2.165393 4.704228 4.010285 1.093119 2.733805 38 H 3.225087 2.417030 2.705669 3.782384 3.729779 39 H 3.740331 3.883396 2.130474 3.606430 4.905686 40 H 5.162588 5.049435 3.426838 5.647307 6.475642 41 H 5.619554 5.707886 3.426418 5.376877 7.005034 42 H 4.963358 2.862726 3.703130 6.234071 5.559255 43 H 4.949903 5.357627 7.149866 5.830637 3.498427 44 H 6.419361 4.447729 4.796845 7.182517 6.978963 45 H 6.338538 6.861498 8.568616 6.878730 4.848703 46 H 4.543191 5.113688 6.101074 4.622312 3.705912 47 H 8.284433 8.705876 10.371660 8.625371 6.868146 48 H 7.024760 7.428878 8.466687 6.973737 6.133649 16 17 18 19 20 16 C 0.000000 17 C 2.374248 0.000000 18 C 6.614539 6.751293 0.000000 19 C 1.385770 2.786006 7.978027 0.000000 20 C 2.761596 1.391911 8.095750 2.428246 0.000000 21 C 3.427604 4.090465 6.827735 4.136409 4.709488 22 C 6.641583 7.242111 1.373290 8.003711 8.521177 23 C 2.370457 2.387863 8.610951 1.388742 1.387886 24 C 7.873932 7.709025 1.467740 9.226443 9.085018 25 C 4.594661 4.085066 7.273079 5.190859 4.732708 26 C 9.100688 9.076591 2.508303 10.467948 10.449196 27 C 8.043618 7.457775 2.477837 9.342840 8.833848 28 C 10.285922 10.056473 3.777523 11.643402 11.439645 29 C 9.359416 8.616281 3.757861 10.638622 9.978415 30 C 10.405354 9.854319 4.267197 11.724528 11.230083 31 C 11.744682 11.063142 5.696027 13.047159 12.426316 32 H 2.752696 3.848852 4.315734 3.984397 4.820947 33 H 4.122772 4.468958 3.598087 5.446899 5.719268 34 H 2.910922 4.165119 4.693236 4.192261 5.160708 35 H 4.560161 3.812638 4.073556 5.583165 4.973969 36 H 3.376352 2.981584 5.340170 4.162629 3.835116 37 H 4.561163 4.613158 4.326730 5.529430 5.570003 38 H 3.983306 2.871987 4.855712 5.031707 4.184246 39 H 3.354472 1.084377 6.525226 3.870322 2.149855 40 H 2.154371 3.869786 8.644699 1.083827 3.414458 41 H 3.846079 2.167105 8.858204 3.404041 1.084580 42 H 3.332185 4.587783 7.094549 3.965716 5.085873 43 H 7.559522 8.277854 2.219180 8.913080 9.545377 44 H 5.476189 4.611030 7.991204 5.951490 5.145121 45 H 9.241340 9.485016 2.740793 10.613254 10.833552 46 H 7.262843 6.483187 2.664406 8.516488 7.848082 47 H 11.228437 11.094465 4.655819 12.595408 12.476752 48 H 9.685728 8.684812 4.627613 10.906941 10.010226 21 22 23 24 25 21 C 0.000000 22 C 6.845774 0.000000 23 C 4.706928 8.829902 0.000000 24 C 7.842531 2.536718 9.742715 0.000000 25 C 2.089234 7.648084 5.228215 7.988037 0.000000 26 C 8.944703 3.031953 11.056700 1.403352 9.163598 27 C 7.953808 3.766998 9.666170 1.403376 7.742659 28 C 9.987140 4.413241 12.145607 2.424926 9.993508 29 C 9.107040 4.950391 10.888808 2.425511 8.703439 30 C 10.063262 5.213254 12.072902 2.799708 9.787099 31 C 11.296319 6.618398 13.332510 4.228564 10.869907 32 H 4.793872 4.234426 4.849596 5.688948 5.922688 33 H 3.250147 3.772002 6.102310 4.609026 3.889225 34 H 2.647060 4.481078 5.144535 5.957436 4.132682 35 H 6.300537 4.869032 5.728540 4.862664 6.450074 36 H 5.960525 5.803325 4.329700 6.375385 6.413405 37 H 6.873489 4.698660 5.951589 5.375126 7.495793 38 H 3.672700 5.581576 5.080311 5.528908 3.132768 39 H 4.557690 7.207182 3.375671 7.310721 4.112559 40 H 4.624039 8.521263 2.163874 9.958137 5.922558 41 H 5.522333 9.388869 2.146342 9.747951 5.211942 42 H 1.080797 6.910806 4.794718 8.228039 3.149163 43 H 7.576202 1.081154 9.801891 2.945803 8.441860 44 H 3.134451 8.479489 5.777301 8.569462 1.081185 45 H 9.131948 2.741707 11.320271 2.164126 9.575733 46 H 7.289185 4.026116 8.743882 2.147647 6.967729 47 H 10.874276 5.079469 13.146459 3.409885 10.940239 48 H 9.403043 5.891653 11.023717 3.410716 8.768524 26 27 28 29 30 26 C 0.000000 27 C 2.417718 0.000000 28 C 1.385799 2.792059 0.000000 29 C 2.792454 1.386384 2.430163 0.000000 30 C 2.411953 2.411557 1.403147 1.402277 0.000000 31 C 3.717549 3.718042 2.451792 2.452096 1.428857 32 H 6.810757 6.132882 8.076551 7.511256 8.385816 33 H 5.717558 4.874629 6.806138 6.112729 6.978626 34 H 7.004898 6.396161 8.221518 7.707885 8.534309 35 H 6.182738 4.663499 7.121268 5.843761 6.978806 36 H 7.658860 6.342282 8.713413 7.576043 8.680277 37 H 6.510603 5.584087 7.608839 6.828507 7.750527 38 H 6.871153 5.145522 7.714459 6.219582 7.434032 39 H 8.705521 6.880044 9.576271 7.944644 9.241169 40 H 11.142975 10.181773 12.367814 11.505520 12.537202 41 H 11.135013 9.365414 12.050111 10.428449 11.731803 42 H 9.265287 8.500949 10.390144 9.712504 10.596127 43 H 2.930351 4.309313 4.261723 5.310730 5.293198 44 H 9.747716 8.173372 10.469194 9.015104 10.136311 45 H 1.085410 3.406539 2.134063 3.877724 3.390668 46 H 3.396025 1.084806 3.876762 2.149967 3.399714 47 H 2.149786 3.877275 1.085249 3.412136 2.159226 48 H 3.877769 2.150751 3.412221 1.085337 2.158284 31 32 33 34 35 31 C 0.000000 32 H 9.784767 0.000000 33 H 8.292003 3.306941 0.000000 34 H 9.896233 2.580730 1.778781 0.000000 35 H 8.218683 3.061723 4.278679 4.722833 0.000000 36 H 9.955563 2.502770 4.740372 4.524518 1.775851 37 H 9.057372 2.485461 4.903494 4.855529 1.774400 38 H 8.597619 4.033275 2.560829 3.473421 3.481303 39 H 10.380922 4.301022 4.506852 4.624058 3.488204 40 H 13.886782 4.518125 6.126080 4.665130 6.464734 41 H 12.862529 5.798342 6.571057 6.164715 5.530149 42 H 11.877302 4.720533 3.645590 2.545907 6.706132 43 H 6.627513 5.173418 4.588986 5.246793 5.931644 44 H 11.124366 6.856203 4.778585 5.184266 7.046619 45 H 4.583665 6.843251 5.939428 7.034092 6.639551 46 H 4.598989 5.559920 4.368102 5.879763 3.824469 47 H 2.672776 8.958095 7.705959 9.070670 8.135923 48 H 2.673280 8.039842 6.593728 8.231050 6.071714 36 37 38 39 40 36 H 0.000000 37 H 1.774639 0.000000 38 H 3.977826 4.818847 0.000000 39 H 3.119702 4.662944 2.401451 0.000000 40 H 4.978273 6.191357 6.008164 4.954069 0.000000 41 H 4.498857 6.268841 4.738367 2.502383 4.302581 42 H 6.193792 7.011630 4.497243 5.224642 4.216097 43 H 6.849599 5.675955 6.558894 8.262145 9.364905 44 H 7.089328 8.242199 3.652087 4.471044 6.714175 45 H 7.965726 6.707549 7.411264 9.225329 11.200730 46 H 5.517345 4.988392 4.217145 5.850680 9.406310 47 H 9.697453 8.515452 8.752682 10.639400 13.283465 48 H 7.825259 7.251467 6.298873 7.907762 11.830504 41 42 43 44 45 41 H 0.000000 42 H 5.988222 0.000000 43 H 10.431521 7.575398 0.000000 44 H 5.418855 4.166140 9.275834 0.000000 45 H 11.591176 9.331608 2.286989 10.242244 0.000000 46 H 8.335356 7.899669 4.773983 7.369889 4.298077 47 H 13.107630 11.232594 4.720222 11.425123 2.460708 48 H 10.354261 10.098435 6.330049 8.958942 4.963006 46 47 48 46 H 0.000000 47 H 4.961995 0.000000 48 H 2.486081 4.306343 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2867218 0.0629496 0.0602447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.1819723580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3112.1276644004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000286 -0.000243 0.000581 Rot= 1.000000 0.000042 -0.000014 0.000023 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41247792. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1301 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 947. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024501 A.U. after 8 cycles NFock= 8 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 0.000010548 0.000018023 -0.000004735 2 9 -0.000053844 0.000003700 -0.000002262 3 9 -0.000007897 -0.000004553 -0.000000778 4 8 0.000060660 0.000024702 0.000020238 5 7 -0.000023378 0.000043966 -0.000117855 6 7 -0.000013190 0.000062635 -0.000035314 7 7 0.000086996 -0.000044439 -0.000029016 8 7 -0.000082294 0.000051037 0.000044946 9 7 0.000045962 0.000008194 0.000008147 10 6 -0.000012119 0.000008144 0.000017842 11 6 0.000002290 -0.000043677 0.000018461 12 6 0.000040716 0.000047055 0.000019056 13 6 0.000000111 -0.000015929 -0.000052690 14 6 -0.000001584 0.000000914 -0.000011119 15 6 -0.000017472 -0.000054842 0.000030697 16 6 -0.000047814 -0.000035630 0.000029075 17 6 -0.000007114 0.000003447 -0.000009539 18 6 0.000001311 -0.000041440 0.000004145 19 6 0.000028561 -0.000002117 0.000042413 20 6 -0.000005970 0.000007759 -0.000007518 21 6 0.000013134 0.000038168 0.000002618 22 6 -0.000001142 0.000001587 -0.000011434 23 6 0.000016536 0.000019727 -0.000009152 24 6 -0.000000692 -0.000004500 0.000020640 25 6 0.000007852 -0.000096286 0.000100148 26 6 0.000030809 -0.000007148 0.000039830 27 6 0.000022639 0.000019869 -0.000071703 28 6 0.000012738 -0.000019104 0.000047940 29 6 -0.000025924 0.000010418 -0.000046499 30 6 0.000022036 0.000004711 0.000009407 31 6 -0.000103019 -0.000014505 -0.000026294 32 1 0.000053411 0.000000041 -0.000029203 33 1 -0.000011649 0.000014365 0.000022802 34 1 0.000002994 0.000006901 -0.000023562 35 1 -0.000002668 -0.000012115 -0.000011724 36 1 0.000002878 0.000009227 0.000005828 37 1 -0.000009828 0.000010890 0.000004128 38 1 -0.000033167 -0.000017334 0.000027989 39 1 -0.000015150 -0.000002525 -0.000005751 40 1 -0.000008574 -0.000003471 0.000005773 41 1 -0.000001530 0.000002514 -0.000009279 42 1 0.000001562 0.000009198 -0.000009372 43 1 0.000001745 -0.000007257 0.000008032 44 1 0.000004425 -0.000015474 0.000009286 45 1 0.000008576 0.000010582 -0.000012579 46 1 0.000025814 0.000008284 -0.000003861 47 1 -0.000005113 -0.000006833 0.000012334 48 1 -0.000013174 0.000003121 -0.000010535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117855 RMS 0.000030843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108007 RMS 0.000025933 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= -6.65D-07 DEPred=-1.33D-06 R= 5.01D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 5.0454D-01 4.1627D-02 Trust test= 5.01D-01 RLast= 1.39D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00358 0.00453 0.00584 0.00656 0.00903 Eigenvalues --- 0.00991 0.01179 0.01310 0.01502 0.01679 Eigenvalues --- 0.01695 0.01731 0.01774 0.01789 0.01934 Eigenvalues --- 0.01995 0.02060 0.02062 0.02124 0.02131 Eigenvalues --- 0.02166 0.02168 0.02172 0.02187 0.02191 Eigenvalues --- 0.02199 0.02203 0.02220 0.02224 0.02241 Eigenvalues --- 0.02248 0.02260 0.02414 0.02442 0.02507 Eigenvalues --- 0.02545 0.02592 0.02687 0.03973 0.04877 Eigenvalues --- 0.05060 0.05466 0.05628 0.05675 0.05740 Eigenvalues --- 0.05960 0.06412 0.07385 0.09121 0.12684 Eigenvalues --- 0.14072 0.15857 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16019 0.16068 0.16171 0.16860 Eigenvalues --- 0.17164 0.18699 0.19837 0.21856 0.22244 Eigenvalues --- 0.22491 0.22683 0.23300 0.23596 0.23878 Eigenvalues --- 0.24125 0.24459 0.24531 0.24900 0.24986 Eigenvalues --- 0.24999 0.25000 0.25108 0.25295 0.27196 Eigenvalues --- 0.27469 0.27668 0.28673 0.29287 0.29462 Eigenvalues --- 0.29976 0.32211 0.32812 0.34176 0.34410 Eigenvalues --- 0.34452 0.34494 0.34613 0.34796 0.35246 Eigenvalues --- 0.35329 0.35345 0.35389 0.35436 0.35488 Eigenvalues --- 0.35561 0.35766 0.35880 0.35892 0.36049 Eigenvalues --- 0.36720 0.39323 0.41135 0.41559 0.42210 Eigenvalues --- 0.42830 0.42913 0.44634 0.45263 0.46138 Eigenvalues --- 0.46438 0.46648 0.47320 0.47372 0.47617 Eigenvalues --- 0.47695 0.47973 0.48963 0.50351 0.51994 Eigenvalues --- 0.52625 0.52967 0.55139 0.56151 0.60162 Eigenvalues --- 0.62223 0.65242 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.14057424D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17876 0.27256 -0.12115 -0.23676 -0.03061 RFO-DIIS coefs: -0.02279 -0.04001 Iteration 1 RMS(Cart)= 0.00354178 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000426 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30644 -0.00001 -0.00028 0.00015 -0.00013 3.30631 R2 3.23711 -0.00001 -0.00002 0.00003 0.00001 3.23712 R3 2.55889 -0.00002 -0.00013 0.00007 -0.00006 2.55883 R4 2.53648 0.00001 0.00017 -0.00013 0.00005 2.53653 R5 2.66189 -0.00002 0.00014 -0.00013 0.00001 2.66190 R6 1.84543 -0.00001 0.00005 -0.00003 0.00002 1.84544 R7 2.55266 -0.00008 -0.00001 -0.00003 -0.00004 2.55263 R8 2.72964 -0.00001 0.00018 -0.00016 0.00001 2.72965 R9 2.53433 0.00004 -0.00012 0.00010 -0.00002 2.53432 R10 2.45117 0.00004 0.00009 -0.00004 0.00005 2.45122 R11 2.59952 0.00002 -0.00012 0.00010 -0.00002 2.59950 R12 2.50126 0.00001 0.00002 -0.00001 0.00001 2.50127 R13 2.50125 -0.00004 0.00007 -0.00008 -0.00001 2.50124 R14 2.55771 0.00002 -0.00010 0.00007 -0.00002 2.55768 R15 2.19847 0.00004 -0.00003 0.00003 -0.00000 2.19846 R16 2.94156 0.00005 -0.00038 0.00039 0.00000 2.94157 R17 2.92852 0.00004 -0.00005 0.00005 0.00000 2.92852 R18 2.89435 0.00011 -0.00029 0.00045 0.00016 2.89451 R19 2.89068 0.00000 -0.00011 0.00015 0.00004 2.89072 R20 2.83957 -0.00000 0.00007 -0.00003 0.00004 2.83961 R21 2.06925 -0.00005 0.00011 -0.00015 -0.00004 2.06921 R22 2.06457 -0.00001 -0.00000 -0.00000 -0.00000 2.06457 R23 2.05764 -0.00002 0.00006 -0.00009 -0.00003 2.05761 R24 2.63643 0.00010 -0.00001 0.00018 0.00016 2.63660 R25 2.63774 0.00004 -0.00019 0.00017 -0.00002 2.63772 R26 2.06160 0.00000 -0.00004 0.00002 -0.00001 2.06159 R27 2.06590 -0.00001 0.00005 -0.00007 -0.00001 2.06589 R28 2.06570 -0.00001 0.00003 -0.00004 -0.00001 2.06568 R29 2.61873 -0.00002 0.00005 -0.00008 -0.00003 2.61870 R30 2.63033 -0.00000 0.00010 -0.00007 0.00003 2.63037 R31 2.04917 -0.00001 0.00001 -0.00001 -0.00000 2.04917 R32 2.59514 0.00000 0.00006 -0.00005 0.00001 2.59515 R33 2.77363 0.00003 -0.00004 0.00010 0.00005 2.77368 R34 2.62434 0.00002 -0.00007 0.00008 0.00002 2.62436 R35 2.04814 0.00001 -0.00003 0.00004 0.00001 2.04815 R36 2.62272 -0.00001 -0.00010 0.00004 -0.00006 2.62267 R37 2.04956 0.00001 -0.00005 0.00005 0.00001 2.04957 R38 2.04241 -0.00001 0.00002 -0.00002 -0.00000 2.04241 R39 2.04309 0.00001 -0.00003 0.00004 0.00001 2.04309 R40 2.65195 0.00004 -0.00004 0.00007 0.00003 2.65198 R41 2.65200 0.00008 -0.00021 0.00028 0.00007 2.65207 R42 2.04314 -0.00002 0.00001 -0.00002 -0.00001 2.04313 R43 2.61878 -0.00003 0.00003 -0.00009 -0.00005 2.61873 R44 2.05113 -0.00001 0.00003 -0.00003 0.00000 2.05113 R45 2.61989 -0.00004 0.00011 -0.00014 -0.00003 2.61986 R46 2.04999 -0.00002 0.00005 -0.00007 -0.00002 2.04996 R47 2.65156 0.00006 -0.00011 0.00017 0.00006 2.65162 R48 2.05082 0.00000 -0.00001 0.00002 0.00001 2.05084 R49 2.64992 0.00003 -0.00008 0.00008 0.00000 2.64992 R50 2.05099 0.00001 -0.00003 0.00005 0.00002 2.05101 R51 2.70015 -0.00005 0.00011 -0.00014 -0.00003 2.70012 A1 1.56159 0.00000 0.00003 0.00001 0.00004 1.56164 A2 1.86070 -0.00008 -0.00014 -0.00013 -0.00027 1.86044 A3 2.09115 -0.00004 0.00017 -0.00014 0.00003 2.09118 A4 1.91230 0.00005 -0.00004 0.00015 0.00011 1.91241 A5 2.26731 -0.00001 -0.00008 0.00002 -0.00006 2.26726 A6 1.95588 -0.00002 -0.00004 0.00005 0.00001 1.95589 A7 1.79092 -0.00009 0.00002 -0.00017 -0.00015 1.79077 A8 1.79056 -0.00009 -0.00006 -0.00002 -0.00007 1.79048 A9 1.87942 -0.00001 -0.00027 -0.00003 -0.00030 1.87912 A10 1.90095 -0.00005 0.00014 -0.00052 -0.00038 1.90058 A11 1.93614 0.00001 0.00009 -0.00010 -0.00001 1.93613 A12 1.92230 0.00004 0.00025 0.00008 0.00032 1.92262 A13 1.90866 -0.00001 -0.00001 0.00031 0.00030 1.90896 A14 1.91611 0.00002 -0.00019 0.00026 0.00007 1.91617 A15 1.94063 -0.00001 -0.00023 0.00022 -0.00001 1.94062 A16 1.94572 0.00000 0.00013 -0.00011 0.00001 1.94573 A17 1.85743 0.00002 0.00015 0.00006 0.00021 1.85764 A18 1.92566 0.00001 -0.00000 -0.00002 -0.00002 1.92563 A19 1.90806 -0.00001 -0.00012 0.00001 -0.00012 1.90795 A20 1.88394 -0.00000 0.00009 -0.00015 -0.00007 1.88388 A21 1.91770 -0.00002 0.00014 -0.00026 -0.00012 1.91759 A22 1.90206 -0.00001 0.00011 -0.00014 -0.00003 1.90204 A23 1.88294 0.00001 -0.00018 0.00014 -0.00005 1.88289 A24 1.89845 0.00002 0.00008 0.00007 0.00015 1.89860 A25 1.95509 0.00001 -0.00022 0.00018 -0.00004 1.95506 A26 1.90697 -0.00001 0.00009 -0.00001 0.00008 1.90705 A27 2.14278 0.00009 -0.00032 0.00041 0.00009 2.14287 A28 2.10577 -0.00005 0.00019 -0.00026 -0.00007 2.10570 A29 2.03459 -0.00004 0.00013 -0.00015 -0.00002 2.03457 A30 1.92191 0.00003 -0.00003 0.00011 0.00008 1.92199 A31 1.92870 -0.00002 -0.00005 0.00001 -0.00004 1.92866 A32 1.92314 -0.00001 0.00007 -0.00009 -0.00002 1.92312 A33 1.89875 -0.00001 -0.00001 0.00001 -0.00000 1.89875 A34 1.89661 -0.00000 -0.00002 0.00001 -0.00001 1.89660 A35 1.89408 0.00001 0.00004 -0.00005 -0.00001 1.89407 A36 1.98365 0.00001 0.00005 -0.00006 -0.00001 1.98363 A37 2.12121 0.00002 0.00008 0.00006 0.00014 2.12134 A38 2.17827 -0.00002 -0.00013 0.00001 -0.00012 2.17815 A39 2.08171 0.00006 -0.00012 0.00026 0.00014 2.08185 A40 2.04594 -0.00006 0.00021 -0.00031 -0.00010 2.04583 A41 2.15551 -0.00000 -0.00009 0.00005 -0.00005 2.15547 A42 2.13200 0.00002 -0.00006 0.00010 0.00004 2.13204 A43 2.05706 0.00000 0.00014 -0.00010 0.00004 2.05711 A44 2.09410 -0.00003 -0.00008 -0.00000 -0.00008 2.09402 A45 2.00207 -0.00000 0.00001 -0.00002 -0.00000 2.00206 A46 2.07415 0.00004 -0.00009 0.00016 0.00007 2.07422 A47 2.20688 -0.00004 0.00008 -0.00015 -0.00007 2.20681 A48 2.04867 0.00001 -0.00002 0.00004 0.00002 2.04869 A49 2.11153 0.00000 -0.00003 0.00003 0.00000 2.11153 A50 2.12299 -0.00001 0.00005 -0.00008 -0.00002 2.12297 A51 2.06665 -0.00000 -0.00003 -0.00001 -0.00004 2.06661 A52 2.12254 -0.00000 -0.00006 0.00005 -0.00001 2.12253 A53 2.09400 0.00001 0.00009 -0.00004 0.00005 2.09405 A54 1.92700 0.00002 0.00007 -0.00009 -0.00002 1.92698 A55 2.14117 -0.00000 0.00014 -0.00002 0.00011 2.14129 A56 2.21498 -0.00002 -0.00020 0.00011 -0.00009 2.21489 A57 1.92157 0.00001 -0.00005 0.00002 -0.00004 1.92153 A58 2.10955 -0.00001 -0.00006 0.00004 -0.00002 2.10953 A59 2.25199 0.00000 0.00011 -0.00005 0.00006 2.25205 A60 2.06888 -0.00001 -0.00007 0.00002 -0.00004 2.06883 A61 2.08537 -0.00001 -0.00001 0.00000 -0.00000 2.08537 A62 2.12893 0.00001 0.00007 -0.00003 0.00005 2.12898 A63 2.12499 -0.00004 0.00017 -0.00024 -0.00007 2.12492 A64 2.08215 0.00003 -0.00006 0.00013 0.00007 2.08222 A65 2.07604 0.00001 -0.00011 0.00011 -0.00000 2.07604 A66 2.00376 0.00011 0.00002 0.00012 0.00013 2.00390 A67 2.12256 -0.00006 0.00002 -0.00012 -0.00010 2.12247 A68 2.15683 -0.00005 -0.00004 0.00001 -0.00004 2.15680 A69 2.10801 -0.00001 0.00006 -0.00007 -0.00001 2.10800 A70 2.09922 0.00001 -0.00001 0.00006 0.00004 2.09926 A71 2.07588 -0.00000 -0.00005 0.00002 -0.00003 2.07585 A72 2.10809 0.00000 0.00004 -0.00003 0.00001 2.10810 A73 2.07318 0.00002 -0.00002 0.00007 0.00005 2.07323 A74 2.10191 -0.00002 -0.00002 -0.00004 -0.00006 2.10185 A75 2.08959 -0.00002 0.00008 -0.00008 -0.00000 2.08958 A76 2.10187 -0.00001 0.00001 -0.00005 -0.00004 2.10183 A77 2.09171 0.00003 -0.00009 0.00014 0.00005 2.09175 A78 2.08938 -0.00003 0.00010 -0.00013 -0.00003 2.08935 A79 2.10248 0.00000 -0.00002 -0.00000 -0.00003 2.10245 A80 2.09133 0.00003 -0.00008 0.00013 0.00005 2.09138 A81 2.09524 0.00004 -0.00017 0.00020 0.00003 2.09527 A82 2.09322 -0.00000 0.00011 -0.00007 0.00004 2.09326 A83 2.09471 -0.00004 0.00006 -0.00013 -0.00007 2.09465 A84 3.14202 -0.00007 0.00010 -0.00257 -0.00247 3.13955 A85 3.14120 -0.00001 0.00006 -0.00030 -0.00024 3.14096 D1 0.00541 -0.00001 -0.00011 -0.00011 -0.00022 0.00519 D2 -3.12472 -0.00001 0.00032 -0.00042 -0.00010 -3.12483 D3 -0.00450 0.00000 0.00020 -0.00014 0.00006 -0.00444 D4 3.12506 0.00001 -0.00005 0.00023 0.00019 3.12525 D5 -2.84913 -0.00002 -0.00114 0.00035 -0.00079 -2.84992 D6 -0.76479 -0.00000 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0.00009 -0.00255 D25 3.13166 0.00000 0.00006 0.00003 0.00009 3.13176 D26 0.01832 0.00000 -0.00028 0.00036 0.00008 0.01841 D27 -3.13179 -0.00000 0.00000 -0.00012 -0.00012 -3.13191 D28 -0.00967 -0.00001 0.00002 -0.00014 -0.00011 -0.00978 D29 3.13938 -0.00000 0.00019 -0.00031 -0.00012 3.13926 D30 -0.92831 -0.00003 -0.00248 -0.00024 -0.00271 -0.93102 D31 1.22849 -0.00003 -0.00255 -0.00019 -0.00274 1.22575 D32 -3.00463 -0.00002 -0.00229 -0.00040 -0.00269 -3.00733 D33 -2.99901 0.00001 -0.00262 0.00036 -0.00226 -3.00128 D34 -0.84221 0.00001 -0.00270 0.00041 -0.00229 -0.84451 D35 1.20785 0.00002 -0.00244 0.00020 -0.00224 1.20561 D36 1.17705 -0.00004 -0.00254 -0.00020 -0.00273 1.17432 D37 -2.94933 -0.00003 -0.00261 -0.00015 -0.00276 -2.95210 D38 -0.89927 -0.00003 -0.00235 -0.00036 -0.00271 -0.90199 D39 1.23925 -0.00001 -0.00046 -0.00008 -0.00054 1.23871 D40 -0.84153 0.00001 -0.00072 0.00020 -0.00052 -0.84205 D41 -2.95133 -0.00000 -0.00074 0.00004 -0.00070 -2.95203 D42 -2.98648 -0.00003 -0.00056 -0.00037 -0.00094 -2.98742 D43 1.21592 -0.00001 -0.00082 -0.00010 -0.00092 1.21500 D44 -0.89388 -0.00002 -0.00084 -0.00025 -0.00109 -0.89497 D45 -0.88383 -0.00000 -0.00054 0.00022 -0.00032 -0.88416 D46 -2.96461 0.00002 -0.00080 0.00049 -0.00031 -2.96492 D47 1.20877 0.00001 -0.00082 0.00034 -0.00048 1.20829 D48 -3.05345 0.00002 0.00031 0.00020 0.00051 -3.05294 D49 0.07820 0.00001 0.00041 -0.00013 0.00029 0.07848 D50 1.15933 0.00003 0.00059 0.00010 0.00069 1.16002 D51 -1.99222 0.00003 0.00070 -0.00022 0.00047 -1.99174 D52 -0.95156 -0.00003 0.00042 -0.00035 0.00007 -0.95149 D53 2.18008 -0.00004 0.00052 -0.00067 -0.00015 2.17993 D54 1.11596 -0.00000 -0.00022 0.00022 0.00000 1.11596 D55 -0.98218 -0.00001 -0.00015 0.00013 -0.00002 -0.98220 D56 -3.07529 0.00000 -0.00021 0.00024 0.00003 -3.07527 D57 -1.05224 0.00000 -0.00022 0.00023 0.00001 -1.05223 D58 3.13281 -0.00000 -0.00015 0.00013 -0.00001 3.13279 D59 1.03969 0.00001 -0.00021 0.00024 0.00003 1.03972 D60 -3.12150 0.00000 -0.00024 0.00042 0.00018 -3.12132 D61 1.06355 0.00000 -0.00018 0.00033 0.00016 1.06371 D62 -1.02957 0.00001 -0.00024 0.00044 0.00020 -1.02936 D63 1.88376 0.00001 -0.00109 -0.00006 -0.00116 1.88261 D64 -1.24505 0.00001 -0.00062 -0.00041 -0.00102 -1.24607 D65 -2.23415 -0.00001 -0.00130 0.00012 -0.00118 -2.23533 D66 0.92023 0.00000 -0.00083 -0.00022 -0.00105 0.91918 D67 -0.15021 -0.00001 -0.00140 0.00002 -0.00138 -0.15158 D68 3.00416 -0.00001 -0.00092 -0.00032 -0.00124 3.00292 D69 -0.00590 0.00000 -0.00021 0.00013 -0.00008 -0.00599 D70 3.12755 -0.00001 -0.00008 -0.00017 -0.00025 3.12731 D71 -3.13793 0.00001 -0.00031 0.00044 0.00013 -3.13780 D72 -0.00447 -0.00000 -0.00018 0.00014 -0.00004 -0.00450 D73 -3.12984 0.00001 0.00009 0.00011 0.00020 -3.12964 D74 0.01843 0.00001 0.00017 0.00008 0.00025 0.01869 D75 0.00240 0.00000 0.00019 -0.00019 -0.00000 0.00239 D76 -3.13252 0.00000 0.00027 -0.00022 0.00005 -3.13247 D77 3.13662 -0.00001 0.00017 -0.00030 -0.00013 3.13649 D78 -0.00248 -0.00001 0.00011 -0.00025 -0.00013 -0.00261 D79 0.00300 0.00000 0.00004 -0.00001 0.00003 0.00303 D80 -3.13610 0.00000 -0.00001 0.00004 0.00003 -3.13607 D81 0.00095 -0.00000 -0.00006 0.00011 0.00005 0.00099 D82 -3.14100 0.00000 -0.00007 0.00009 0.00002 -3.14098 D83 3.13572 0.00000 -0.00014 0.00014 -0.00001 3.13572 D84 -0.00623 0.00000 -0.00015 0.00012 -0.00003 -0.00626 D85 0.00299 0.00001 -0.00026 0.00036 0.00010 0.00310 D86 -3.12531 0.00000 0.00002 -0.00006 -0.00004 -3.12535 D87 3.12946 0.00000 0.00003 0.00011 0.00014 3.12960 D88 0.00115 -0.00000 0.00030 -0.00030 0.00000 0.00115 D89 -2.95829 -0.00001 -0.00060 -0.00067 -0.00127 -2.95957 D90 0.18565 -0.00001 -0.00066 -0.00055 -0.00121 0.18444 D91 0.19899 -0.00001 -0.00090 -0.00042 -0.00132 0.19767 D92 -2.94025 -0.00001 -0.00096 -0.00029 -0.00125 -2.94150 D93 -3.14091 -0.00000 0.00004 -0.00006 -0.00001 -3.14092 D94 0.00066 0.00000 0.00010 -0.00008 0.00002 0.00068 D95 -0.00183 -0.00000 0.00010 -0.00011 -0.00001 -0.00184 D96 3.13974 -0.00000 0.00015 -0.00013 0.00002 3.13976 D97 3.13902 0.00000 -0.00004 0.00001 -0.00002 3.13899 D98 -0.00255 -0.00000 -0.00009 0.00003 -0.00006 -0.00261 D99 -0.00223 0.00000 -0.00003 0.00003 0.00000 -0.00223 D100 3.13939 -0.00000 -0.00008 0.00005 -0.00003 3.13936 D101 -3.13069 -0.00000 -0.00010 0.00005 -0.00005 -3.13073 D102 0.02437 -0.00000 -0.00008 -0.00005 -0.00013 0.02424 D103 0.00857 -0.00000 -0.00004 -0.00007 -0.00011 0.00845 D104 -3.11956 -0.00000 -0.00002 -0.00018 -0.00020 -3.11976 D105 3.13243 0.00000 0.00008 -0.00004 0.00004 3.13248 D106 -0.00562 0.00000 0.00005 -0.00001 0.00004 -0.00559 D107 -0.00688 0.00000 0.00002 0.00008 0.00011 -0.00677 D108 3.13825 0.00000 -0.00001 0.00011 0.00010 3.13835 D109 -0.00448 0.00000 0.00002 0.00003 0.00005 -0.00443 D110 -3.13946 -0.00000 0.00002 -0.00003 -0.00001 -3.13947 D111 3.12383 0.00000 -0.00000 0.00013 0.00013 3.12396 D112 -0.01115 0.00000 -0.00000 0.00007 0.00007 -0.01108 D113 0.00113 -0.00000 0.00001 -0.00005 -0.00004 0.00109 D114 -3.13823 -0.00000 -0.00003 0.00002 -0.00001 -3.13824 D115 3.13913 -0.00000 0.00004 -0.00007 -0.00003 3.13910 D116 -0.00023 -0.00000 0.00000 -0.00001 -0.00000 -0.00023 D117 -0.00141 0.00000 0.00002 0.00001 0.00002 -0.00138 D118 -3.14013 0.00000 0.00007 -0.00007 -0.00000 -3.14013 D119 3.13361 0.00000 0.00002 0.00007 0.00009 3.13370 D120 -0.00511 0.00000 0.00007 -0.00001 0.00006 -0.00505 D121 0.00307 -0.00000 -0.00003 0.00000 -0.00003 0.00304 D122 -3.14140 0.00000 -0.00008 0.00008 -0.00000 -3.14140 D123 -3.14074 -0.00000 0.00001 -0.00007 -0.00005 -3.14080 D124 -0.00202 -0.00000 -0.00004 0.00001 -0.00003 -0.00206 Item Value Threshold Converged? Maximum Force 0.000108 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.015266 0.000006 NO RMS Displacement 0.003541 0.000004 NO Predicted change in Energy=-5.665748D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758550 -1.643860 2.626614 2 9 0 -3.560995 -0.999726 1.757886 3 9 0 -6.955941 -0.901087 -1.470730 4 8 0 -0.769639 0.266841 -1.209928 5 7 0 -2.128498 1.985722 0.758356 6 7 0 1.553781 -1.072507 0.258920 7 7 0 -1.846584 2.694154 -0.356671 8 7 0 -3.717116 3.484694 0.625015 9 7 0 8.605943 0.947745 -1.737811 10 6 0 -1.495946 -0.219630 -0.105381 11 6 0 -0.874864 -1.587272 0.303089 12 6 0 -1.372697 0.792679 1.061510 13 6 0 -2.971355 -0.418821 -0.465424 14 6 0 -0.803752 -2.540885 -0.890881 15 6 0 0.487001 -1.412767 0.913707 16 6 0 -3.933846 -0.793509 0.472593 17 6 0 -3.418461 -0.216601 -1.772144 18 6 0 2.652841 -0.968952 1.079656 19 6 0 -5.274927 -0.961923 0.166882 20 6 0 -4.753959 -0.375001 -2.131063 21 6 0 -3.250930 2.458862 1.319460 22 6 0 2.408651 -1.241764 2.403245 23 6 0 -5.662134 -0.745207 -1.149072 24 6 0 3.939095 -0.572810 0.494025 25 6 0 -2.827887 3.581758 -0.390724 26 6 0 5.137413 -0.654666 1.219813 27 6 0 3.975342 -0.096334 -0.825530 28 6 0 6.339003 -0.263137 0.651264 29 6 0 5.171756 0.296372 -1.405530 30 6 0 6.361288 0.216208 -0.667311 31 6 0 7.597970 0.619438 -1.258593 32 1 0 -1.534996 -2.011587 1.066736 33 1 0 -0.320741 1.060377 1.185311 34 1 0 -1.752238 0.385202 1.997185 35 1 0 -0.132506 -2.140148 -1.651802 36 1 0 -1.794788 -2.676881 -1.331889 37 1 0 -0.428531 -3.516895 -0.572282 38 1 0 -0.979377 1.217678 -1.284766 39 1 0 -2.686314 0.066777 -2.520157 40 1 0 -5.989235 -1.249283 0.929694 41 1 0 -5.091637 -0.216096 -3.149417 42 1 0 -3.676753 2.036709 2.218670 43 1 0 3.091952 -1.217522 3.240751 44 1 0 -2.893447 4.324241 -1.173903 45 1 0 5.137275 -1.039034 2.234887 46 1 0 3.047953 -0.037018 -1.385181 47 1 0 7.262602 -0.330716 1.217107 48 1 0 5.193274 0.666999 -2.425409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452871 0.000000 3 F 8.766602 4.686080 0.000000 4 O 4.550295 4.266588 6.300985 0.000000 5 N 4.999929 3.458902 6.050347 2.945368 0.000000 6 N 2.562189 5.330396 8.685416 3.057719 4.812627 7 N 5.874102 4.588606 6.346055 2.789213 1.350791 8 N 7.095071 4.627936 5.840994 4.733837 2.188242 9 N 9.345919 12.808080 15.673601 9.415086 11.069619 10 C 3.817718 2.888726 5.669225 1.408616 2.451477 11 C 2.840776 3.110779 6.371561 2.395418 3.813811 12 C 3.595620 2.913126 6.360322 2.408240 1.444468 13 C 4.997360 2.372389 4.137650 2.423215 2.826636 14 C 3.951988 4.122320 6.393325 2.826000 4.996509 15 C 1.749626 4.155660 7.832289 2.984971 4.291234 16 C 5.232732 1.354075 3.594598 3.737302 3.326419 17 C 6.231657 3.618661 3.615679 2.750648 3.594115 18 C 2.537108 6.250816 9.941719 4.299157 5.629789 19 C 6.551196 2.338864 2.347612 4.868582 4.351835 20 C 7.391430 4.115504 2.358291 4.139475 4.562324 21 C 5.883613 3.500027 5.727262 4.166482 1.341102 22 C 1.713011 6.009304 10.139986 5.043058 5.805863 23 C 7.502571 3.595827 1.342274 4.996444 4.856217 24 C 3.976298 7.617804 11.075642 5.077464 6.590268 25 C 7.019539 5.113117 6.188954 3.986998 2.087310 26 C 4.704470 8.721862 12.391487 6.453377 7.744549 27 C 4.965872 8.017888 10.979839 4.774359 6.640822 28 C 6.078640 9.988850 13.478330 7.367340 8.761701 29 C 6.284828 9.378059 12.186845 5.944687 7.799359 30 C 6.760212 10.286485 13.388145 7.151721 8.788639 31 C 8.185049 11.672332 14.634663 8.375176 10.026914 32 H 2.797998 2.367745 6.087577 3.310620 4.052877 33 H 3.248864 3.882153 7.411328 2.562886 2.075220 34 H 3.288971 2.290609 6.384317 3.356350 2.058623 35 H 4.398309 4.968004 6.937386 2.528791 5.178382 36 H 4.822490 3.934342 5.459874 3.119504 5.120582 37 H 3.892346 4.645229 7.089200 3.852221 5.910946 38 H 5.148561 4.565015 6.343743 0.976567 2.466722 39 H 6.425154 4.494902 4.501975 2.330315 3.839552 40 H 6.969062 2.577698 2.611091 5.841301 5.039831 41 H 8.344203 5.199862 2.600545 4.761776 5.375768 42 H 5.777968 3.073380 5.744162 4.831049 2.128899 43 H 2.450243 6.819679 11.102177 6.076492 6.608793 44 H 7.962364 6.114379 6.625407 4.579777 3.128490 45 H 4.437623 8.711428 12.648973 6.961587 8.007543 46 H 4.890583 7.381318 10.041506 3.833673 5.956666 47 H 6.783344 10.857728 14.481601 8.412162 9.683444 48 H 7.108430 9.844549 12.287137 6.098676 8.092202 6 7 8 9 10 6 N 0.000000 7 N 5.111670 0.000000 8 N 6.977425 2.255559 0.000000 9 N 7.602720 10.687040 12.801439 0.000000 10 C 3.187624 2.945544 4.380535 10.299309 0.000000 11 C 2.482992 4.439610 5.822961 10.023836 1.556610 12 C 3.561930 2.418970 3.596355 10.365014 1.549708 13 C 4.629129 3.311729 4.121000 11.726905 1.531711 14 C 3.006016 5.364561 6.862451 10.071255 2.546442 15 C 1.297128 4.891450 6.460887 8.861139 2.528675 16 C 5.498868 4.148269 4.286399 12.851622 2.570360 17 C 5.438841 3.598174 4.419858 12.080695 2.544440 18 C 1.375596 5.977140 7.785757 6.859393 4.379296 19 C 6.830224 5.039300 4.733821 14.140483 3.860806 20 C 6.781306 4.584867 4.854714 13.430983 3.839554 21 C 6.056448 2.199310 1.323599 12.337578 3.504919 22 C 2.314645 6.419939 7.938925 7.768444 4.752245 23 C 7.359280 5.197646 4.982222 14.380221 4.326968 24 C 2.448406 6.698568 8.665914 5.391906 5.479388 25 C 6.425203 1.323614 1.353468 11.810383 4.038073 26 C 3.733674 7.904183 9.792383 4.831766 6.778410 27 C 2.827173 6.473135 8.608237 4.833717 5.519856 28 C 4.869021 8.761583 10.731843 3.508979 7.871520 29 C 4.211171 7.490431 9.659221 3.511174 6.812848 30 C 5.062689 8.579387 10.673675 2.592218 7.889351 31 C 6.457379 9.711721 11.823233 1.163376 9.205067 32 H 3.327910 4.926172 5.930081 10.929858 2.141610 33 H 2.986842 2.715720 4.210298 9.393775 2.164581 34 H 4.009519 3.298605 3.917964 11.025360 2.202791 35 H 2.763020 5.290170 7.047848 9.268386 2.817583 36 H 4.039505 5.459099 6.744615 11.021702 2.762556 37 H 3.255071 6.374519 7.827551 10.144614 3.497046 38 H 3.747640 1.947663 4.035076 9.599817 1.929676 39 H 5.196117 3.505557 4.757816 11.353556 2.707425 40 H 7.574845 5.862336 5.259837 14.998724 4.724533 41 H 7.517432 5.176809 5.461821 13.819221 4.711174 42 H 6.392678 3.227093 2.153607 12.950066 3.904894 43 H 3.358320 7.254777 8.678497 7.738124 5.765517 44 H 7.138327 2.102611 2.149273 11.998113 4.872526 45 H 4.092310 8.332296 10.072539 5.635715 7.081518 46 H 2.451092 5.698564 7.887300 5.655561 4.724220 47 H 5.836010 9.726453 11.638820 3.488634 8.858526 48 H 4.845349 7.612400 9.830541 3.492552 7.135426 11 12 13 14 15 11 C 0.000000 12 C 2.547000 0.000000 13 C 2.520152 2.520906 0.000000 14 C 1.529705 3.904892 3.063115 0.000000 15 C 1.502659 2.888653 3.853590 2.489023 0.000000 16 C 3.164833 3.069576 1.395226 3.835346 4.485750 17 C 3.557417 3.637773 1.395820 3.607717 4.888481 18 C 3.664707 4.394159 5.858455 4.278086 2.217064 19 C 4.446366 4.371086 2.449738 4.858332 5.827592 20 C 4.737307 4.794678 2.440072 4.672605 6.149411 21 C 4.801032 2.523978 3.397798 5.989304 5.396877 22 C 3.912991 4.498645 6.152313 4.781057 2.437355 23 C 5.073047 5.064686 2.795389 5.186039 6.520166 24 C 4.923392 5.513777 6.978436 5.318446 3.577514 25 C 5.569070 3.464898 4.003847 6.467923 6.134761 26 C 6.152854 6.670937 8.285394 6.581055 4.721731 27 C 5.198190 5.740452 6.963496 5.368411 4.114178 28 C 7.342645 7.794445 9.378379 7.654103 5.969627 29 C 6.559657 7.011595 8.228338 6.634876 5.499722 30 C 7.520380 7.945796 9.356402 7.680452 6.297652 31 C 8.893669 9.267458 10.649777 8.983974 7.708088 32 H 1.094977 2.808963 2.635819 2.155723 2.114350 33 H 2.845245 1.092521 3.455244 4.184849 2.615847 34 H 2.744158 1.088841 2.863065 4.219305 3.069333 35 H 2.162952 4.183493 3.525553 1.090945 2.737647 36 H 2.169484 4.236080 2.689593 1.093223 3.441984 37 H 2.165394 4.704589 4.009419 1.093112 2.733811 38 H 3.224896 2.416679 2.705075 3.783224 3.728645 39 H 3.740046 3.883409 2.130489 3.605340 4.904121 40 H 5.163687 5.049693 3.426896 5.645526 6.478319 41 H 5.619706 5.707894 3.426443 5.375090 7.004442 42 H 4.965207 2.862744 3.705614 6.235207 5.562253 43 H 4.949970 5.359392 7.151038 5.830795 3.498431 44 H 6.418892 4.447660 4.796316 7.181704 6.978453 45 H 6.338630 6.863798 8.568910 6.879083 4.848736 46 H 4.543350 5.120239 6.101131 4.620531 3.706217 47 H 8.284486 8.709456 10.371719 8.625226 6.868162 48 H 7.024865 7.435481 8.466505 6.972059 6.133850 16 17 18 19 20 16 C 0.000000 17 C 2.374297 0.000000 18 C 6.616929 6.749778 0.000000 19 C 1.385757 2.785999 7.980145 0.000000 20 C 2.761659 1.391929 8.094577 2.428258 0.000000 21 C 3.429500 4.091966 6.830954 4.138450 4.711262 22 C 6.644969 7.241551 1.373296 8.007309 8.521397 23 C 2.370467 2.387825 8.611394 1.388752 1.387855 24 C 7.876063 7.706882 1.467767 9.228035 9.082918 25 C 4.594716 4.084682 7.273881 5.190758 4.732280 26 C 9.103041 9.074508 2.508290 10.469952 10.447288 27 C 8.045274 7.455124 2.477944 9.343533 8.830785 28 C 10.288083 10.054013 3.777497 11.645012 11.437118 29 C 9.360939 8.613325 3.757941 10.639031 9.974816 30 C 10.407147 9.851471 4.267210 11.725416 11.226790 31 C 11.746328 11.060039 5.696024 13.047765 12.422571 32 H 2.755213 3.850799 4.315697 3.987307 4.823490 33 H 4.123032 4.469126 3.601600 5.447097 5.719447 34 H 2.910868 4.164889 4.698969 4.192147 5.160491 35 H 4.558144 3.809464 4.073171 5.580351 4.970237 36 H 3.373251 2.980456 5.339848 4.159178 3.833279 37 H 4.560245 4.612081 4.326172 5.528273 5.568719 38 H 3.982722 2.871207 4.854364 5.030875 4.183338 39 H 3.354547 1.084374 6.522113 3.870313 2.149818 40 H 2.154366 3.869785 8.647922 1.083832 3.414456 41 H 3.846147 2.167118 8.856003 3.404070 1.084584 42 H 3.335418 4.590285 7.098951 3.969357 5.088900 43 H 7.563354 8.277465 2.219220 8.917324 9.545917 44 H 5.475832 4.610073 7.991103 5.950855 5.143980 45 H 9.243982 9.483318 2.740782 10.615863 10.832312 46 H 7.264236 6.480471 2.664589 8.516730 7.844769 47 H 11.230714 11.092058 4.655764 12.597263 12.474371 48 H 9.686889 8.681560 4.627700 10.906722 10.005990 21 22 23 24 25 21 C 0.000000 22 C 6.848363 0.000000 23 C 4.708887 8.831936 0.000000 24 C 7.846581 2.536706 9.742335 0.000000 25 C 2.089160 7.648134 5.227875 7.989697 0.000000 26 C 8.948088 3.031722 11.056674 1.403366 9.164448 27 C 7.959210 3.767163 9.664713 1.403413 7.746053 28 C 9.991125 4.413028 12.144995 2.424909 9.995040 29 C 9.112824 4.950492 10.886865 2.425539 8.707345 30 C 10.068342 5.213189 12.071417 2.799692 9.790013 31 C 11.301703 6.618320 13.330590 4.228534 10.873226 32 H 4.795124 4.234529 4.852504 5.688914 5.922943 33 H 3.249580 3.772637 6.102456 4.614258 3.889348 34 H 2.646782 4.486079 5.144322 5.963937 4.132445 35 H 6.301100 4.869084 5.724979 4.862001 6.449465 36 H 5.960358 5.803420 4.326795 6.374832 6.412772 37 H 6.874177 4.698891 5.950257 5.374086 7.495382 38 H 3.671851 5.579338 5.079326 5.528228 3.131321 39 H 4.558895 7.204917 3.375604 7.306873 4.112130 40 H 4.626075 8.526188 2.163875 9.960881 5.922548 41 H 5.523990 9.388204 2.146346 9.744539 5.211395 42 H 1.080794 6.914810 4.798176 8.233172 3.149077 43 H 7.578873 1.081159 9.804471 2.945812 8.441871 44 H 3.134373 8.478717 5.776291 8.570106 1.081179 45 H 9.134291 2.741320 11.320988 2.164164 9.575456 46 H 7.295233 4.026448 8.742019 2.147701 6.972085 47 H 10.877802 5.079151 13.146080 3.409862 10.941231 48 H 9.409538 5.891807 11.021037 3.410745 8.773527 26 27 28 29 30 26 C 0.000000 27 C 2.417761 0.000000 28 C 1.385771 2.792067 0.000000 29 C 2.792503 1.386370 2.430209 0.000000 30 C 2.411955 2.411525 1.403178 1.402277 0.000000 31 C 3.717550 3.717971 2.451834 2.452036 1.428843 32 H 6.810706 6.132919 8.076482 7.511278 8.385780 33 H 5.721364 4.882396 6.810953 6.120758 6.985295 34 H 7.010915 6.403497 8.228003 7.715442 8.541511 35 H 6.182627 4.662008 7.120935 5.842300 6.977894 36 H 7.658717 6.341138 8.713072 7.574853 8.679471 37 H 6.510276 5.581977 7.608122 6.826311 7.748983 38 H 6.869767 5.146530 7.713606 6.220918 7.434350 39 H 8.701641 6.875756 9.571995 7.940048 9.236583 40 H 11.146301 10.183462 12.370750 11.506955 12.539279 41 H 11.131756 9.360818 12.046034 10.423100 11.726775 42 H 9.269883 8.507149 10.395259 9.719038 10.602140 43 H 2.930002 4.309534 4.261413 5.310874 5.293118 44 H 9.747518 8.175764 10.469642 9.018031 10.138180 45 H 1.085410 3.406601 2.134017 3.877775 3.390663 46 H 3.396075 1.084794 3.876757 2.149907 3.399655 47 H 2.149739 3.877290 1.085256 3.412199 2.159288 48 H 3.877829 2.150731 3.412296 1.085348 2.158327 31 32 33 34 35 31 C 0.000000 32 H 9.784709 0.000000 33 H 8.298981 3.305365 0.000000 34 H 9.903603 2.580218 1.778816 0.000000 35 H 8.217676 3.061692 4.281122 4.723984 0.000000 36 H 9.954648 2.502701 4.740909 4.523372 1.775840 37 H 9.055661 2.485277 4.904302 4.855999 1.774381 38 H 8.598224 4.033166 2.561216 3.472972 3.482370 39 H 10.376101 4.302433 4.507069 4.623880 3.485181 40 H 13.888587 4.521076 6.126312 4.665106 6.462123 41 H 12.856885 5.800813 6.571203 6.164467 5.526103 42 H 11.883577 4.722581 3.644705 2.545641 6.707337 43 H 6.627422 5.173541 4.589131 5.251795 5.931732 44 H 11.126661 6.856279 4.778862 5.184032 7.045530 45 H 4.583662 6.843219 5.941302 7.039201 6.639985 46 H 4.598872 5.560058 4.377191 5.887317 3.822245 47 H 2.672892 8.957995 7.709944 9.076806 8.135866 48 H 2.673254 8.039870 6.602757 8.238864 6.069800 36 37 38 39 40 36 H 0.000000 37 H 1.774623 0.000000 38 H 3.979285 4.819466 0.000000 39 H 3.120009 4.662028 2.400916 0.000000 40 H 4.974553 6.190269 6.007363 4.954066 0.000000 41 H 4.497565 6.267493 4.737438 2.502312 4.302592 42 H 6.194046 7.013051 4.496745 5.226671 4.219808 43 H 6.849744 5.676278 6.556388 8.259893 9.370696 44 H 7.088563 8.241430 3.650573 4.470045 6.713657 45 H 7.966049 6.708069 7.409058 9.221811 11.204774 46 H 5.515783 4.985608 4.219447 5.846431 9.407390 47 H 9.697329 8.515114 8.751406 10.635134 13.286743 48 H 7.823703 7.248706 6.301264 7.902983 11.831202 41 42 43 44 45 41 H 0.000000 42 H 5.991109 0.000000 43 H 10.431118 7.579580 0.000000 44 H 5.417504 4.166044 9.274983 0.000000 45 H 11.588728 9.335285 2.286256 10.240951 0.000000 46 H 8.330518 7.906311 4.774387 7.373293 4.298162 47 H 13.103698 11.237318 4.719734 11.425012 2.460611 48 H 10.348113 10.105491 6.330272 8.963077 4.963068 46 47 48 46 H 0.000000 47 H 4.961998 0.000000 48 H 2.485984 4.306446 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865972 0.0629247 0.0602431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.0162673503 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.9619657098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000136 -0.000044 -0.000417 Rot= 1.000000 0.000004 0.000011 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3354. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3490 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 1353 251. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024545 A.U. after 8 cycles NFock= 8 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 0.000013161 0.000000979 0.000023817 2 9 -0.000005742 -0.000004741 -0.000008792 3 9 0.000004294 -0.000001708 0.000000574 4 8 0.000027377 -0.000043744 -0.000002637 5 7 -0.000020128 -0.000020686 -0.000065080 6 7 -0.000004676 0.000016479 -0.000030179 7 7 0.000014992 0.000007608 0.000031168 8 7 -0.000066117 0.000034684 0.000008332 9 7 0.000006311 0.000025065 -0.000082470 10 6 0.000031475 0.000025149 -0.000029000 11 6 -0.000018723 -0.000033399 0.000031220 12 6 0.000027785 -0.000004578 0.000024105 13 6 -0.000006977 -0.000017571 0.000034719 14 6 -0.000000751 0.000008624 -0.000002557 15 6 -0.000012576 0.000009243 -0.000017024 16 6 -0.000008951 -0.000004917 -0.000004068 17 6 -0.000017910 -0.000004450 -0.000023708 18 6 0.000009773 -0.000021169 0.000005570 19 6 0.000019745 -0.000003076 0.000024507 20 6 0.000018225 0.000013088 -0.000006886 21 6 0.000027920 0.000049649 0.000008731 22 6 -0.000013342 0.000000368 -0.000010578 23 6 -0.000017792 0.000004032 0.000001410 24 6 -0.000017471 0.000005570 0.000007407 25 6 0.000005237 -0.000031767 0.000043149 26 6 0.000012385 -0.000007727 0.000026820 27 6 0.000006371 0.000004126 -0.000040649 28 6 0.000049264 -0.000005530 0.000027149 29 6 -0.000026105 0.000003850 -0.000023957 30 6 -0.000034190 0.000021623 -0.000085408 31 6 0.000000843 -0.000048390 0.000162735 32 1 0.000005741 0.000005154 -0.000017827 33 1 -0.000005263 0.000000349 0.000017192 34 1 0.000005141 0.000007244 -0.000003504 35 1 0.000002899 -0.000003978 -0.000014762 36 1 0.000007120 0.000003930 0.000005895 37 1 -0.000003397 0.000007818 0.000003667 38 1 -0.000014963 0.000011047 -0.000001141 39 1 -0.000009588 0.000000540 -0.000002027 40 1 -0.000005072 -0.000001463 0.000003466 41 1 -0.000001879 0.000002069 -0.000005126 42 1 0.000008610 -0.000002959 -0.000010894 43 1 -0.000003024 -0.000008049 0.000005615 44 1 0.000002315 -0.000008771 0.000007227 45 1 0.000009208 0.000010196 -0.000016746 46 1 0.000012104 0.000004337 0.000001074 47 1 -0.000004867 -0.000003979 0.000002250 48 1 -0.000008793 -0.000000172 -0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162735 RMS 0.000025118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153875 RMS 0.000016876 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= -4.40D-07 DEPred=-5.67D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 1.05D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00216 0.00376 0.00540 0.00659 0.00863 Eigenvalues --- 0.01001 0.01174 0.01308 0.01505 0.01683 Eigenvalues --- 0.01694 0.01718 0.01791 0.01872 0.01988 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02165 Eigenvalues --- 0.02167 0.02171 0.02183 0.02189 0.02198 Eigenvalues --- 0.02202 0.02219 0.02223 0.02241 0.02248 Eigenvalues --- 0.02260 0.02404 0.02434 0.02502 0.02543 Eigenvalues --- 0.02586 0.02699 0.03939 0.03994 0.04879 Eigenvalues --- 0.05163 0.05475 0.05649 0.05687 0.05926 Eigenvalues --- 0.06299 0.06707 0.07784 0.09229 0.12680 Eigenvalues --- 0.14526 0.15915 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16013 0.16041 0.16138 0.16166 0.16843 Eigenvalues --- 0.17220 0.18858 0.20244 0.21876 0.22284 Eigenvalues --- 0.22474 0.22951 0.23323 0.23628 0.24086 Eigenvalues --- 0.24188 0.24487 0.24537 0.24920 0.24987 Eigenvalues --- 0.25000 0.25082 0.25239 0.25587 0.27296 Eigenvalues --- 0.27501 0.28129 0.29190 0.29328 0.29745 Eigenvalues --- 0.30611 0.32235 0.32966 0.34207 0.34411 Eigenvalues --- 0.34452 0.34497 0.34615 0.34857 0.35299 Eigenvalues --- 0.35330 0.35346 0.35390 0.35436 0.35502 Eigenvalues --- 0.35569 0.35772 0.35884 0.35894 0.36042 Eigenvalues --- 0.37048 0.39757 0.41228 0.41570 0.42211 Eigenvalues --- 0.42826 0.43089 0.44668 0.45393 0.46093 Eigenvalues --- 0.46559 0.47019 0.47248 0.47382 0.47617 Eigenvalues --- 0.47773 0.47973 0.48814 0.50183 0.52257 Eigenvalues --- 0.52697 0.53138 0.55209 0.56205 0.60391 Eigenvalues --- 0.62306 0.65335 1.26245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.10882699D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75129 0.65071 0.00518 -0.11502 -0.20119 RFO-DIIS coefs: -0.02689 -0.02220 -0.04189 Iteration 1 RMS(Cart)= 0.00196423 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000141 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 3.30631 0.00002 -0.00025 0.00017 -0.00009 3.30623 R2 3.23712 -0.00002 0.00002 -0.00001 0.00001 3.23713 R3 2.55883 -0.00001 -0.00010 0.00006 -0.00004 2.55879 R4 2.53653 -0.00000 0.00014 -0.00011 0.00003 2.53656 R5 2.66190 -0.00000 0.00014 -0.00012 0.00002 2.66192 R6 1.84544 0.00001 0.00006 -0.00003 0.00003 1.84547 R7 2.55263 -0.00005 0.00007 -0.00009 -0.00002 2.55260 R8 2.72965 0.00004 0.00014 -0.00009 0.00005 2.72970 R9 2.53432 0.00003 -0.00014 0.00012 -0.00002 2.53429 R10 2.45122 0.00002 0.00005 -0.00002 0.00003 2.45125 R11 2.59950 0.00002 -0.00013 0.00010 -0.00003 2.59947 R12 2.50127 0.00001 0.00001 0.00000 0.00001 2.50128 R13 2.50124 0.00000 0.00009 -0.00008 0.00001 2.50125 R14 2.55768 0.00000 -0.00010 0.00007 -0.00003 2.55765 R15 2.19846 0.00005 -0.00004 0.00004 -0.00000 2.19846 R16 2.94157 -0.00001 -0.00036 0.00030 -0.00007 2.94150 R17 2.92852 0.00005 -0.00010 0.00013 0.00003 2.92855 R18 2.89451 0.00003 -0.00036 0.00041 0.00004 2.89456 R19 2.89072 -0.00001 -0.00007 0.00009 0.00002 2.89074 R20 2.83961 -0.00001 0.00010 -0.00006 0.00003 2.83965 R21 2.06921 -0.00002 0.00015 -0.00015 0.00000 2.06921 R22 2.06457 -0.00000 0.00000 -0.00001 -0.00000 2.06456 R23 2.05761 -0.00001 0.00007 -0.00007 -0.00001 2.05761 R24 2.63660 0.00000 -0.00007 0.00013 0.00007 2.63666 R25 2.63772 0.00003 -0.00020 0.00018 -0.00003 2.63769 R26 2.06159 0.00001 -0.00005 0.00004 -0.00001 2.06158 R27 2.06589 -0.00001 0.00005 -0.00006 -0.00001 2.06588 R28 2.06568 -0.00001 0.00003 -0.00004 -0.00001 2.06567 R29 2.61870 -0.00001 0.00005 -0.00006 -0.00002 2.61868 R30 2.63037 -0.00001 0.00010 -0.00007 0.00003 2.63039 R31 2.04917 -0.00000 0.00002 -0.00002 -0.00000 2.04917 R32 2.59515 0.00001 0.00004 -0.00003 0.00001 2.59517 R33 2.77368 0.00001 -0.00004 0.00007 0.00003 2.77371 R34 2.62436 0.00002 -0.00005 0.00007 0.00002 2.62438 R35 2.04815 0.00001 -0.00003 0.00004 0.00000 2.04815 R36 2.62267 0.00001 -0.00009 0.00005 -0.00003 2.62263 R37 2.04957 0.00001 -0.00005 0.00005 0.00000 2.04957 R38 2.04241 -0.00001 0.00004 -0.00004 -0.00000 2.04240 R39 2.04309 0.00000 -0.00003 0.00003 0.00000 2.04310 R40 2.65198 0.00003 -0.00006 0.00008 0.00002 2.65200 R41 2.65207 0.00003 -0.00021 0.00023 0.00002 2.65209 R42 2.04313 -0.00001 0.00003 -0.00003 -0.00000 2.04313 R43 2.61873 -0.00000 0.00003 -0.00006 -0.00003 2.61870 R44 2.05113 -0.00002 0.00004 -0.00005 -0.00000 2.05113 R45 2.61986 -0.00002 0.00011 -0.00012 -0.00001 2.61985 R46 2.04996 -0.00001 0.00006 -0.00007 -0.00001 2.04995 R47 2.65162 0.00002 -0.00012 0.00015 0.00002 2.65165 R48 2.05084 -0.00000 -0.00001 0.00001 0.00001 2.05084 R49 2.64992 0.00003 -0.00009 0.00009 -0.00000 2.64992 R50 2.05101 0.00000 -0.00002 0.00003 0.00001 2.05102 R51 2.70012 -0.00004 0.00013 -0.00014 -0.00001 2.70011 A1 1.56164 -0.00000 0.00005 -0.00003 0.00002 1.56166 A2 1.86044 -0.00001 0.00004 -0.00016 -0.00012 1.86031 A3 2.09118 0.00003 0.00021 -0.00009 0.00011 2.09129 A4 1.91241 -0.00001 -0.00009 0.00011 0.00002 1.91243 A5 2.26726 -0.00001 -0.00008 0.00004 -0.00004 2.26722 A6 1.95589 -0.00002 0.00001 -0.00001 0.00001 1.95590 A7 1.79077 -0.00001 0.00019 -0.00023 -0.00003 1.79074 A8 1.79048 -0.00006 0.00018 -0.00021 -0.00003 1.79045 A9 1.87912 -0.00000 -0.00014 -0.00004 -0.00018 1.87894 A10 1.90058 0.00002 0.00028 -0.00033 -0.00004 1.90053 A11 1.93613 0.00000 0.00012 -0.00005 0.00007 1.93620 A12 1.92262 -0.00001 0.00014 -0.00002 0.00011 1.92273 A13 1.90896 -0.00001 -0.00008 0.00015 0.00008 1.90904 A14 1.91617 0.00001 -0.00032 0.00028 -0.00004 1.91614 A15 1.94062 0.00001 -0.00015 0.00015 -0.00000 1.94062 A16 1.94573 -0.00001 0.00014 -0.00014 0.00001 1.94574 A17 1.85764 -0.00000 0.00007 0.00002 0.00009 1.85774 A18 1.92563 0.00000 0.00002 -0.00002 -0.00000 1.92563 A19 1.90795 -0.00000 -0.00010 0.00004 -0.00006 1.90788 A20 1.88388 0.00000 0.00002 -0.00005 -0.00004 1.88384 A21 1.91759 0.00007 0.00012 -0.00006 0.00006 1.91765 A22 1.90204 -0.00002 0.00017 -0.00013 0.00004 1.90207 A23 1.88289 -0.00003 -0.00020 0.00008 -0.00013 1.88277 A24 1.89860 -0.00001 0.00007 0.00004 0.00011 1.89871 A25 1.95506 -0.00001 -0.00027 0.00015 -0.00011 1.95495 A26 1.90705 0.00000 0.00012 -0.00009 0.00003 1.90708 A27 2.14287 0.00000 -0.00041 0.00036 -0.00005 2.14283 A28 2.10570 0.00000 0.00025 -0.00022 0.00003 2.10573 A29 2.03457 -0.00001 0.00017 -0.00015 0.00002 2.03458 A30 1.92199 0.00002 -0.00012 0.00016 0.00004 1.92203 A31 1.92866 -0.00001 0.00000 -0.00003 -0.00002 1.92863 A32 1.92312 -0.00001 0.00010 -0.00011 -0.00001 1.92311 A33 1.89875 -0.00000 0.00000 0.00000 0.00001 1.89875 A34 1.89660 -0.00000 -0.00002 0.00001 -0.00001 1.89659 A35 1.89407 0.00001 0.00004 -0.00004 0.00000 1.89408 A36 1.98363 0.00001 0.00000 -0.00001 -0.00001 1.98363 A37 2.12134 -0.00002 0.00012 -0.00003 0.00008 2.12142 A38 2.17815 0.00001 -0.00012 0.00004 -0.00008 2.17807 A39 2.08185 0.00000 -0.00018 0.00021 0.00003 2.08189 A40 2.04583 -0.00001 0.00028 -0.00028 0.00000 2.04584 A41 2.15547 0.00001 -0.00010 0.00007 -0.00004 2.15543 A42 2.13204 0.00000 -0.00008 0.00009 0.00001 2.13205 A43 2.05711 0.00001 0.00009 -0.00005 0.00003 2.05714 A44 2.09402 -0.00001 -0.00000 -0.00004 -0.00004 2.09398 A45 2.00206 0.00000 0.00001 -0.00001 -0.00000 2.00206 A46 2.07422 0.00001 -0.00011 0.00013 0.00002 2.07424 A47 2.20681 -0.00001 0.00011 -0.00013 -0.00002 2.20679 A48 2.04869 -0.00000 -0.00002 0.00003 0.00001 2.04869 A49 2.11153 0.00000 -0.00003 0.00003 0.00001 2.11154 A50 2.12297 -0.00000 0.00005 -0.00006 -0.00001 2.12295 A51 2.06661 -0.00000 -0.00002 -0.00000 -0.00002 2.06659 A52 2.12253 0.00000 -0.00005 0.00004 -0.00001 2.12251 A53 2.09405 0.00000 0.00007 -0.00004 0.00003 2.09408 A54 1.92698 0.00004 -0.00004 0.00005 0.00001 1.92699 A55 2.14129 -0.00003 0.00017 -0.00011 0.00006 2.14135 A56 2.21489 -0.00001 -0.00013 0.00006 -0.00007 2.21482 A57 1.92153 0.00001 -0.00007 0.00005 -0.00002 1.92151 A58 2.10953 -0.00002 -0.00002 -0.00001 -0.00003 2.10950 A59 2.25205 0.00000 0.00009 -0.00004 0.00005 2.25210 A60 2.06883 0.00000 -0.00006 0.00003 -0.00003 2.06880 A61 2.08537 -0.00000 0.00001 -0.00000 0.00000 2.08538 A62 2.12898 0.00000 0.00006 -0.00003 0.00003 2.12901 A63 2.12492 -0.00001 0.00018 -0.00020 -0.00002 2.12490 A64 2.08222 0.00001 -0.00008 0.00010 0.00003 2.08225 A65 2.07604 0.00000 -0.00011 0.00010 -0.00001 2.07603 A66 2.00390 0.00004 -0.00024 0.00028 0.00004 2.00394 A67 2.12247 -0.00003 0.00015 -0.00019 -0.00004 2.12243 A68 2.15680 -0.00002 0.00008 -0.00008 -0.00000 2.15680 A69 2.10800 0.00000 0.00006 -0.00005 0.00001 2.10801 A70 2.09926 0.00001 -0.00003 0.00006 0.00003 2.09929 A71 2.07585 -0.00001 -0.00003 -0.00001 -0.00004 2.07581 A72 2.10810 -0.00000 0.00002 -0.00002 0.00000 2.10810 A73 2.07323 0.00001 -0.00005 0.00007 0.00002 2.07325 A74 2.10185 -0.00001 0.00003 -0.00005 -0.00002 2.10183 A75 2.08958 -0.00002 0.00010 -0.00010 -0.00000 2.08958 A76 2.10183 0.00000 0.00003 -0.00004 -0.00001 2.10182 A77 2.09175 0.00002 -0.00013 0.00015 0.00002 2.09177 A78 2.08935 -0.00001 0.00013 -0.00013 0.00000 2.08935 A79 2.10245 -0.00000 -0.00002 -0.00000 -0.00002 2.10243 A80 2.09138 0.00002 -0.00011 0.00013 0.00002 2.09141 A81 2.09527 0.00003 -0.00020 0.00021 0.00000 2.09527 A82 2.09326 -0.00005 0.00011 -0.00013 -0.00002 2.09324 A83 2.09465 0.00002 0.00009 -0.00007 0.00002 2.09467 A84 3.13955 0.00015 0.00091 0.00135 0.00226 3.14181 A85 3.14096 0.00001 0.00014 -0.00002 0.00012 3.14108 D1 0.00519 -0.00000 0.00009 -0.00015 -0.00005 0.00514 D2 -3.12483 -0.00000 0.00028 -0.00034 -0.00006 -3.12488 D3 -0.00444 -0.00000 0.00015 -0.00014 0.00001 -0.00444 D4 3.12525 0.00000 -0.00010 0.00021 0.00011 3.12536 D5 -2.84992 -0.00001 -0.00124 0.00042 -0.00083 -2.85074 D6 -0.76557 -0.00002 -0.00100 0.00018 -0.00082 -0.76639 D7 1.34511 0.00001 -0.00113 0.00029 -0.00085 1.34426 D8 3.00375 0.00000 -0.00005 0.00044 0.00039 3.00414 D9 0.01410 -0.00001 -0.00028 0.00007 -0.00021 0.01389 D10 -1.01380 -0.00001 0.00079 -0.00010 0.00070 -1.01310 D11 1.06486 0.00001 0.00106 -0.00016 0.00089 1.06575 D12 3.13356 -0.00002 0.00118 -0.00030 0.00088 3.13444 D13 1.94081 0.00001 0.00109 0.00035 0.00144 1.94225 D14 -2.26372 0.00003 0.00135 0.00028 0.00164 -2.26208 D15 -0.19502 0.00000 0.00147 0.00015 0.00162 -0.19340 D16 -0.02150 0.00001 0.00036 -0.00012 0.00024 -0.02126 D17 3.12838 0.00001 0.00010 0.00007 0.00017 3.12855 D18 -2.99106 -0.00001 0.00006 -0.00052 -0.00046 -2.99152 D19 0.15881 -0.00002 -0.00019 -0.00032 -0.00052 0.15830 D20 -0.00436 0.00000 -0.00031 0.00039 0.00008 -0.00427 D21 3.12522 0.00001 -0.00050 0.00059 0.00009 3.12531 D22 0.00081 -0.00001 0.00044 -0.00052 -0.00008 0.00073 D23 -3.12692 -0.00000 0.00006 -0.00022 -0.00016 -3.12708 D24 -0.00255 0.00000 0.00012 -0.00001 0.00012 -0.00243 D25 3.13176 0.00001 0.00001 0.00011 0.00013 3.13188 D26 0.01841 -0.00001 -0.00026 0.00010 -0.00015 0.01825 D27 -3.13191 -0.00000 0.00001 -0.00010 -0.00009 -3.13199 D28 -0.00978 0.00000 0.00008 -0.00006 0.00002 -0.00976 D29 3.13926 0.00000 0.00019 -0.00018 0.00001 3.13927 D30 -0.93102 0.00001 -0.00078 -0.00005 -0.00083 -0.93185 D31 1.22575 0.00001 -0.00076 -0.00007 -0.00083 1.22492 D32 -3.00733 0.00001 -0.00062 -0.00019 -0.00081 -3.00814 D33 -3.00128 -0.00000 -0.00112 0.00039 -0.00073 -3.00201 D34 -0.84451 -0.00000 -0.00110 0.00037 -0.00073 -0.84524 D35 1.20561 -0.00000 -0.00096 0.00024 -0.00072 1.20489 D36 1.17432 0.00000 -0.00077 -0.00005 -0.00081 1.17351 D37 -2.95210 0.00000 -0.00075 -0.00007 -0.00081 -2.95291 D38 -0.90199 0.00000 -0.00061 -0.00019 -0.00079 -0.90278 D39 1.23871 0.00002 0.00004 0.00004 0.00008 1.23879 D40 -0.84205 0.00000 -0.00028 0.00021 -0.00007 -0.84212 D41 -2.95203 0.00001 -0.00031 0.00020 -0.00011 -2.95214 D42 -2.98742 0.00001 0.00012 -0.00022 -0.00010 -2.98752 D43 1.21500 -0.00000 -0.00020 -0.00005 -0.00025 1.21475 D44 -0.89497 0.00001 -0.00023 -0.00006 -0.00029 -0.89526 D45 -0.88416 -0.00000 -0.00009 0.00013 0.00005 -0.88411 D46 -2.96492 -0.00002 -0.00041 0.00030 -0.00010 -2.96503 D47 1.20829 -0.00001 -0.00044 0.00029 -0.00014 1.20814 D48 -3.05294 -0.00002 -0.00027 0.00011 -0.00016 -3.05310 D49 0.07848 -0.00002 -0.00009 -0.00011 -0.00020 0.07828 D50 1.16002 -0.00001 -0.00012 0.00010 -0.00002 1.16000 D51 -1.99174 -0.00001 0.00006 -0.00012 -0.00006 -1.99181 D52 -0.95149 0.00001 -0.00004 -0.00015 -0.00019 -0.95168 D53 2.17993 0.00001 0.00013 -0.00036 -0.00023 2.17970 D54 1.11596 -0.00000 -0.00028 0.00021 -0.00007 1.11589 D55 -0.98220 -0.00000 -0.00021 0.00012 -0.00009 -0.98229 D56 -3.07527 0.00000 -0.00032 0.00025 -0.00007 -3.07534 D57 -1.05223 0.00000 -0.00037 0.00029 -0.00008 -1.05231 D58 3.13279 0.00000 -0.00030 0.00020 -0.00010 3.13269 D59 1.03972 0.00001 -0.00041 0.00034 -0.00008 1.03965 D60 -3.12132 -0.00000 -0.00034 0.00035 0.00000 -3.12132 D61 1.06371 -0.00000 -0.00027 0.00026 -0.00002 1.06369 D62 -1.02936 0.00000 -0.00038 0.00039 0.00001 -1.02936 D63 1.88261 -0.00001 -0.00119 0.00008 -0.00111 1.88150 D64 -1.24607 -0.00001 -0.00098 -0.00013 -0.00112 -1.24719 D65 -2.23533 -0.00000 -0.00127 0.00016 -0.00111 -2.23643 D66 0.91918 -0.00000 -0.00106 -0.00006 -0.00111 0.91806 D67 -0.15158 -0.00000 -0.00137 0.00016 -0.00121 -0.15279 D68 3.00292 -0.00000 -0.00116 -0.00005 -0.00121 3.00171 D69 -0.00599 -0.00000 -0.00025 0.00014 -0.00011 -0.00610 D70 3.12731 -0.00000 0.00003 -0.00013 -0.00010 3.12720 D71 -3.13780 -0.00000 -0.00042 0.00035 -0.00007 -3.13787 D72 -0.00450 -0.00000 -0.00015 0.00008 -0.00007 -0.00457 D73 -3.12964 0.00000 -0.00003 0.00013 0.00010 -3.12954 D74 0.01869 -0.00000 0.00003 0.00008 0.00011 0.01880 D75 0.00239 0.00000 0.00013 -0.00007 0.00006 0.00245 D76 -3.13247 0.00000 0.00020 -0.00013 0.00007 -3.13239 D77 3.13649 0.00000 0.00032 -0.00029 0.00003 3.13651 D78 -0.00261 0.00000 0.00024 -0.00023 0.00000 -0.00261 D79 0.00303 -0.00000 0.00005 -0.00003 0.00002 0.00305 D80 -3.13607 -0.00000 -0.00003 0.00003 -0.00000 -3.13607 D81 0.00099 -0.00000 -0.00002 0.00002 -0.00001 0.00099 D82 -3.14098 -0.00000 -0.00008 0.00007 -0.00001 -3.14099 D83 3.13572 -0.00000 -0.00009 0.00007 -0.00002 3.13569 D84 -0.00626 0.00000 -0.00015 0.00012 -0.00003 -0.00628 D85 0.00310 0.00000 -0.00036 0.00040 0.00004 0.00314 D86 -3.12535 -0.00000 -0.00009 0.00001 -0.00008 -3.12543 D87 3.12960 0.00000 0.00005 0.00008 0.00013 3.12973 D88 0.00115 -0.00000 0.00032 -0.00031 0.00001 0.00117 D89 -2.95957 -0.00001 -0.00049 -0.00056 -0.00104 -2.96061 D90 0.18444 -0.00001 -0.00047 -0.00056 -0.00103 0.18341 D91 0.19767 -0.00001 -0.00091 -0.00022 -0.00113 0.19654 D92 -2.94150 -0.00001 -0.00090 -0.00023 -0.00113 -2.94263 D93 -3.14092 -0.00000 0.00010 -0.00010 -0.00000 -3.14093 D94 0.00068 0.00000 0.00007 -0.00003 0.00003 0.00071 D95 -0.00184 -0.00000 0.00018 -0.00016 0.00002 -0.00182 D96 3.13976 0.00000 0.00015 -0.00009 0.00006 3.13982 D97 3.13899 0.00000 -0.00011 0.00011 -0.00000 3.13899 D98 -0.00261 0.00000 -0.00008 0.00004 -0.00004 -0.00265 D99 -0.00223 0.00000 -0.00005 0.00006 0.00000 -0.00222 D100 3.13936 -0.00000 -0.00002 -0.00001 -0.00004 3.13932 D101 -3.13073 -0.00000 -0.00004 -0.00003 -0.00007 -3.13080 D102 0.02424 -0.00000 -0.00001 -0.00011 -0.00013 0.02412 D103 0.00845 -0.00000 -0.00005 -0.00002 -0.00008 0.00838 D104 -3.11976 -0.00000 -0.00003 -0.00011 -0.00014 -3.11989 D105 3.13248 0.00000 0.00002 0.00004 0.00006 3.13253 D106 -0.00559 0.00000 -0.00001 0.00006 0.00005 -0.00554 D107 -0.00677 0.00000 0.00003 0.00003 0.00007 -0.00670 D108 3.13835 0.00000 0.00001 0.00005 0.00006 3.13841 D109 -0.00443 0.00000 0.00003 0.00001 0.00004 -0.00439 D110 -3.13947 -0.00000 0.00001 -0.00002 -0.00001 -3.13948 D111 3.12396 0.00000 0.00001 0.00009 0.00010 3.12406 D112 -0.01108 0.00000 -0.00001 0.00006 0.00005 -0.01103 D113 0.00109 -0.00000 0.00001 -0.00003 -0.00002 0.00107 D114 -3.13824 -0.00000 -0.00002 0.00001 -0.00001 -3.13825 D115 3.13910 -0.00000 0.00003 -0.00005 -0.00002 3.13908 D116 -0.00023 -0.00000 0.00000 -0.00001 -0.00001 -0.00024 D117 -0.00138 -0.00000 0.00001 -0.00000 0.00001 -0.00138 D118 -3.14013 -0.00000 0.00004 -0.00004 -0.00000 -3.14013 D119 3.13370 0.00000 0.00003 0.00003 0.00006 3.13375 D120 -0.00505 0.00000 0.00006 -0.00002 0.00004 -0.00501 D121 0.00304 0.00000 -0.00003 0.00001 -0.00002 0.00302 D122 -3.14140 0.00000 -0.00006 0.00005 -0.00001 -3.14141 D123 -3.14080 0.00000 -0.00000 -0.00003 -0.00003 -3.14083 D124 -0.00206 0.00000 -0.00003 0.00001 -0.00002 -0.00207 Item Value Threshold Converged? Maximum Force 0.000154 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.009569 0.000006 NO RMS Displacement 0.001964 0.000004 NO Predicted change in Energy=-3.583177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758833 -1.641505 2.627221 2 9 0 -3.561976 -1.001315 1.756917 3 9 0 -6.954954 -0.901923 -1.473707 4 8 0 -0.769137 0.268252 -1.208309 5 7 0 -2.130269 1.985737 0.759778 6 7 0 1.554146 -1.072127 0.259114 7 7 0 -1.848589 2.694462 -0.355107 8 7 0 -3.718912 3.484755 0.627218 9 7 0 8.605760 0.944665 -1.741585 10 6 0 -1.496081 -0.219022 -0.104521 11 6 0 -0.874551 -1.586528 0.303590 12 6 0 -1.374117 0.792872 1.062883 13 6 0 -2.971178 -0.418689 -0.465669 14 6 0 -0.803201 -2.539848 -0.890612 15 6 0 0.487310 -1.411735 0.914179 16 6 0 -3.934099 -0.794391 0.471552 17 6 0 -3.417552 -0.215866 -1.772532 18 6 0 2.653236 -0.968169 1.079734 19 6 0 -5.274912 -0.963134 0.164889 20 6 0 -4.752777 -0.374573 -2.132384 21 6 0 -3.252467 2.458831 1.321363 22 6 0 2.409013 -1.239890 2.403549 23 6 0 -5.661385 -0.745723 -1.151176 24 6 0 3.939614 -0.572867 0.493771 25 6 0 -2.829956 3.582019 -0.388720 26 6 0 5.137732 -0.653281 1.220070 27 6 0 3.976209 -0.098688 -0.826615 28 6 0 6.339444 -0.262665 0.651191 29 6 0 5.172756 0.293098 -1.406950 30 6 0 6.362078 0.214340 -0.668240 31 6 0 7.598909 0.616619 -1.259840 32 1 0 -1.534452 -2.011321 1.067172 33 1 0 -0.322387 1.060979 1.187710 34 1 0 -1.754305 0.384790 1.998028 35 1 0 -0.132196 -2.138719 -1.651532 36 1 0 -1.794241 -2.676117 -1.331516 37 1 0 -0.427582 -3.515782 -0.572258 38 1 0 -0.979891 1.218872 -1.283255 39 1 0 -2.685078 0.068231 -2.519951 40 1 0 -5.989591 -1.251284 0.927057 41 1 0 -5.089872 -0.215179 -3.150855 42 1 0 -3.678030 2.036595 2.220654 43 1 0 3.092310 -1.215218 3.241047 44 1 0 -2.895749 4.324622 -1.171762 45 1 0 5.137352 -1.035752 2.235860 46 1 0 3.048992 -0.040419 -1.386651 47 1 0 7.262870 -0.329123 1.217457 48 1 0 5.194518 0.661936 -2.427478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.453836 0.000000 3 F 8.767388 4.686055 0.000000 4 O 4.548973 4.266652 6.301117 0.000000 5 N 4.999114 3.459271 6.050176 2.945471 0.000000 6 N 2.562156 5.331334 8.685414 3.057382 4.814157 7 N 5.873120 4.588585 6.345094 2.789205 1.350779 8 N 7.094276 4.628788 5.841986 4.734577 2.188245 9 N 9.346069 12.809377 15.672187 9.414383 11.072622 10 C 3.817133 2.888746 5.669243 1.408628 2.451565 11 C 2.840814 3.110770 6.371717 2.395237 3.813924 12 C 3.594832 2.913334 6.360217 2.408223 1.444495 13 C 4.997422 2.372422 4.137647 2.423300 2.826679 14 C 3.952482 4.121569 6.392719 2.826220 4.996581 15 C 1.749581 4.156365 7.832573 2.984287 4.291664 16 C 5.233366 1.354052 3.594602 3.737396 3.326558 17 C 6.231569 3.618674 3.615686 2.750785 3.593987 18 C 2.537096 6.252082 9.941919 4.298432 5.631150 19 C 6.552049 2.338838 2.347612 4.868675 4.351841 20 C 7.391671 4.115517 2.358291 4.139628 4.562150 21 C 5.882903 3.501160 5.728481 4.167110 1.341091 22 C 1.713014 6.010637 10.140573 5.041890 5.806181 23 C 7.503194 3.595811 1.342290 4.996549 4.856069 24 C 3.976300 7.619249 11.075687 5.077095 6.592472 25 C 7.018582 5.113371 6.188581 3.987449 2.087276 26 C 4.704403 8.723201 12.391582 6.452701 7.745974 27 C 4.965961 8.019576 10.979719 4.774792 6.644587 28 C 6.078578 9.990313 13.478311 7.366922 8.763740 29 C 6.284898 9.379824 12.186627 5.945265 7.803455 30 C 6.760220 10.288151 13.387985 7.151839 8.791873 31 C 8.185048 11.674069 14.634433 8.375453 10.030465 32 H 2.798155 2.367850 6.088404 3.310585 4.052896 33 H 3.247252 3.882266 7.411280 2.562988 2.075269 34 H 3.289015 2.290654 6.383989 3.356297 2.058554 35 H 4.398736 4.967354 6.936231 2.528962 5.178595 36 H 4.822884 3.932972 5.459024 3.120149 5.120480 37 H 3.893220 4.644569 7.088825 3.852289 5.911021 38 H 5.147498 4.564980 6.343140 0.976582 2.466867 39 H 6.424726 4.494940 4.501963 2.330502 3.839436 40 H 6.970227 2.577687 2.611062 5.841397 5.039907 41 H 8.344335 5.199876 2.600572 4.761926 5.375531 42 H 5.777497 3.075291 5.746426 4.831820 2.128922 43 H 2.450228 6.821137 11.102908 6.075214 6.608944 44 H 7.961338 6.114461 6.624582 4.580169 3.128448 45 H 4.437514 8.712570 12.649216 6.960556 8.007904 46 H 4.890754 7.383105 10.041350 3.834736 5.961310 47 H 6.783235 10.859104 14.481608 8.411559 9.684993 48 H 7.108524 9.846408 12.286781 6.099717 8.097132 6 7 8 9 10 6 N 0.000000 7 N 5.113029 0.000000 8 N 6.978955 2.255578 0.000000 9 N 7.602336 10.690066 12.804718 0.000000 10 C 3.188087 2.945411 4.381140 10.299579 0.000000 11 C 2.482972 4.439540 5.823491 10.023271 1.556575 12 C 3.563564 2.419063 3.596402 10.367547 1.549721 13 C 4.629346 3.311214 4.121939 11.726559 1.531733 14 C 3.005521 5.364477 6.863019 10.069485 2.546420 15 C 1.297144 4.891663 6.461445 8.860865 2.528666 16 C 5.499372 4.147869 4.287381 12.851862 2.570378 17 C 5.438615 3.597325 4.420884 12.079230 2.544469 18 C 1.375582 5.978299 7.787013 6.859396 4.379556 19 C 6.830578 5.038660 4.734829 14.140276 3.860810 20 C 6.781085 4.583885 4.855790 13.429208 3.839596 21 C 6.058017 2.199306 1.323604 12.340660 3.505558 22 C 2.314638 6.420007 7.939087 7.768790 4.752088 23 C 7.359303 5.196731 4.983256 14.379062 4.326969 24 C 2.448425 6.700696 8.668052 5.391905 5.479958 25 C 6.426593 1.323619 1.353452 11.813614 4.038305 26 C 3.733759 7.905520 9.793618 4.832397 6.778686 27 C 2.827150 6.477058 8.612176 4.833063 5.521037 28 C 4.869090 8.763625 10.733791 3.509873 7.872005 29 C 4.211170 7.494812 9.663658 3.510275 6.814101 30 C 5.062726 8.582780 10.677087 2.592210 7.890262 31 C 6.457418 9.715513 11.827098 1.163375 9.206079 32 H 3.327834 4.926049 5.930622 10.929358 2.141651 33 H 2.988947 2.716219 4.210134 9.397133 2.164675 34 H 4.011518 3.298594 3.917727 11.028559 2.202720 35 H 2.762596 5.290214 7.048453 9.266458 2.817563 36 H 4.039131 5.458888 6.745172 11.019902 2.762559 37 H 3.254209 6.374445 7.828098 10.142198 3.497011 38 H 3.748188 1.947681 4.035637 9.600518 1.929613 39 H 5.195636 3.504762 4.758794 11.351520 2.707496 40 H 7.575369 5.861805 5.260795 14.998938 4.724548 41 H 7.516996 5.175726 5.462864 13.816715 4.711211 42 H 6.394330 3.227102 2.153574 12.953113 3.905784 43 H 3.358326 7.254682 8.678398 7.738854 5.765289 44 H 7.139598 2.102591 2.149256 12.001396 4.872656 45 H 4.092459 8.332526 10.072543 5.636664 7.081445 46 H 2.451026 5.703504 7.892215 5.654559 4.725828 47 H 5.836095 9.727986 11.640171 3.490247 8.858835 48 H 4.845313 7.617824 9.836092 3.490982 7.136969 11 12 13 14 15 11 C 0.000000 12 C 2.547084 0.000000 13 C 2.520209 2.520903 0.000000 14 C 1.529715 3.905011 3.062682 0.000000 15 C 1.502676 2.889172 3.853733 2.489041 0.000000 16 C 3.164890 3.069622 1.395261 3.834662 4.486188 17 C 3.557506 3.637685 1.395807 3.607424 4.888400 18 C 3.664703 4.395579 5.858688 4.277779 2.217069 19 C 4.446464 4.371059 2.449738 4.857604 5.828026 20 C 4.737451 4.794581 2.440078 4.672212 6.149452 21 C 4.801592 2.523972 3.398931 5.989870 5.397501 22 C 3.913027 4.499064 6.152499 4.781182 2.437355 23 C 5.073173 5.064583 2.795369 5.185435 6.520408 24 C 4.923399 5.515874 6.978778 5.317878 3.577547 25 C 5.569271 3.464961 4.003939 6.468144 6.135094 26 C 6.152920 6.672349 8.285600 6.580942 4.721784 27 C 5.198163 5.743785 6.964112 5.367133 4.114228 28 C 7.342694 7.796324 9.378667 7.653764 5.969673 29 C 6.559639 7.015084 8.228992 6.633570 5.499773 30 C 7.520397 7.948597 9.356892 7.679598 6.297703 31 C 8.893688 9.270453 10.650320 8.983043 7.708140 32 H 1.094978 2.808776 2.636335 2.155687 2.114339 33 H 2.845320 1.092520 3.455311 4.185279 2.616246 34 H 2.744300 1.088838 2.862893 4.219282 3.070353 35 H 2.162985 4.183855 3.524853 1.090941 2.737730 36 H 2.169471 4.235981 2.689025 1.093218 3.441988 37 H 2.165389 4.704690 4.009142 1.093107 2.733776 38 H 3.224817 2.416868 2.704677 3.783301 3.728470 39 H 3.740136 3.883352 2.130497 3.605314 4.903834 40 H 5.163792 5.049715 3.426911 5.644729 6.478901 41 H 5.619851 5.707766 3.426442 5.374788 7.004371 42 H 4.966050 2.862743 3.707342 6.236060 5.563085 43 H 4.950001 5.359645 7.151230 5.830974 3.498423 44 H 6.419003 4.447725 4.796171 7.181835 6.978684 45 H 6.338769 6.864326 8.568972 6.879484 4.848824 46 H 4.543298 5.124304 6.101946 4.618722 3.706284 47 H 8.284553 8.710930 10.371917 8.625123 6.868205 48 H 7.024807 7.439538 8.467292 6.970367 6.133888 16 17 18 19 20 16 C 0.000000 17 C 2.374326 0.000000 18 C 6.617632 6.749507 0.000000 19 C 1.385748 2.786000 7.980758 0.000000 20 C 2.761696 1.391944 8.094386 2.428270 0.000000 21 C 3.430781 4.093097 6.832279 4.139754 4.712481 22 C 6.645762 7.241349 1.373304 8.008177 8.521426 23 C 2.370472 2.387807 8.611584 1.388761 1.387837 24 C 7.876860 7.706586 1.467782 9.228649 9.082603 25 C 4.594797 4.084622 7.275022 5.190636 4.732043 26 C 9.103752 9.074132 2.508300 10.470557 10.446951 27 C 8.046254 7.454943 2.477987 9.344174 8.830421 28 C 10.288862 10.053635 3.777501 11.645618 11.436703 29 C 9.361956 8.613134 3.757975 10.639670 9.974380 30 C 10.408070 9.851177 4.267230 11.726043 11.226332 31 C 11.747295 11.059760 5.696037 13.048400 12.422075 32 H 2.755719 3.851446 4.315675 3.987964 4.824284 33 H 4.123074 4.469162 3.603253 5.447082 5.719457 34 H 2.910686 4.164648 4.701083 4.191893 5.160210 35 H 4.557320 3.808617 4.072915 5.579329 4.969225 36 H 3.372083 2.980347 5.339594 4.157958 3.832940 37 H 4.559733 4.611943 4.325604 5.527749 5.568527 38 H 3.982452 2.870550 4.854531 5.030455 4.182674 39 H 3.354588 1.084373 6.521461 3.870313 2.149805 40 H 2.154365 3.869788 8.648811 1.083835 3.414457 41 H 3.846185 2.167126 8.855541 3.404091 1.084584 42 H 3.337575 4.592054 7.100368 3.971721 5.090948 43 H 7.564233 8.277256 2.219255 8.918335 9.545985 44 H 5.475669 4.609689 7.992127 5.950413 5.143324 45 H 9.244580 9.482921 2.740808 10.616470 10.832053 46 H 7.265326 6.480423 2.664658 8.517398 7.844449 47 H 11.231427 11.091630 4.655757 12.597851 12.473943 48 H 9.687977 8.681430 4.627731 10.907345 10.005504 21 22 23 24 25 21 C 0.000000 22 C 6.848652 0.000000 23 C 4.710149 8.832418 0.000000 24 C 7.848703 2.536713 9.742429 0.000000 25 C 2.089126 7.648161 5.227589 7.991805 0.000000 26 C 8.949354 3.031606 11.056776 1.403376 9.165698 27 C 7.962944 3.767281 9.664741 1.403426 7.750047 28 C 9.993019 4.412937 12.145031 2.424911 9.997045 29 C 9.116934 4.950579 10.886836 2.425546 8.711900 30 C 10.071531 5.213194 12.071396 2.799695 9.793512 31 C 11.305252 6.618313 13.330536 4.228530 10.877208 32 H 4.795670 4.234611 4.853286 5.688878 5.923124 33 H 3.249188 3.772640 6.102415 4.616888 3.889560 34 H 2.646510 4.487455 5.144008 5.966625 4.132295 35 H 6.301719 4.869222 5.723873 4.861466 6.449763 36 H 5.960863 5.803517 4.325939 6.374357 6.412943 37 H 6.874720 4.699084 5.949879 5.373041 7.495589 38 H 3.672347 5.578773 5.078727 5.528985 3.131676 39 H 4.559890 7.204290 3.375570 7.306167 4.112158 40 H 4.627341 8.527410 2.163878 9.961782 5.922447 41 H 5.525136 9.388010 2.146350 9.743863 5.211077 42 H 1.080792 6.915266 4.800440 8.235285 3.149031 43 H 7.578920 1.081160 9.805062 2.945856 8.441678 44 H 3.134341 8.478629 5.775601 8.572140 1.081177 45 H 9.134412 2.741099 11.321169 2.164189 9.575501 46 H 7.299862 4.026652 8.742058 2.147719 6.977102 47 H 10.879145 5.078999 13.146115 3.409862 10.942667 48 H 9.414574 5.891926 11.020938 3.410750 8.779271 26 27 28 29 30 26 C 0.000000 27 C 2.417774 0.000000 28 C 1.385755 2.792075 0.000000 29 C 2.792507 1.386366 2.430222 0.000000 30 C 2.411950 2.411522 1.403191 1.402277 0.000000 31 C 3.717525 3.717971 2.451822 2.452045 1.428835 32 H 6.810704 6.132860 8.076452 7.511210 8.385726 33 H 5.722991 4.886743 6.813214 6.125235 6.988807 34 H 7.013058 6.407117 8.230550 7.719227 8.544806 35 H 6.182618 4.660602 7.120691 5.840897 6.977059 36 H 7.658636 6.340044 8.712790 7.573703 8.678722 37 H 6.509921 5.579839 7.607381 6.824080 7.747419 38 H 6.870000 5.148534 7.714253 6.223136 7.435847 39 H 8.700844 6.875172 9.571188 7.939452 9.235865 40 H 11.147232 10.184352 12.371685 11.507855 12.540206 41 H 11.131074 9.359994 12.045210 10.422145 11.725827 42 H 9.271152 8.510737 10.397096 9.722948 10.605192 43 H 2.929824 4.309732 4.261290 5.311041 5.293160 44 H 9.748702 8.179767 10.471635 9.022709 10.141760 45 H 1.085409 3.406626 2.133979 3.877778 3.390646 46 H 3.396090 1.084788 3.876760 2.149888 3.399640 47 H 2.149720 3.877302 1.085260 3.412220 2.159313 48 H 3.877838 2.150718 3.412322 1.085353 2.158345 31 32 33 34 35 31 C 0.000000 32 H 9.784648 0.000000 33 H 8.302704 3.304944 0.000000 34 H 9.907071 2.579956 1.778830 0.000000 35 H 8.216770 3.061683 4.282001 4.724259 0.000000 36 H 9.953819 2.502628 4.741175 4.522898 1.775837 37 H 9.053953 2.485215 4.904619 4.856029 1.774369 38 H 8.599945 4.033137 2.561817 3.473071 3.482475 39 H 10.375403 4.303014 4.507173 4.623708 3.484535 40 H 13.889526 4.521676 6.126312 4.664908 6.461094 41 H 12.855855 5.801629 6.571198 6.164168 5.525082 42 H 11.886948 4.723459 3.644056 2.545337 6.708204 43 H 6.627447 5.173629 4.588837 5.253075 5.931916 44 H 11.130808 6.856393 4.779191 5.183892 7.045720 45 H 4.583613 6.843284 5.941687 7.040557 6.640519 46 H 4.598861 5.560006 4.382535 5.891394 3.820077 47 H 2.672892 8.957971 7.711640 9.079009 8.135892 48 H 2.673299 8.039771 6.607954 8.243061 6.067919 36 37 38 39 40 36 H 0.000000 37 H 1.774617 0.000000 38 H 3.979502 4.819492 0.000000 39 H 3.120483 4.662075 2.400220 0.000000 40 H 4.973155 6.189656 6.007017 4.954069 0.000000 41 H 4.497488 6.267383 4.736706 2.502279 4.302602 42 H 6.194855 7.013890 4.497333 5.228168 4.222186 43 H 6.849886 5.676577 6.555679 8.259210 9.372128 44 H 7.088666 8.241552 3.650839 4.469772 6.713243 45 H 7.966426 6.708545 7.408654 9.221005 11.205726 46 H 5.514241 4.982766 4.222369 5.846002 9.408265 47 H 9.697262 8.514747 8.751739 10.634273 13.287680 48 H 7.822178 7.245907 6.304185 7.902472 11.832059 41 42 43 44 45 41 H 0.000000 42 H 5.993070 0.000000 43 H 10.430945 7.579776 0.000000 44 H 5.416713 4.165996 9.274673 0.000000 45 H 11.588191 9.335444 2.285784 10.240908 0.000000 46 H 8.329711 7.910719 4.774686 7.378327 4.298200 47 H 13.102876 11.238608 4.719497 11.426427 2.460548 48 H 10.347043 10.110239 6.330494 8.969086 4.963077 46 47 48 46 H 0.000000 47 H 4.962005 0.000000 48 H 2.485941 4.306486 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865523 0.0629077 0.0602423 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.9248218641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.8705246669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000020 -0.000051 -0.000193 Rot= 1.000000 0.000019 -0.000006 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3488 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1353 251. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024567 A.U. after 7 cycles NFock= 7 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 0.000015556 -0.000007487 0.000041014 2 9 0.000003504 -0.000005549 -0.000000760 3 9 0.000014082 0.000000481 0.000001574 4 8 -0.000008024 -0.000027883 -0.000004310 5 7 -0.000001867 -0.000028707 -0.000042441 6 7 -0.000011416 0.000002906 -0.000027647 7 7 -0.000001823 -0.000001998 0.000028365 8 7 -0.000055317 0.000031977 0.000014413 9 7 0.000052491 0.000008390 -0.000006434 10 6 0.000040821 0.000041211 -0.000046161 11 6 -0.000017422 -0.000045170 0.000048752 12 6 0.000011268 -0.000011656 0.000023981 13 6 -0.000005148 -0.000020692 0.000066509 14 6 0.000000761 0.000012828 0.000002257 15 6 -0.000006807 0.000026264 -0.000051124 16 6 0.000002685 0.000008209 -0.000029038 17 6 -0.000025722 -0.000004282 -0.000030700 18 6 0.000023117 -0.000012775 0.000012082 19 6 0.000015557 -0.000003783 0.000018252 20 6 0.000034766 0.000016598 -0.000007642 21 6 0.000006341 0.000041454 0.000001940 22 6 -0.000021359 0.000000694 -0.000013287 23 6 -0.000038718 -0.000004589 0.000008951 24 6 -0.000020746 0.000007254 0.000008701 25 6 0.000016532 -0.000016868 0.000020947 26 6 0.000001077 -0.000013539 0.000031336 27 6 0.000010845 -0.000001650 -0.000022967 28 6 0.000038687 -0.000000300 0.000012780 29 6 -0.000016398 0.000013161 -0.000040836 30 6 0.000019159 -0.000004281 0.000017327 31 6 -0.000090572 -0.000009990 -0.000004227 32 1 -0.000002759 0.000010406 -0.000018219 33 1 -0.000002616 -0.000003238 0.000010428 34 1 0.000012517 0.000006714 0.000005250 35 1 0.000004313 -0.000002059 -0.000015624 36 1 0.000007190 0.000002514 0.000004887 37 1 -0.000001816 0.000006022 0.000004002 38 1 -0.000000351 0.000003279 -0.000001757 39 1 -0.000007952 0.000001052 -0.000002151 40 1 -0.000003794 -0.000000724 0.000002466 41 1 -0.000002849 0.000001493 -0.000003377 42 1 0.000011019 -0.000009823 -0.000011556 43 1 -0.000004155 -0.000008041 0.000004206 44 1 0.000001857 -0.000005722 0.000006623 45 1 0.000006221 0.000008942 -0.000017909 46 1 0.000008489 0.000003457 0.000000993 47 1 -0.000006415 -0.000003342 -0.000000598 48 1 -0.000004809 -0.000001162 0.000000729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090572 RMS 0.000020777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049680 RMS 0.000012033 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.19D-07 DEPred=-3.58D-07 R= 6.10D-01 Trust test= 6.10D-01 RLast= 6.04D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00218 0.00373 0.00537 0.00659 0.00891 Eigenvalues --- 0.01001 0.01189 0.01322 0.01511 0.01676 Eigenvalues --- 0.01699 0.01712 0.01797 0.01870 0.01989 Eigenvalues --- 0.02057 0.02062 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02171 0.02181 0.02189 0.02198 Eigenvalues --- 0.02202 0.02221 0.02225 0.02242 0.02249 Eigenvalues --- 0.02261 0.02400 0.02436 0.02501 0.02547 Eigenvalues --- 0.02586 0.02735 0.03978 0.04875 0.05124 Eigenvalues --- 0.05471 0.05645 0.05687 0.05909 0.06292 Eigenvalues --- 0.06436 0.07420 0.08100 0.09199 0.12694 Eigenvalues --- 0.14677 0.15946 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16015 0.16050 0.16109 0.16259 0.16880 Eigenvalues --- 0.17266 0.18793 0.20417 0.21968 0.22328 Eigenvalues --- 0.22550 0.22939 0.23347 0.23650 0.24128 Eigenvalues --- 0.24188 0.24511 0.24872 0.24984 0.24996 Eigenvalues --- 0.25066 0.25098 0.25245 0.25785 0.27287 Eigenvalues --- 0.27471 0.28213 0.29089 0.29381 0.29551 Eigenvalues --- 0.30957 0.32346 0.33154 0.34164 0.34401 Eigenvalues --- 0.34452 0.34495 0.34538 0.34813 0.35324 Eigenvalues --- 0.35341 0.35364 0.35391 0.35434 0.35478 Eigenvalues --- 0.35559 0.35786 0.35888 0.35892 0.36064 Eigenvalues --- 0.36616 0.39826 0.41171 0.41547 0.42236 Eigenvalues --- 0.42837 0.43341 0.44601 0.45406 0.45886 Eigenvalues --- 0.46548 0.47120 0.47361 0.47572 0.47624 Eigenvalues --- 0.47855 0.47998 0.48784 0.49445 0.52137 Eigenvalues --- 0.52711 0.53128 0.55164 0.56252 0.60285 Eigenvalues --- 0.62196 0.65216 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.53293405D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90465 0.24367 0.11062 -0.18756 -0.04028 RFO-DIIS coefs: -0.01081 -0.00579 -0.00586 -0.00864 Iteration 1 RMS(Cart)= 0.00127981 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30623 0.00003 -0.00007 0.00010 0.00003 3.30626 R2 3.23713 -0.00002 0.00005 -0.00008 -0.00004 3.23709 R3 2.55879 0.00000 -0.00001 -0.00000 -0.00002 2.55877 R4 2.53656 -0.00001 0.00001 -0.00002 -0.00000 2.53656 R5 2.66192 -0.00001 0.00002 -0.00002 0.00000 2.66192 R6 1.84547 0.00000 0.00002 -0.00001 0.00001 1.84548 R7 2.55260 -0.00004 0.00006 -0.00011 -0.00005 2.55255 R8 2.72970 0.00002 0.00000 0.00005 0.00005 2.72975 R9 2.53429 0.00003 -0.00005 0.00006 0.00002 2.53431 R10 2.45125 0.00001 -0.00001 0.00003 0.00002 2.45127 R11 2.59947 0.00003 -0.00004 0.00007 0.00002 2.59950 R12 2.50128 0.00001 -0.00000 0.00001 0.00001 2.50128 R13 2.50125 0.00001 0.00002 -0.00001 0.00001 2.50126 R14 2.55765 0.00001 -0.00004 0.00004 0.00001 2.55766 R15 2.19846 0.00005 -0.00002 0.00005 0.00002 2.19848 R16 2.94150 -0.00000 -0.00006 0.00004 -0.00002 2.94148 R17 2.92855 0.00003 -0.00007 0.00015 0.00008 2.92862 R18 2.89456 0.00001 -0.00008 0.00012 0.00004 2.89460 R19 2.89074 -0.00001 0.00003 -0.00004 -0.00001 2.89073 R20 2.83965 -0.00002 0.00005 -0.00006 -0.00001 2.83963 R21 2.06921 -0.00001 0.00005 -0.00008 -0.00003 2.06918 R22 2.06456 -0.00000 0.00000 -0.00001 -0.00001 2.06456 R23 2.05761 -0.00000 0.00002 -0.00002 -0.00001 2.05760 R24 2.63666 -0.00002 -0.00000 -0.00000 -0.00000 2.63666 R25 2.63769 0.00004 -0.00006 0.00010 0.00004 2.63773 R26 2.06158 0.00001 -0.00002 0.00004 0.00002 2.06159 R27 2.06588 -0.00001 0.00001 -0.00003 -0.00002 2.06586 R28 2.06567 -0.00000 0.00000 -0.00002 -0.00001 2.06566 R29 2.61868 -0.00001 -0.00000 -0.00002 -0.00002 2.61867 R30 2.63039 -0.00002 0.00003 -0.00004 -0.00001 2.63038 R31 2.04917 -0.00000 0.00001 -0.00001 -0.00001 2.04916 R32 2.59517 0.00000 0.00000 0.00001 0.00001 2.59518 R33 2.77371 -0.00000 0.00001 0.00001 0.00002 2.77372 R34 2.62438 0.00001 0.00000 0.00002 0.00003 2.62440 R35 2.04815 0.00000 -0.00001 0.00001 0.00001 2.04816 R36 2.62263 0.00002 -0.00003 0.00005 0.00002 2.62265 R37 2.04957 0.00001 -0.00001 0.00002 0.00001 2.04958 R38 2.04240 -0.00001 0.00002 -0.00004 -0.00002 2.04238 R39 2.04310 0.00000 -0.00000 0.00001 0.00000 2.04310 R40 2.65200 0.00002 -0.00003 0.00007 0.00004 2.65204 R41 2.65209 0.00002 -0.00003 0.00008 0.00005 2.65214 R42 2.04313 -0.00001 0.00002 -0.00003 -0.00001 2.04312 R43 2.61870 0.00001 -0.00002 0.00001 -0.00000 2.61869 R44 2.05113 -0.00002 0.00003 -0.00006 -0.00003 2.05109 R45 2.61985 -0.00001 0.00001 -0.00004 -0.00002 2.61983 R46 2.04995 -0.00001 0.00001 -0.00003 -0.00002 2.04993 R47 2.65165 0.00002 -0.00001 0.00005 0.00004 2.65168 R48 2.05084 -0.00000 0.00001 -0.00001 -0.00000 2.05084 R49 2.64992 0.00002 -0.00003 0.00006 0.00003 2.64995 R50 2.05102 -0.00000 0.00001 -0.00001 0.00000 2.05102 R51 2.70011 -0.00003 0.00004 -0.00009 -0.00005 2.70005 A1 1.56166 -0.00001 0.00004 -0.00005 -0.00001 1.56165 A2 1.86031 0.00000 0.00005 -0.00010 -0.00005 1.86027 A3 2.09129 0.00002 0.00007 0.00003 0.00010 2.09139 A4 1.91243 -0.00002 -0.00001 -0.00000 -0.00002 1.91241 A5 2.26722 0.00000 -0.00003 0.00006 0.00002 2.26724 A6 1.95590 -0.00002 0.00005 -0.00008 -0.00003 1.95587 A7 1.79074 0.00000 0.00011 -0.00014 -0.00002 1.79071 A8 1.79045 -0.00005 0.00019 -0.00029 -0.00011 1.79035 A9 1.87894 0.00001 -0.00003 -0.00000 -0.00004 1.87890 A10 1.90053 0.00002 0.00002 0.00012 0.00015 1.90068 A11 1.93620 -0.00000 0.00004 0.00004 0.00009 1.93628 A12 1.92273 -0.00002 0.00006 -0.00013 -0.00007 1.92266 A13 1.90904 -0.00001 0.00005 -0.00014 -0.00010 1.90894 A14 1.91614 0.00001 -0.00013 0.00010 -0.00003 1.91610 A15 1.94062 0.00001 0.00002 -0.00000 0.00002 1.94064 A16 1.94574 -0.00001 0.00004 -0.00005 -0.00002 1.94572 A17 1.85774 -0.00001 0.00003 -0.00005 -0.00002 1.85772 A18 1.92563 -0.00000 0.00001 -0.00000 0.00001 1.92563 A19 1.90788 0.00000 -0.00003 0.00002 -0.00001 1.90787 A20 1.88384 0.00001 -0.00007 0.00009 0.00002 1.88386 A21 1.91765 0.00003 -0.00004 0.00018 0.00013 1.91779 A22 1.90207 -0.00001 0.00007 -0.00005 0.00001 1.90209 A23 1.88277 -0.00002 -0.00005 -0.00003 -0.00009 1.88268 A24 1.89871 -0.00001 0.00005 0.00001 0.00006 1.89877 A25 1.95495 -0.00000 -0.00010 0.00004 -0.00005 1.95489 A26 1.90708 -0.00000 0.00008 -0.00015 -0.00007 1.90701 A27 2.14283 -0.00000 -0.00011 0.00007 -0.00004 2.14279 A28 2.10573 0.00001 0.00006 -0.00001 0.00005 2.10578 A29 2.03458 -0.00001 0.00005 -0.00006 -0.00001 2.03457 A30 1.92203 0.00002 -0.00008 0.00017 0.00010 1.92212 A31 1.92863 -0.00000 0.00003 -0.00006 -0.00003 1.92860 A32 1.92311 -0.00001 0.00004 -0.00011 -0.00006 1.92304 A33 1.89875 -0.00000 0.00002 -0.00001 0.00000 1.89876 A34 1.89659 -0.00000 -0.00001 0.00002 0.00000 1.89659 A35 1.89408 0.00000 0.00001 -0.00001 -0.00000 1.89407 A36 1.98363 0.00001 -0.00004 0.00006 0.00002 1.98365 A37 2.12142 -0.00003 0.00010 -0.00014 -0.00004 2.12138 A38 2.17807 0.00003 -0.00006 0.00008 0.00002 2.17809 A39 2.08189 -0.00001 -0.00003 0.00002 -0.00001 2.08187 A40 2.04584 -0.00000 0.00007 -0.00007 0.00000 2.04584 A41 2.15543 0.00001 -0.00004 0.00005 0.00001 2.15545 A42 2.13205 0.00000 -0.00002 0.00003 0.00001 2.13206 A43 2.05714 0.00001 -0.00001 0.00005 0.00004 2.05718 A44 2.09398 -0.00001 0.00004 -0.00008 -0.00005 2.09393 A45 2.00206 0.00000 -0.00000 0.00001 0.00000 2.00206 A46 2.07424 0.00000 -0.00002 0.00004 0.00002 2.07427 A47 2.20679 -0.00000 0.00003 -0.00005 -0.00002 2.20676 A48 2.04869 -0.00000 0.00001 -0.00001 -0.00000 2.04869 A49 2.11154 0.00000 -0.00000 0.00002 0.00002 2.11155 A50 2.12295 -0.00000 -0.00001 -0.00001 -0.00001 2.12294 A51 2.06659 -0.00000 -0.00000 -0.00000 -0.00001 2.06658 A52 2.12251 0.00000 -0.00000 0.00000 -0.00000 2.12251 A53 2.09408 0.00000 0.00001 0.00000 0.00001 2.09409 A54 1.92699 0.00003 -0.00010 0.00017 0.00007 1.92706 A55 2.14135 -0.00003 0.00010 -0.00016 -0.00006 2.14129 A56 2.21482 -0.00000 -0.00000 -0.00001 -0.00001 2.21480 A57 1.92151 0.00002 -0.00004 0.00007 0.00002 1.92153 A58 2.10950 -0.00002 0.00003 -0.00009 -0.00006 2.10944 A59 2.25210 0.00000 0.00002 0.00002 0.00004 2.25214 A60 2.06880 0.00001 -0.00002 0.00002 0.00000 2.06880 A61 2.08538 -0.00000 0.00001 -0.00002 -0.00000 2.08537 A62 2.12901 -0.00001 0.00001 -0.00001 0.00000 2.12901 A63 2.12490 -0.00000 0.00003 -0.00005 -0.00002 2.12488 A64 2.08225 -0.00000 -0.00001 0.00003 0.00002 2.08226 A65 2.07603 0.00000 -0.00002 0.00003 0.00001 2.07604 A66 2.00394 0.00003 -0.00018 0.00027 0.00008 2.00402 A67 2.12243 -0.00002 0.00009 -0.00015 -0.00006 2.12236 A68 2.15680 -0.00001 0.00009 -0.00011 -0.00002 2.15678 A69 2.10801 -0.00000 0.00001 -0.00001 -0.00000 2.10801 A70 2.09929 0.00001 -0.00001 0.00005 0.00004 2.09933 A71 2.07581 -0.00000 0.00000 -0.00004 -0.00004 2.07577 A72 2.10810 0.00001 -0.00001 0.00003 0.00002 2.10812 A73 2.07325 0.00000 -0.00002 0.00004 0.00002 2.07327 A74 2.10183 -0.00001 0.00003 -0.00007 -0.00003 2.10180 A75 2.08958 -0.00001 0.00004 -0.00008 -0.00004 2.08955 A76 2.10182 0.00000 0.00001 -0.00002 -0.00001 2.10180 A77 2.09177 0.00001 -0.00005 0.00010 0.00005 2.09182 A78 2.08935 -0.00002 0.00005 -0.00010 -0.00005 2.08930 A79 2.10243 0.00000 -0.00001 0.00000 -0.00000 2.10242 A80 2.09141 0.00001 -0.00004 0.00009 0.00005 2.09146 A81 2.09527 0.00002 -0.00007 0.00013 0.00006 2.09534 A82 2.09324 -0.00000 0.00004 -0.00007 -0.00002 2.09322 A83 2.09467 -0.00002 0.00002 -0.00006 -0.00004 2.09463 A84 3.14181 -0.00005 -0.00035 -0.00027 -0.00061 3.14120 A85 3.14108 0.00000 -0.00001 0.00017 0.00016 3.14124 D1 0.00514 0.00000 0.00010 -0.00007 0.00003 0.00517 D2 -3.12488 -0.00000 0.00001 -0.00011 -0.00009 -3.12498 D3 -0.00444 -0.00000 0.00000 -0.00007 -0.00007 -0.00451 D4 3.12536 0.00000 -0.00000 0.00010 0.00010 3.12546 D5 -2.85074 0.00000 -0.00055 0.00006 -0.00049 -2.85123 D6 -0.76639 -0.00001 -0.00049 -0.00002 -0.00051 -0.76691 D7 1.34426 0.00001 -0.00062 0.00022 -0.00040 1.34386 D8 3.00414 0.00001 0.00018 0.00025 0.00043 3.00457 D9 0.01389 -0.00000 0.00006 -0.00028 -0.00023 0.01366 D10 -1.01310 -0.00001 0.00053 -0.00055 -0.00002 -1.01313 D11 1.06575 0.00000 0.00060 -0.00046 0.00014 1.06589 D12 3.13444 -0.00002 0.00071 -0.00069 0.00002 3.13445 D13 1.94225 0.00000 0.00068 0.00010 0.00078 1.94303 D14 -2.26208 0.00001 0.00075 0.00019 0.00094 -2.26114 D15 -0.19340 -0.00000 0.00085 -0.00004 0.00082 -0.19258 D16 -0.02126 0.00000 -0.00005 0.00035 0.00030 -0.02096 D17 3.12855 0.00000 -0.00001 0.00014 0.00013 3.12868 D18 -2.99152 -0.00001 -0.00019 -0.00025 -0.00045 -2.99197 D19 0.15830 -0.00001 -0.00016 -0.00046 -0.00062 0.15768 D20 -0.00427 -0.00000 -0.00018 0.00020 0.00002 -0.00426 D21 3.12531 0.00000 -0.00009 0.00023 0.00015 3.12546 D22 0.00073 -0.00000 0.00019 -0.00026 -0.00007 0.00066 D23 -3.12708 -0.00000 0.00002 -0.00011 -0.00008 -3.12717 D24 -0.00243 -0.00000 -0.00005 0.00013 0.00009 -0.00234 D25 3.13188 0.00000 -0.00002 0.00015 0.00014 3.13202 D26 0.01825 -0.00001 0.00002 -0.00025 -0.00023 0.01803 D27 -3.13199 -0.00000 -0.00002 -0.00003 -0.00005 -3.13204 D28 -0.00976 0.00000 0.00002 0.00007 0.00009 -0.00968 D29 3.13927 0.00000 -0.00001 0.00005 0.00004 3.13931 D30 -0.93185 0.00001 0.00035 0.00013 0.00048 -0.93137 D31 1.22492 0.00001 0.00040 0.00009 0.00049 1.22541 D32 -3.00814 0.00001 0.00035 0.00014 0.00049 -3.00765 D33 -3.00201 -0.00000 0.00031 0.00005 0.00036 -3.00165 D34 -0.84524 -0.00000 0.00036 0.00001 0.00037 -0.84487 D35 1.20489 -0.00000 0.00031 0.00006 0.00038 1.20527 D36 1.17351 0.00001 0.00041 0.00010 0.00051 1.17401 D37 -2.95291 0.00001 0.00046 0.00006 0.00052 -2.95239 D38 -0.90278 0.00001 0.00041 0.00011 0.00052 -0.90226 D39 1.23879 0.00001 0.00002 0.00008 0.00011 1.23890 D40 -0.84212 -0.00000 -0.00006 0.00003 -0.00003 -0.84215 D41 -2.95214 0.00001 -0.00014 0.00019 0.00005 -2.95209 D42 -2.98752 0.00001 0.00003 0.00008 0.00011 -2.98741 D43 1.21475 0.00000 -0.00006 0.00003 -0.00003 1.21473 D44 -0.89526 0.00001 -0.00013 0.00019 0.00005 -0.89521 D45 -0.88411 -0.00001 0.00004 -0.00011 -0.00007 -0.88419 D46 -2.96503 -0.00001 -0.00005 -0.00016 -0.00021 -2.96524 D47 1.20814 -0.00001 -0.00012 -0.00001 -0.00013 1.20801 D48 -3.05310 -0.00001 -0.00018 -0.00013 -0.00030 -3.05340 D49 0.07828 -0.00001 -0.00016 -0.00011 -0.00028 0.07801 D50 1.16000 -0.00001 -0.00019 -0.00006 -0.00025 1.15975 D51 -1.99181 -0.00001 -0.00018 -0.00005 -0.00022 -1.99203 D52 -0.95168 0.00001 -0.00021 0.00012 -0.00009 -0.95177 D53 2.17970 0.00002 -0.00020 0.00014 -0.00006 2.17964 D54 1.11589 0.00000 -0.00013 0.00013 -0.00000 1.11589 D55 -0.98229 -0.00000 -0.00011 0.00007 -0.00004 -0.98233 D56 -3.07534 0.00000 -0.00017 0.00019 0.00002 -3.07531 D57 -1.05231 0.00000 -0.00019 0.00019 0.00000 -1.05231 D58 3.13269 0.00000 -0.00018 0.00014 -0.00004 3.13265 D59 1.03965 0.00001 -0.00023 0.00026 0.00003 1.03967 D60 -3.12132 -0.00000 -0.00009 0.00007 -0.00002 -3.12134 D61 1.06369 -0.00001 -0.00008 0.00002 -0.00006 1.06363 D62 -1.02936 -0.00000 -0.00013 0.00014 0.00000 -1.02935 D63 1.88150 -0.00001 -0.00070 0.00001 -0.00068 1.88082 D64 -1.24719 -0.00001 -0.00080 -0.00003 -0.00082 -1.24801 D65 -2.23643 -0.00000 -0.00064 -0.00003 -0.00066 -2.23710 D66 0.91806 -0.00000 -0.00074 -0.00006 -0.00080 0.91726 D67 -0.15279 0.00000 -0.00071 0.00005 -0.00066 -0.15345 D68 3.00171 -0.00000 -0.00081 0.00001 -0.00080 3.00091 D69 -0.00610 -0.00000 -0.00010 0.00004 -0.00005 -0.00615 D70 3.12720 0.00000 0.00000 -0.00001 -0.00001 3.12719 D71 -3.13787 -0.00000 -0.00011 0.00003 -0.00008 -3.13795 D72 -0.00457 -0.00000 -0.00001 -0.00003 -0.00004 -0.00461 D73 -3.12954 0.00000 -0.00004 0.00009 0.00005 -3.12949 D74 0.01880 -0.00000 -0.00001 0.00003 0.00003 0.01882 D75 0.00245 0.00000 -0.00003 0.00011 0.00008 0.00253 D76 -3.13239 0.00000 0.00001 0.00005 0.00005 -3.13234 D77 3.13651 0.00000 0.00012 -0.00009 0.00003 3.13654 D78 -0.00261 0.00000 0.00008 -0.00006 0.00002 -0.00259 D79 0.00305 -0.00000 0.00002 -0.00004 -0.00001 0.00304 D80 -3.13607 -0.00000 -0.00001 -0.00001 -0.00002 -3.13609 D81 0.00099 -0.00000 0.00004 -0.00011 -0.00007 0.00092 D82 -3.14099 -0.00000 -0.00002 0.00001 -0.00000 -3.14099 D83 3.13569 -0.00000 0.00001 -0.00005 -0.00004 3.13565 D84 -0.00628 0.00000 -0.00005 0.00007 0.00002 -0.00626 D85 0.00314 0.00000 -0.00011 0.00020 0.00009 0.00323 D86 -3.12543 -0.00000 -0.00010 0.00001 -0.00009 -3.12552 D87 3.12973 0.00000 0.00008 0.00003 0.00011 3.12984 D88 0.00117 -0.00000 0.00008 -0.00016 -0.00008 0.00109 D89 -2.96061 -0.00001 -0.00042 -0.00038 -0.00080 -2.96141 D90 0.18341 -0.00001 -0.00034 -0.00057 -0.00091 0.18250 D91 0.19654 -0.00000 -0.00061 -0.00020 -0.00081 0.19572 D92 -2.94263 -0.00001 -0.00053 -0.00039 -0.00092 -2.94355 D93 -3.14093 -0.00000 0.00006 -0.00010 -0.00004 -3.14096 D94 0.00071 0.00000 -0.00000 0.00004 0.00003 0.00074 D95 -0.00182 -0.00000 0.00009 -0.00012 -0.00003 -0.00185 D96 3.13982 0.00000 0.00003 0.00001 0.00004 3.13985 D97 3.13899 0.00000 -0.00009 0.00017 0.00008 3.13907 D98 -0.00265 0.00000 -0.00003 0.00004 0.00001 -0.00264 D99 -0.00222 0.00000 -0.00003 0.00005 0.00002 -0.00221 D100 3.13932 -0.00000 0.00003 -0.00008 -0.00005 3.13927 D101 -3.13080 -0.00000 0.00003 -0.00015 -0.00013 -3.13093 D102 0.02412 -0.00000 0.00001 -0.00019 -0.00018 0.02394 D103 0.00838 0.00000 -0.00006 0.00004 -0.00002 0.00836 D104 -3.11989 -0.00000 -0.00007 -0.00000 -0.00007 -3.11997 D105 3.13253 0.00000 -0.00004 0.00015 0.00012 3.13265 D106 -0.00554 0.00000 -0.00004 0.00016 0.00012 -0.00541 D107 -0.00670 -0.00000 0.00005 -0.00003 0.00002 -0.00669 D108 3.13841 -0.00000 0.00004 -0.00002 0.00002 3.13844 D109 -0.00439 -0.00000 0.00003 -0.00002 0.00001 -0.00438 D110 -3.13948 0.00000 -0.00000 0.00000 -0.00000 -3.13948 D111 3.12406 0.00000 0.00005 0.00002 0.00006 3.12412 D112 -0.01103 0.00000 0.00001 0.00004 0.00005 -0.01098 D113 0.00107 0.00000 -0.00001 0.00001 0.00000 0.00108 D114 -3.13825 -0.00000 -0.00000 -0.00001 -0.00001 -3.13826 D115 3.13908 0.00000 -0.00001 0.00000 -0.00000 3.13908 D116 -0.00024 -0.00000 0.00000 -0.00002 -0.00002 -0.00026 D117 -0.00138 0.00000 0.00001 0.00000 0.00001 -0.00137 D118 -3.14013 0.00000 -0.00001 0.00003 0.00002 -3.14012 D119 3.13375 -0.00000 0.00004 -0.00002 0.00002 3.13377 D120 -0.00501 0.00000 0.00002 0.00000 0.00003 -0.00498 D121 0.00302 -0.00000 -0.00002 0.00000 -0.00001 0.00301 D122 -3.14141 -0.00000 0.00000 -0.00002 -0.00002 -3.14143 D123 -3.14083 0.00000 -0.00003 0.00003 0.00000 -3.14082 D124 -0.00207 -0.00000 -0.00001 0.00000 -0.00001 -0.00208 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.006188 0.000006 NO RMS Displacement 0.001280 0.000004 NO Predicted change in Energy=-1.203190D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758342 -1.640168 2.626731 2 9 0 -3.561197 -1.002202 1.756678 3 9 0 -6.955421 -0.903009 -1.472637 4 8 0 -0.769650 0.268754 -1.209151 5 7 0 -2.130784 1.985872 0.759839 6 7 0 1.554349 -1.071740 0.258589 7 7 0 -1.849669 2.695071 -0.354853 8 7 0 -3.719377 3.485188 0.628932 9 7 0 8.607356 0.942202 -1.740420 10 6 0 -1.496257 -0.218684 -0.105213 11 6 0 -0.874382 -1.586096 0.302645 12 6 0 -1.374278 0.793055 1.062377 13 6 0 -2.971428 -0.418731 -0.465941 14 6 0 -0.802529 -2.539106 -0.891767 15 6 0 0.487308 -1.411018 0.913513 16 6 0 -3.933882 -0.795003 0.471530 17 6 0 -3.418357 -0.215741 -1.772609 18 6 0 2.653226 -0.967589 1.079492 19 6 0 -5.274748 -0.964097 0.165331 20 6 0 -4.753667 -0.374736 -2.131999 21 6 0 -3.252484 2.459005 1.322408 22 6 0 2.408584 -1.238725 2.403354 23 6 0 -5.661792 -0.746434 -1.150539 24 6 0 3.939853 -0.572723 0.493761 25 6 0 -2.830994 3.582716 -0.387485 26 6 0 5.137604 -0.652128 1.220820 27 6 0 3.977106 -0.100130 -0.827203 28 6 0 6.339582 -0.262093 0.652109 29 6 0 5.173902 0.291071 -1.407390 30 6 0 6.362828 0.213306 -0.667912 31 6 0 7.599909 0.614959 -1.259347 32 1 0 -1.534293 -2.011268 1.065984 33 1 0 -0.322593 1.061356 1.187141 34 1 0 -1.754194 0.384671 1.997496 35 1 0 -0.131530 -2.137668 -1.652541 36 1 0 -1.793462 -2.675587 -1.332821 37 1 0 -0.426683 -3.514977 -0.573511 38 1 0 -0.980953 1.219247 -1.284245 39 1 0 -2.686282 0.068748 -2.520265 40 1 0 -5.989057 -1.252708 0.927678 41 1 0 -5.091184 -0.215203 -3.150316 42 1 0 -3.677457 2.036477 2.221827 43 1 0 3.091629 -1.213883 3.241056 44 1 0 -2.897193 4.325586 -1.170231 45 1 0 5.136746 -1.033294 2.237082 46 1 0 3.050200 -0.042619 -1.387809 47 1 0 7.262699 -0.327767 1.218966 48 1 0 5.196151 0.658661 -2.428358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452237 0.000000 3 F 8.766434 4.686050 0.000000 4 O 4.548927 4.266639 6.301287 0.000000 5 N 4.998050 3.459531 6.050348 2.945862 0.000000 6 N 2.562193 5.330846 8.685724 3.058130 4.814608 7 N 5.872467 4.588869 6.345417 2.789853 1.350750 8 N 7.092986 4.629633 5.843359 4.735492 2.188313 9 N 9.345998 12.809532 15.674073 9.416158 11.074665 10 C 3.816721 2.888688 5.669270 1.408628 2.451735 11 C 2.840791 3.110325 6.371598 2.395196 3.813991 12 C 3.593863 2.913352 6.360195 2.408382 1.444521 13 C 4.996770 2.372404 4.137652 2.423391 2.826894 14 C 3.952750 4.121479 6.393145 2.825932 4.996748 15 C 1.749595 4.155533 7.832369 2.984507 4.291490 16 C 5.232223 1.354042 3.594600 3.737463 3.326793 17 C 6.231212 3.618673 3.615680 2.750976 3.594195 18 C 2.537104 6.251307 9.942013 4.299129 5.631328 19 C 6.550858 2.338823 2.347623 4.868781 4.352042 20 C 7.391149 4.115521 2.358295 4.139821 4.562314 21 C 5.881429 3.501978 5.729499 4.167788 1.341100 22 C 1.712995 6.009361 10.140049 5.042208 5.805603 23 C 7.502310 3.595807 1.342289 4.996709 4.856239 24 C 3.976307 7.618738 11.076227 5.078131 6.593166 25 C 7.017646 5.113913 6.189522 3.988310 2.087237 26 C 4.704332 8.722318 12.391888 6.453559 7.746031 27 C 4.966067 8.019738 10.980953 4.776364 6.646534 28 C 6.078525 9.989658 13.478962 7.367990 8.764248 29 C 6.284981 9.380077 12.188132 5.946899 7.805618 30 C 6.760200 10.287973 13.389156 7.153199 8.793288 31 C 8.185001 11.673985 14.635824 8.376867 10.032093 32 H 2.798182 2.367196 6.087813 3.310501 4.052981 33 H 3.246394 3.882165 7.411312 2.563258 2.075300 34 H 3.287666 2.290561 6.383784 3.356390 2.058509 35 H 4.399039 4.967361 6.937020 2.528766 5.178820 36 H 4.823054 3.933206 5.459616 3.119716 5.120763 37 H 3.893680 4.644243 7.089091 3.852049 5.911101 38 H 5.147537 4.565053 6.343007 0.976588 2.467409 39 H 6.424749 4.494959 4.501931 2.330772 3.839664 40 H 6.968809 2.577692 2.611065 5.841498 5.040124 41 H 8.343965 5.199886 2.600589 4.762141 5.375687 42 H 5.775637 3.076272 5.747581 4.832370 2.128889 43 H 2.450171 6.819698 11.102196 6.075527 6.608212 44 H 7.960533 6.114984 6.625623 4.581031 3.128389 45 H 4.437403 8.711256 12.649090 6.961132 8.007159 46 H 4.890941 7.383710 10.042904 3.836681 5.964039 47 H 6.783130 10.858210 14.482077 8.412504 9.685104 48 H 7.108635 9.847037 12.288731 6.101579 8.100004 6 7 8 9 10 6 N 0.000000 7 N 5.113953 0.000000 8 N 6.979609 2.255643 0.000000 9 N 7.602428 10.693069 12.807379 0.000000 10 C 3.188457 2.945706 4.381769 10.300707 0.000000 11 C 2.482990 4.439806 5.823949 10.023461 1.556564 12 C 3.563761 2.419132 3.596518 10.368748 1.549761 13 C 4.629690 3.311562 4.122955 11.727945 1.531755 14 C 3.005221 5.364828 6.863865 10.069045 2.546426 15 C 1.297155 4.891849 6.461426 8.860936 2.528635 16 C 5.499328 4.148188 4.288452 12.852753 2.570368 17 C 5.439330 3.597727 4.422091 12.081376 2.544540 18 C 1.375594 5.979004 7.787188 6.859364 4.379794 19 C 6.830582 5.038975 4.736058 14.141382 3.860807 20 C 6.781725 4.584230 4.857109 13.431478 3.839653 21 C 6.058343 2.199277 1.323612 12.342504 3.506059 22 C 2.314653 6.419905 7.938251 7.768661 4.751966 23 C 7.359631 5.197052 4.984588 14.380822 4.326998 24 C 2.448460 6.702029 8.668836 5.391859 5.480457 25 C 6.427488 1.323623 1.353455 11.816878 4.038791 26 C 3.733855 7.906229 9.793560 4.832185 6.778963 27 C 2.827140 6.479781 8.614562 4.833181 5.522049 28 C 4.869173 8.764852 10.734305 3.509604 7.872471 29 C 4.211165 7.497840 9.666406 3.510483 6.815170 30 C 5.062729 8.585003 10.678852 2.592194 7.891037 31 C 6.457390 9.717999 11.829203 1.163387 9.206912 32 H 3.327808 4.926243 5.930990 10.929407 2.141614 33 H 2.989184 2.716381 4.210071 9.398341 2.164756 34 H 4.011407 3.298577 3.917668 11.029261 2.202715 35 H 2.762392 5.290686 7.049417 9.266146 2.817660 36 H 4.038904 5.459262 6.746316 11.019598 2.762558 37 H 3.253657 6.374746 7.828793 10.141104 3.496976 38 H 3.749229 1.948459 4.036546 9.603152 1.929585 39 H 5.196701 3.505210 4.759915 11.354178 2.707628 40 H 7.575183 5.862114 5.261973 14.999722 4.724545 41 H 7.517805 5.176072 5.464198 13.819457 4.711280 42 H 6.394303 3.227047 2.153563 12.954284 3.906213 43 H 3.358353 7.254440 8.677226 7.738673 5.765122 44 H 7.140650 2.102553 2.149242 12.005293 4.873117 45 H 4.092613 8.332396 10.071432 5.636332 7.081431 46 H 2.450977 5.707071 7.895558 5.654750 4.727189 47 H 5.836187 9.728808 11.640135 3.489827 8.859157 48 H 4.845275 7.621677 9.839863 3.491415 7.138281 11 12 13 14 15 11 C 0.000000 12 C 2.547047 0.000000 13 C 2.520132 2.520926 0.000000 14 C 1.529709 3.904980 3.062914 0.000000 15 C 1.502669 2.888876 3.853620 2.489036 0.000000 16 C 3.164631 3.069625 1.395260 3.834820 4.485727 17 C 3.557577 3.637729 1.395827 3.607834 4.888575 18 C 3.664705 4.395560 5.858869 4.277589 2.217065 19 C 4.446229 4.371034 2.449737 4.857865 5.827590 20 C 4.737482 4.794585 2.440095 4.672704 6.149541 21 C 4.801888 2.524017 3.399786 5.990489 5.397251 22 C 3.912993 4.498488 6.152217 4.781219 2.437337 23 C 5.073073 5.064563 2.795375 5.185853 6.520232 24 C 4.923445 5.516218 6.979295 5.317569 3.577568 25 C 5.569670 3.465015 4.004679 6.468823 6.135235 26 C 6.152993 6.672200 8.285894 6.580949 4.721821 27 C 5.198229 5.745050 6.965209 5.366347 4.114269 28 C 7.342778 7.796492 9.379205 7.653633 5.969713 29 C 6.559704 7.016438 8.230222 6.632760 5.499806 30 C 7.520442 7.949391 9.357810 7.679077 6.297703 31 C 8.893710 9.271362 10.651346 8.982439 7.708112 32 H 1.094962 2.808887 2.635968 2.155662 2.114337 33 H 2.845313 1.092516 3.455381 4.185155 2.615998 34 H 2.744178 1.088835 2.862802 4.219239 3.069829 35 H 2.163056 4.183819 3.525307 1.090949 2.737812 36 H 2.169434 4.236055 2.689328 1.093208 3.441956 37 H 2.165332 4.704594 4.009244 1.093101 2.733727 38 H 3.224829 2.417225 2.704549 3.783000 3.728837 39 H 3.740362 3.883464 2.130538 3.605750 4.904306 40 H 5.163498 5.049701 3.426919 5.644933 6.478315 41 H 5.619937 5.707780 3.426464 5.375325 7.004588 42 H 4.966238 2.862701 3.708182 6.236637 5.562569 43 H 4.949954 5.358989 7.150856 5.831029 3.498399 44 H 6.419432 4.447762 4.796882 7.182559 6.978930 45 H 6.338872 6.863593 8.568927 6.879837 4.848895 46 H 4.543380 5.126184 6.103385 4.617578 3.706348 47 H 8.284632 8.710805 10.372297 8.625144 6.868235 48 H 7.024862 7.441359 8.468837 6.969289 6.133912 16 17 18 19 20 16 C 0.000000 17 C 2.374336 0.000000 18 C 6.617355 6.750102 0.000000 19 C 1.385739 2.786007 7.980506 0.000000 20 C 2.761710 1.391939 8.094888 2.428292 0.000000 21 C 3.431744 4.094009 6.832127 4.140774 4.713446 22 C 6.644976 7.241437 1.373308 8.007356 8.521370 23 C 2.370473 2.387804 8.611706 1.388774 1.387846 24 C 7.876903 7.707602 1.467791 9.228755 9.083562 25 C 4.595507 4.085564 7.275573 5.191440 4.733014 26 C 9.103499 9.074994 2.508311 10.470360 10.447755 27 C 8.046942 7.456542 2.478030 9.344964 8.832004 28 C 10.288861 10.054789 3.777513 11.645704 11.437837 29 C 9.362779 8.614938 3.758007 10.640639 9.976221 30 C 10.408518 9.852717 4.267211 11.726626 11.227903 31 C 11.747862 11.061450 5.695990 13.049135 12.423842 32 H 2.755123 3.851133 4.315642 3.987323 4.823868 33 H 4.123054 4.469323 3.603291 5.447053 5.719568 34 H 2.910539 4.164568 4.700712 4.191695 5.160065 35 H 4.557665 3.809390 4.072831 5.579840 4.970107 36 H 3.372489 2.980695 5.339433 4.158486 3.833460 37 H 4.559694 4.612256 4.325210 5.527803 5.568912 38 H 3.982429 2.870301 4.855591 5.030402 4.182444 39 H 3.354610 1.084369 6.522468 3.870316 2.149769 40 H 2.154370 3.869800 8.648317 1.083839 3.414477 41 H 3.846204 2.167124 8.856254 3.404123 1.084590 42 H 3.338648 4.592944 7.099781 3.972904 5.091953 43 H 7.563301 8.277260 2.219282 8.917328 9.545813 44 H 5.476362 4.610653 7.992879 5.951239 5.144368 45 H 9.243930 9.483449 2.740840 10.615844 10.832490 46 H 7.266403 6.482304 2.664720 8.518575 7.846302 47 H 11.231224 11.092656 4.655756 12.597723 12.474944 48 H 9.689169 8.683567 4.627761 10.908725 10.007727 21 22 23 24 25 21 C 0.000000 22 C 6.847579 0.000000 23 C 4.711165 8.831958 0.000000 24 C 7.849060 2.536709 9.742971 0.000000 25 C 2.089046 7.647761 5.228499 7.993037 0.000000 26 C 8.948912 3.031507 11.057088 1.403398 9.166193 27 C 7.964732 3.767382 9.665951 1.403453 7.752866 28 C 9.993068 4.412870 12.145662 2.424926 9.998139 29 C 9.118975 4.950660 10.888281 2.425570 8.715130 30 C 10.072674 5.213168 12.072511 2.799667 9.795812 31 C 11.306653 6.618262 13.331840 4.228473 10.879865 32 H 4.795965 4.234579 4.852734 5.688860 5.923400 33 H 3.248996 3.772119 6.102450 4.617298 3.889573 34 H 2.646409 4.486519 5.143816 5.966573 4.132206 35 H 6.302387 4.869349 5.724626 4.861258 6.450602 36 H 5.961797 5.803513 4.326528 6.374115 6.413773 37 H 6.875181 4.699126 5.950139 5.372389 7.496169 38 H 3.673077 5.579335 5.078586 5.530533 3.132542 39 H 4.560707 7.204802 3.375549 7.307634 4.113108 40 H 4.628333 8.526323 2.163886 9.961623 5.923204 41 H 5.526071 9.388150 2.146371 9.745088 5.212090 42 H 1.080781 6.913739 4.801566 8.235141 3.148946 43 H 7.577538 1.081162 9.804437 2.945878 8.441038 44 H 3.134263 8.478404 5.776572 8.573652 1.081171 45 H 9.133014 2.740934 11.321073 2.164219 9.575008 46 H 7.302549 4.026818 8.743595 2.147743 6.980841 47 H 10.878688 5.078883 13.146570 3.409872 10.943271 48 H 9.417479 5.892032 11.022796 3.410772 8.783525 26 27 28 29 30 26 C 0.000000 27 C 2.417821 0.000000 28 C 1.385753 2.792113 0.000000 29 C 2.792567 1.386354 2.430295 0.000000 30 C 2.411941 2.411491 1.403211 1.402291 0.000000 31 C 3.717484 3.717903 2.451797 2.452005 1.428807 32 H 6.810686 6.132872 8.076436 7.511207 8.385681 33 H 5.722841 4.888153 6.813395 6.126695 6.989655 34 H 7.012493 6.407945 8.230284 7.720138 8.545164 35 H 6.182783 4.659789 7.120708 5.840076 6.976622 36 H 7.658664 6.339406 8.712709 7.573030 8.678299 37 H 6.509748 5.578431 7.606954 6.822603 7.746384 38 H 6.871254 5.150921 7.715832 6.225666 7.437937 39 H 8.702216 6.877188 9.572860 7.941689 9.237884 40 H 11.146713 10.184913 12.371443 11.508582 12.540501 41 H 11.132197 9.361835 12.046702 10.424303 11.727759 42 H 9.270162 8.511992 10.396562 9.724413 10.605747 43 H 2.929664 4.309901 4.261191 5.311195 5.293170 44 H 9.749498 8.182946 10.473096 9.026413 10.144514 45 H 1.085392 3.406671 2.133941 3.877821 3.390616 46 H 3.396131 1.084777 3.876786 2.149848 3.399597 47 H 2.149708 3.877338 1.085258 3.412298 2.159360 48 H 3.877898 2.150704 3.412404 1.085354 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784574 0.000000 33 H 8.303651 3.305135 0.000000 34 H 9.907538 2.580038 1.778780 0.000000 35 H 8.216246 3.061715 4.281828 4.724194 0.000000 36 H 9.953316 2.502549 4.741139 4.523022 1.775836 37 H 9.052785 2.485132 4.904442 4.855884 1.774373 38 H 8.602149 4.033112 2.562443 3.473362 3.482246 39 H 10.377571 4.302874 4.507455 4.623717 3.485395 40 H 13.889970 4.521003 6.126257 4.664717 6.461525 41 H 12.858023 5.801250 6.571346 6.164034 5.526062 42 H 11.887736 4.723703 3.643699 2.545138 6.708787 43 H 6.627434 5.173578 4.588267 5.252029 5.932067 44 H 11.133995 6.856667 4.779222 5.183797 7.046643 45 H 4.583550 6.843293 5.940902 7.039395 6.641050 46 H 4.598779 5.560059 4.384616 5.892798 3.818732 47 H 2.672916 8.957938 7.711506 9.078438 8.136087 48 H 2.673303 8.039765 6.609881 8.244425 6.066756 36 37 38 39 40 36 H 0.000000 37 H 1.774601 0.000000 38 H 3.978977 4.819256 0.000000 39 H 3.120661 4.662480 2.399904 0.000000 40 H 4.973677 6.189623 6.007019 4.954077 0.000000 41 H 4.497971 6.267854 4.736440 2.502228 4.302631 42 H 6.195846 7.014277 4.497949 5.228941 4.223394 43 H 6.849893 5.676660 6.556248 8.259674 9.370810 44 H 7.089505 8.242203 3.651619 4.470765 6.714032 45 H 7.966750 6.708944 7.409448 9.222072 11.204739 46 H 5.513311 4.980870 4.225307 5.848255 9.409249 47 H 9.697315 8.514569 8.753120 10.635850 13.287189 48 H 7.821259 7.244030 6.307128 7.905011 11.833224 41 42 43 44 45 41 H 0.000000 42 H 5.994048 0.000000 43 H 10.430983 7.577875 0.000000 44 H 5.417850 4.165920 9.274220 0.000000 45 H 11.588955 9.333482 2.285406 10.240681 0.000000 46 H 8.331767 7.912868 4.774931 7.382414 4.298249 47 H 13.104263 11.237543 4.719309 11.427395 2.460489 48 H 10.349595 10.112542 6.330694 8.973931 4.963121 46 47 48 46 H 0.000000 47 H 4.962029 0.000000 48 H 2.485888 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865984 0.0628938 0.0602375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8505631015 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7962712916 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000037 -0.000059 0.000090 Rot= 1.000000 0.000016 -0.000003 0.000009 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3139. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1353 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 946. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1353 251. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024578 A.U. after 7 cycles NFock= 7 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 0.000011342 -0.000007456 0.000031589 2 9 -0.000000428 -0.000005321 0.000009792 3 9 0.000013460 0.000003060 0.000002725 4 8 -0.000034720 0.000013915 0.000008844 5 7 0.000004218 -0.000017981 -0.000014611 6 7 -0.000018048 -0.000002608 -0.000010168 7 7 -0.000012248 -0.000018683 0.000001065 8 7 -0.000007611 0.000014594 0.000020700 9 7 0.000017825 0.000012226 -0.000014820 10 6 0.000015541 0.000034995 -0.000028534 11 6 -0.000000605 -0.000034599 0.000037454 12 6 -0.000003281 0.000002984 0.000011262 13 6 0.000003589 -0.000007978 0.000042924 14 6 0.000001784 0.000012827 0.000003202 15 6 0.000005298 0.000009057 -0.000053416 16 6 0.000006622 0.000013104 -0.000031059 17 6 -0.000015052 0.000000428 -0.000012725 18 6 0.000026867 0.000005415 0.000012234 19 6 0.000002003 -0.000001674 0.000003634 20 6 0.000026740 0.000009993 -0.000004046 21 6 -0.000014283 0.000004821 0.000005236 22 6 -0.000014260 -0.000004561 -0.000012433 23 6 -0.000031851 -0.000008869 0.000012080 24 6 -0.000014724 0.000002038 -0.000001234 25 6 0.000018715 0.000000371 -0.000009999 26 6 -0.000009050 -0.000005628 0.000008569 27 6 0.000003822 -0.000007671 0.000001452 28 6 0.000025904 0.000004878 -0.000004889 29 6 -0.000005946 0.000007129 -0.000016514 30 6 -0.000000793 0.000003227 -0.000000970 31 6 -0.000022699 -0.000018850 0.000017912 32 1 0.000001585 0.000006274 -0.000010603 33 1 -0.000000111 -0.000000027 0.000000686 34 1 0.000012238 0.000000652 0.000004750 35 1 0.000000027 -0.000001603 -0.000005967 36 1 0.000000023 0.000001850 -0.000000082 37 1 -0.000000686 0.000000749 0.000001620 38 1 0.000013084 -0.000009167 0.000005637 39 1 -0.000003039 0.000001537 -0.000002461 40 1 -0.000000690 -0.000000111 0.000000773 41 1 -0.000002543 0.000001100 0.000001187 42 1 0.000004680 -0.000012674 -0.000004262 43 1 -0.000002827 -0.000005848 0.000000540 44 1 0.000000570 0.000000460 0.000003660 45 1 0.000003440 0.000004093 -0.000009494 46 1 -0.000000133 0.000001119 0.000001096 47 1 -0.000003515 -0.000000797 -0.000005046 48 1 -0.000000237 -0.000000794 0.000002709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053416 RMS 0.000013299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042794 RMS 0.000007172 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= -1.06D-07 DEPred=-1.20D-07 R= 8.83D-01 Trust test= 8.83D-01 RLast= 3.65D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00224 0.00369 0.00530 0.00666 0.00894 Eigenvalues --- 0.01004 0.01163 0.01327 0.01512 0.01676 Eigenvalues --- 0.01711 0.01750 0.01796 0.01940 0.01992 Eigenvalues --- 0.02056 0.02063 0.02123 0.02131 0.02166 Eigenvalues --- 0.02168 0.02172 0.02176 0.02192 0.02198 Eigenvalues --- 0.02202 0.02221 0.02224 0.02241 0.02248 Eigenvalues --- 0.02260 0.02412 0.02458 0.02503 0.02550 Eigenvalues --- 0.02727 0.02864 0.03982 0.04895 0.05144 Eigenvalues --- 0.05487 0.05638 0.05685 0.05904 0.06236 Eigenvalues --- 0.06671 0.07864 0.08282 0.09205 0.12715 Eigenvalues --- 0.14706 0.15918 0.15974 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16006 0.16021 0.16084 0.16245 0.16918 Eigenvalues --- 0.17295 0.19012 0.20469 0.21964 0.22329 Eigenvalues --- 0.22575 0.23229 0.23540 0.23665 0.24062 Eigenvalues --- 0.24179 0.24657 0.24727 0.24918 0.24996 Eigenvalues --- 0.25002 0.25171 0.25753 0.25842 0.27271 Eigenvalues --- 0.27499 0.28378 0.29344 0.29359 0.30277 Eigenvalues --- 0.32190 0.32970 0.33751 0.34221 0.34451 Eigenvalues --- 0.34460 0.34498 0.34580 0.34802 0.35275 Eigenvalues --- 0.35339 0.35347 0.35393 0.35439 0.35478 Eigenvalues --- 0.35561 0.35873 0.35890 0.35935 0.36092 Eigenvalues --- 0.36618 0.40929 0.41407 0.41560 0.42264 Eigenvalues --- 0.42851 0.43278 0.44789 0.45273 0.46071 Eigenvalues --- 0.46526 0.46894 0.47364 0.47567 0.47703 Eigenvalues --- 0.47910 0.48500 0.49223 0.49516 0.51973 Eigenvalues --- 0.52779 0.53625 0.55255 0.56194 0.60464 Eigenvalues --- 0.62291 0.65327 1.25782 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.33925431D-08. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35877 -0.14890 -0.17583 -0.04280 -0.01384 RFO-DIIS coefs: 0.02028 0.00554 0.00094 -0.00417 0.00000 Iteration 1 RMS(Cart)= 0.00082955 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30626 0.00003 -0.00002 0.00010 0.00008 3.30634 R2 3.23709 -0.00001 -0.00002 -0.00001 -0.00003 3.23706 R3 2.55877 0.00001 -0.00003 0.00004 0.00001 2.55878 R4 2.53656 -0.00001 0.00002 -0.00005 -0.00003 2.53653 R5 2.66192 -0.00002 0.00002 -0.00006 -0.00004 2.66188 R6 1.84548 -0.00001 0.00001 -0.00003 -0.00001 1.84547 R7 2.55255 -0.00001 -0.00003 -0.00001 -0.00004 2.55251 R8 2.72975 -0.00002 0.00004 -0.00006 -0.00002 2.72973 R9 2.53431 0.00001 -0.00000 0.00002 0.00002 2.53433 R10 2.45127 -0.00000 0.00003 -0.00003 -0.00000 2.45126 R11 2.59950 0.00002 0.00001 0.00003 0.00004 2.59953 R12 2.50128 -0.00000 0.00001 -0.00001 -0.00000 2.50128 R13 2.50126 0.00001 0.00001 -0.00000 0.00001 2.50127 R14 2.55766 0.00002 -0.00000 0.00003 0.00003 2.55768 R15 2.19848 0.00002 0.00001 0.00001 0.00002 2.19850 R16 2.94148 0.00002 -0.00003 0.00007 0.00005 2.94152 R17 2.92862 -0.00002 0.00004 -0.00006 -0.00002 2.92860 R18 2.89460 -0.00000 0.00004 -0.00004 0.00000 2.89460 R19 2.89073 -0.00001 -0.00000 -0.00003 -0.00003 2.89070 R20 2.83963 -0.00001 0.00000 -0.00002 -0.00002 2.83961 R21 2.06918 -0.00001 -0.00002 -0.00001 -0.00003 2.06915 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06455 R23 2.05760 -0.00000 -0.00001 0.00000 -0.00000 2.05760 R24 2.63666 -0.00001 0.00003 -0.00005 -0.00003 2.63663 R25 2.63773 0.00002 0.00001 0.00003 0.00004 2.63777 R26 2.06159 0.00000 0.00001 0.00000 0.00001 2.06160 R27 2.06586 -0.00000 -0.00001 0.00000 -0.00001 2.06585 R28 2.06566 0.00000 -0.00001 0.00000 -0.00000 2.06566 R29 2.61867 0.00000 -0.00001 0.00000 -0.00001 2.61866 R30 2.63038 -0.00001 0.00000 -0.00003 -0.00003 2.63036 R31 2.04916 0.00000 -0.00000 0.00001 0.00000 2.04916 R32 2.59518 -0.00000 0.00001 -0.00001 0.00000 2.59518 R33 2.77372 -0.00001 0.00001 -0.00001 0.00000 2.77372 R34 2.62440 -0.00000 0.00001 0.00000 0.00001 2.62442 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62265 0.00001 -0.00000 0.00003 0.00003 2.62268 R37 2.04958 0.00000 0.00000 0.00000 0.00001 2.04959 R38 2.04238 -0.00000 -0.00001 -0.00000 -0.00001 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65204 0.00001 0.00003 -0.00000 0.00003 2.65206 R41 2.65214 -0.00000 0.00003 -0.00001 0.00002 2.65216 R42 2.04312 -0.00000 -0.00001 0.00000 -0.00000 2.04311 R43 2.61869 0.00001 -0.00001 0.00002 0.00001 2.61871 R44 2.05109 -0.00001 -0.00002 -0.00001 -0.00003 2.05107 R45 2.61983 0.00000 -0.00001 0.00000 -0.00001 2.61982 R46 2.04993 -0.00000 -0.00001 -0.00000 -0.00001 2.04992 R47 2.65168 -0.00000 0.00002 -0.00001 0.00001 2.65169 R48 2.05084 -0.00000 -0.00000 -0.00001 -0.00001 2.05083 R49 2.64995 0.00001 0.00001 0.00001 0.00002 2.64996 R50 2.05102 -0.00000 0.00000 -0.00001 -0.00001 2.05101 R51 2.70005 -0.00001 -0.00003 -0.00001 -0.00004 2.70002 A1 1.56165 -0.00000 0.00000 -0.00003 -0.00002 1.56163 A2 1.86027 0.00001 -0.00007 0.00007 0.00001 1.86027 A3 2.09139 -0.00001 0.00007 -0.00006 0.00000 2.09140 A4 1.91241 0.00000 0.00000 -0.00001 -0.00000 1.91241 A5 2.26724 0.00001 -0.00001 0.00007 0.00006 2.26730 A6 1.95587 -0.00001 -0.00002 0.00001 -0.00002 1.95585 A7 1.79071 0.00000 -0.00004 0.00004 0.00000 1.79072 A8 1.79035 -0.00001 -0.00008 0.00004 -0.00004 1.79031 A9 1.87890 0.00001 -0.00008 0.00013 0.00005 1.87895 A10 1.90068 -0.00000 0.00002 0.00000 0.00003 1.90071 A11 1.93628 -0.00000 0.00005 -0.00005 -0.00000 1.93628 A12 1.92266 0.00000 0.00001 0.00003 0.00004 1.92270 A13 1.90894 -0.00000 0.00002 -0.00008 -0.00006 1.90888 A14 1.91610 0.00000 -0.00002 -0.00002 -0.00004 1.91606 A15 1.94064 -0.00000 0.00001 -0.00004 -0.00003 1.94061 A16 1.94572 0.00000 -0.00001 0.00003 0.00002 1.94574 A17 1.85772 -0.00000 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1.06363 -0.00000 -0.00004 0.00005 0.00001 1.06364 D62 -1.02935 -0.00000 -0.00000 0.00007 0.00006 -1.02929 D63 1.88082 0.00000 -0.00051 0.00016 -0.00034 1.88047 D64 -1.24801 0.00000 -0.00058 0.00019 -0.00039 -1.24840 D65 -2.23710 -0.00000 -0.00050 0.00013 -0.00037 -2.23747 D66 0.91726 -0.00000 -0.00057 0.00015 -0.00042 0.91684 D67 -0.15345 0.00000 -0.00053 0.00017 -0.00036 -0.15381 D68 3.00091 0.00000 -0.00060 0.00020 -0.00041 3.00050 D69 -0.00615 -0.00000 -0.00005 -0.00000 -0.00005 -0.00620 D70 3.12719 0.00000 -0.00006 0.00010 0.00004 3.12723 D71 -3.13795 -0.00000 -0.00001 -0.00007 -0.00009 -3.13804 D72 -0.00461 0.00000 -0.00002 0.00003 0.00000 -0.00460 D73 -3.12949 -0.00000 0.00007 -0.00008 -0.00001 -3.12950 D74 0.01882 -0.00000 0.00008 -0.00008 -0.00001 0.01882 D75 0.00253 -0.00000 0.00004 -0.00001 0.00003 0.00256 D76 -3.13234 0.00000 0.00004 -0.00001 0.00003 -3.13231 D77 3.13654 0.00000 -0.00001 0.00008 0.00007 3.13660 D78 -0.00259 0.00000 -0.00002 0.00007 0.00006 -0.00253 D79 0.00304 -0.00000 -0.00001 -0.00002 -0.00002 0.00302 D80 -3.13609 -0.00000 -0.00001 -0.00002 -0.00003 -3.13612 D81 0.00092 -0.00000 -0.00003 -0.00002 -0.00005 0.00088 D82 -3.14099 0.00000 0.00000 0.00000 0.00001 -3.14099 D83 3.13565 -0.00000 -0.00003 -0.00001 -0.00004 3.13561 D84 -0.00626 0.00000 -0.00000 0.00001 0.00001 -0.00625 D85 0.00323 -0.00000 0.00007 -0.00007 0.00001 0.00324 D86 -3.12552 -0.00000 -0.00004 -0.00011 -0.00015 -3.12567 D87 3.12984 0.00000 0.00008 0.00001 0.00009 3.12993 D88 0.00109 -0.00000 -0.00003 -0.00003 -0.00006 0.00103 D89 -2.96141 -0.00000 -0.00055 -0.00026 -0.00081 -2.96222 D90 0.18250 -0.00001 -0.00059 -0.00032 -0.00091 0.18159 D91 0.19572 -0.00001 -0.00055 -0.00034 -0.00090 0.19483 D92 -2.94355 -0.00001 -0.00060 -0.00040 -0.00100 -2.94455 D93 -3.14096 -0.00000 -0.00002 0.00001 -0.00001 -3.14098 D94 0.00074 -0.00000 0.00002 -0.00001 0.00001 0.00075 D95 -0.00185 0.00000 -0.00002 0.00001 -0.00000 -0.00186 D96 3.13985 -0.00000 0.00002 -0.00000 0.00002 3.13987 D97 3.13907 0.00000 0.00004 0.00001 0.00005 3.13911 D98 -0.00264 0.00000 -0.00000 0.00003 0.00002 -0.00262 D99 -0.00221 -0.00000 0.00001 -0.00001 -0.00001 -0.00221 D100 3.13927 -0.00000 -0.00003 0.00001 -0.00003 3.13924 D101 -3.13093 -0.00000 -0.00007 -0.00005 -0.00012 -3.13105 D102 0.02394 -0.00000 -0.00011 -0.00006 -0.00017 0.02377 D103 0.00836 -0.00000 -0.00003 0.00001 -0.00002 0.00833 D104 -3.11997 -0.00000 -0.00006 -0.00001 -0.00007 -3.12004 D105 3.13265 0.00000 0.00007 0.00004 0.00011 3.13276 D106 -0.00541 0.00000 0.00007 0.00005 0.00012 -0.00530 D107 -0.00669 -0.00000 0.00002 -0.00001 0.00001 -0.00668 D108 3.13844 0.00000 0.00003 -0.00001 0.00002 3.13845 D109 -0.00438 -0.00000 0.00001 -0.00001 0.00000 -0.00437 D110 -3.13948 0.00000 -0.00000 0.00001 0.00000 -3.13948 D111 3.12412 0.00000 0.00005 0.00001 0.00005 3.12417 D112 -0.01098 0.00000 0.00003 0.00002 0.00005 -0.01093 D113 0.00108 0.00000 -0.00000 0.00002 0.00001 0.00109 D114 -3.13826 -0.00000 -0.00001 -0.00001 -0.00002 -3.13828 D115 3.13908 0.00000 -0.00001 0.00002 0.00001 3.13909 D116 -0.00026 -0.00000 -0.00001 -0.00002 -0.00003 -0.00028 D117 -0.00137 0.00000 0.00001 0.00001 0.00002 -0.00135 D118 -3.14012 0.00000 0.00001 0.00002 0.00003 -3.14009 D119 3.13377 0.00000 0.00002 0.00000 0.00002 3.13380 D120 -0.00498 0.00000 0.00002 0.00001 0.00004 -0.00494 D121 0.00301 -0.00000 -0.00001 -0.00002 -0.00003 0.00298 D122 -3.14143 -0.00000 -0.00001 -0.00003 -0.00004 -3.14147 D123 -3.14082 0.00000 -0.00001 0.00001 0.00000 -3.14082 D124 -0.00208 -0.00000 -0.00001 0.00000 -0.00001 -0.00209 Item Value Threshold Converged? Maximum Force 0.000043 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.005113 0.000006 NO RMS Displacement 0.000830 0.000004 NO Predicted change in Energy=-4.584078D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758281 -1.639632 2.626570 2 9 0 -3.561113 -1.002644 1.756492 3 9 0 -6.955328 -0.903542 -1.472827 4 8 0 -0.769820 0.269416 -1.209103 5 7 0 -2.131452 1.985801 0.760093 6 7 0 1.554535 -1.071560 0.258378 7 7 0 -1.850782 2.695029 -0.354668 8 7 0 -3.719930 3.485351 0.630070 9 7 0 8.607918 0.940948 -1.740564 10 6 0 -1.496304 -0.218341 -0.105255 11 6 0 -0.874252 -1.585769 0.302367 12 6 0 -1.374559 0.793210 1.062507 13 6 0 -2.971445 -0.418598 -0.465992 14 6 0 -0.802284 -2.538515 -0.892229 15 6 0 0.487415 -1.410663 0.913258 16 6 0 -3.933834 -0.795216 0.471386 17 6 0 -3.418416 -0.215493 -1.772649 18 6 0 2.653345 -0.967335 1.079395 19 6 0 -5.274659 -0.964548 0.165155 20 6 0 -4.753681 -0.374671 -2.132072 21 6 0 -3.252894 2.458970 1.323167 22 6 0 2.408535 -1.238276 2.403267 23 6 0 -5.661757 -0.746735 -1.150682 24 6 0 3.940075 -0.572704 0.493731 25 6 0 -2.831966 3.582849 -0.386734 26 6 0 5.137620 -0.651160 1.221256 27 6 0 3.977668 -0.101424 -0.827704 28 6 0 6.339721 -0.261496 0.652532 29 6 0 5.174568 0.289405 -1.407917 30 6 0 6.363274 0.212562 -0.667972 31 6 0 7.600470 0.613778 -1.259416 32 1 0 -1.534142 -2.011157 1.065581 33 1 0 -0.322956 1.061832 1.187256 34 1 0 -1.754265 0.384594 1.997609 35 1 0 -0.131273 -2.136948 -1.652930 36 1 0 -1.793198 -2.674957 -1.333323 37 1 0 -0.426425 -3.514418 -0.574095 38 1 0 -0.981320 1.219869 -1.284053 39 1 0 -2.686409 0.069240 -2.520278 40 1 0 -5.988919 -1.253458 0.927438 41 1 0 -5.091222 -0.215053 -3.150371 42 1 0 -3.677520 2.036302 2.222676 43 1 0 3.091487 -1.213473 3.241045 44 1 0 -2.898392 4.325800 -1.169381 45 1 0 5.136530 -1.031235 2.237910 46 1 0 3.050927 -0.044636 -1.388643 47 1 0 7.262665 -0.326434 1.219745 48 1 0 5.197074 0.655955 -2.429249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451960 0.000000 3 F 8.766222 4.686046 0.000000 4 O 4.548840 4.266639 6.301261 0.000000 5 N 4.997806 3.459415 6.050126 2.945803 0.000000 6 N 2.562238 5.330943 8.685798 3.058487 4.815151 7 N 5.872331 4.588575 6.344793 2.789648 1.350730 8 N 7.092661 4.629919 5.844002 4.735815 2.188337 9 N 9.346018 12.809850 15.674453 9.416761 11.076058 10 C 3.816555 2.888714 5.669277 1.408604 2.451628 11 C 2.840771 3.110263 6.371518 2.395237 3.813946 12 C 3.593608 2.913370 6.360179 2.408377 1.444513 13 C 4.996571 2.372394 4.137658 2.423372 2.826660 14 C 3.952885 4.121379 6.392980 2.825940 4.996629 15 C 1.749637 4.155490 7.832305 2.984581 4.291608 16 C 5.231997 1.354047 3.594598 3.737441 3.326558 17 C 6.231059 3.618674 3.615668 2.750960 3.593988 18 C 2.537124 6.251335 9.942058 4.299400 5.631807 19 C 6.550623 2.338812 2.347629 4.868760 4.351811 20 C 7.390976 4.115520 2.358296 4.139791 4.562076 21 C 5.881065 3.502220 5.729929 4.167996 1.341109 22 C 1.712977 6.009204 10.139926 5.042251 5.805702 23 C 7.502118 3.595811 1.342272 4.996701 4.856013 24 C 3.976324 7.618873 11.076399 5.078575 6.593962 25 C 7.017420 5.113885 6.189460 3.988430 2.087222 26 C 4.704317 8.722269 12.391981 6.453833 7.746331 27 C 4.966140 8.020193 10.981348 4.777199 6.648230 28 C 6.078533 9.989722 13.479159 7.368387 8.764855 29 C 6.285050 9.380564 12.188590 5.947745 7.807429 30 C 6.760220 10.288256 13.389498 7.153817 8.794551 31 C 8.185004 11.674307 14.636225 8.377522 10.033502 32 H 2.798199 2.367080 6.087659 3.310496 4.052872 33 H 3.246322 3.882236 7.411282 2.563230 2.075294 34 H 3.287244 2.290692 6.383908 3.356397 2.058538 35 H 4.399176 4.967354 6.936964 2.528895 5.178847 36 H 4.823141 3.933078 5.459392 3.119625 5.120495 37 H 3.893919 4.644019 7.088792 3.852084 5.910972 38 H 5.147420 4.565064 6.342972 0.976581 2.467385 39 H 6.424654 4.494976 4.501903 2.330786 3.839534 40 H 6.968564 2.577689 2.611065 5.841485 5.039927 41 H 8.343810 5.199888 2.600589 4.762116 5.375475 42 H 5.775115 3.076698 5.748343 4.832568 2.128856 43 H 2.450111 6.819489 11.102034 6.075564 6.608296 44 H 7.960332 6.114920 6.625468 4.581118 3.128364 45 H 4.437371 8.711003 12.649068 6.961218 8.006873 46 H 4.891030 7.384357 10.043404 3.837835 5.966305 47 H 6.783116 10.858155 14.482208 8.412798 9.685409 48 H 7.108721 9.847701 12.289331 6.102622 8.102326 6 7 8 9 10 6 N 0.000000 7 N 5.114607 0.000000 8 N 6.980228 2.255667 0.000000 9 N 7.602379 10.694948 12.808971 0.000000 10 C 3.188704 2.945434 4.382071 10.301140 0.000000 11 C 2.483013 4.439655 5.824219 10.023443 1.556588 12 C 3.564209 2.419109 3.596581 10.369613 1.549749 13 C 4.629857 3.311035 4.123396 11.728365 1.531756 14 C 3.005070 5.364542 6.864184 10.068676 2.546410 15 C 1.297153 4.891984 6.461649 8.860893 2.528664 16 C 5.499449 4.147684 4.288844 12.853114 2.570379 17 C 5.439501 3.597122 4.422692 12.081850 2.544548 18 C 1.375615 5.979683 7.787615 6.859348 4.379952 19 C 6.830669 5.038418 4.736552 14.141733 3.860817 20 C 6.781851 4.583563 4.857760 13.431920 3.839653 21 C 6.058861 2.199266 1.323617 12.343812 3.506278 22 C 2.314662 6.420193 7.938197 7.768701 4.751918 23 C 7.359744 5.196432 4.985209 14.381233 4.327021 24 C 2.448479 6.703125 8.669606 5.391843 5.480746 25 C 6.428148 1.323622 1.353468 11.818775 4.038844 26 C 3.733948 7.906850 9.793693 4.832200 6.779079 27 C 2.827067 6.481878 8.616442 4.833122 5.522678 28 C 4.869247 8.765833 10.734801 3.509629 7.872699 29 C 4.211104 7.500126 9.668482 3.510421 6.815810 30 C 5.062713 8.586706 10.680219 2.592185 7.891470 31 C 6.457351 9.719894 11.830788 1.163398 9.207378 32 H 3.327814 4.926008 5.931183 10.929353 2.141606 33 H 2.989841 2.716452 4.209909 9.399322 2.164757 34 H 4.011667 3.298580 3.917741 11.029882 2.202751 35 H 2.762263 5.290576 7.049879 9.265774 2.817741 36 H 4.038776 5.458739 6.746598 11.019248 2.762473 37 H 3.253424 6.374494 7.829045 10.140527 3.496938 38 H 3.749707 1.948286 4.036863 9.604149 1.929565 39 H 5.196919 3.504698 4.760532 11.354719 2.707654 40 H 7.575252 5.861615 5.262418 15.000044 4.724565 41 H 7.517929 5.175422 5.464903 13.819925 4.711282 42 H 6.394660 3.227010 2.153586 12.955272 3.906453 43 H 3.358373 7.254761 8.677070 7.738797 5.765053 44 H 7.141327 2.102536 2.149257 12.007441 4.873133 45 H 4.092781 8.332408 10.070828 5.636338 7.081363 46 H 2.450804 5.709783 7.898134 5.654677 4.728062 47 H 5.836282 9.729488 11.640225 3.489899 8.859281 48 H 4.845177 7.624565 9.842656 3.491327 7.139094 11 12 13 14 15 11 C 0.000000 12 C 2.547088 0.000000 13 C 2.520096 2.520880 0.000000 14 C 1.529694 3.904982 3.062840 0.000000 15 C 1.502659 2.888992 3.853601 2.489007 0.000000 16 C 3.164583 3.069594 1.395246 3.834729 4.485696 17 C 3.557544 3.637711 1.395846 3.607731 4.888563 18 C 3.664720 4.395886 5.858976 4.277532 2.217069 19 C 4.446158 4.371010 2.449735 4.857733 5.827535 20 C 4.737429 4.794554 2.440106 4.672577 6.149505 21 C 4.802071 2.524053 3.400103 5.990687 5.397407 22 C 3.912955 4.498485 6.152130 4.781242 2.437324 23 C 5.073020 5.064553 2.795398 5.185726 6.520196 24 C 4.923481 5.516752 6.979536 5.317449 3.577575 25 C 5.569750 3.465029 4.004661 6.468866 6.135425 26 C 6.153085 6.672322 8.286002 6.581139 4.721876 27 C 5.198218 5.746268 6.965746 5.365773 4.114235 28 C 7.342869 7.796832 9.379424 7.653714 5.969762 29 C 6.559693 7.017683 8.230797 6.632181 5.499772 30 C 7.520461 7.950205 9.358213 7.678798 6.297688 31 C 8.893710 9.272252 10.651794 8.982096 7.708076 32 H 1.094945 2.808905 2.635868 2.155631 2.114352 33 H 2.845479 1.092515 3.455343 4.185274 2.616297 34 H 2.744194 1.088834 2.862861 4.219242 3.069836 35 H 2.163100 4.183919 3.525355 1.090953 2.737807 36 H 2.169395 4.235969 2.689179 1.093203 3.441912 37 H 2.165276 4.704580 4.009104 1.093099 2.733698 38 H 3.224872 2.417234 2.704514 3.782992 3.728949 39 H 3.740361 3.883482 2.130569 3.605671 4.904329 40 H 5.163426 5.049695 3.426921 5.644798 6.478257 41 H 5.619885 5.707760 3.426482 5.375191 7.004553 42 H 4.966417 2.862674 3.708640 6.236872 5.562628 43 H 4.949901 5.358952 7.150741 5.831050 3.498381 44 H 6.419489 4.447762 4.796812 7.182569 6.979118 45 H 6.339032 6.863268 8.568878 6.880347 4.849014 46 H 4.543307 5.127870 6.104106 4.616611 3.706262 47 H 8.284740 8.710911 10.372426 8.625378 6.868297 48 H 7.024817 7.442954 8.469578 6.968455 6.133854 16 17 18 19 20 16 C 0.000000 17 C 2.374327 0.000000 18 C 6.617418 6.750237 0.000000 19 C 1.385735 2.786001 7.980544 0.000000 20 C 2.761703 1.391925 8.094987 2.428297 0.000000 21 C 3.432045 4.094413 6.832471 4.141135 4.713868 22 C 6.644856 7.241389 1.373309 8.007218 8.521295 23 C 2.370479 2.387810 8.611784 1.388782 1.387861 24 C 7.877084 7.707883 1.467791 9.228912 9.083802 25 C 4.595425 4.085594 7.276149 5.191353 4.732986 26 C 9.103534 9.075188 2.508329 10.470392 10.447923 27 C 8.047412 7.457077 2.478036 9.345390 8.832469 28 C 10.289004 10.055091 3.777538 11.645842 11.438112 29 C 9.363288 8.615528 3.758016 10.641113 9.976749 30 C 10.408852 9.853173 4.267204 11.726942 11.228319 31 C 11.748238 11.061960 5.695964 13.049500 12.424316 32 H 2.755014 3.851032 4.315646 3.987182 4.823744 33 H 4.123049 4.469281 3.603820 5.447042 5.719511 34 H 2.910641 4.164655 4.700836 4.191807 5.160160 35 H 4.557679 3.809414 4.072799 5.579818 4.970097 36 H 3.372346 2.980487 5.339375 4.158305 3.833246 37 H 4.559496 4.612098 4.325117 5.527540 5.568703 38 H 3.982396 2.870266 4.855980 5.030372 4.182392 39 H 3.354611 1.084370 6.522661 3.870311 2.149739 40 H 2.154378 3.869797 8.648334 1.083841 3.414481 41 H 3.846201 2.167118 8.856363 3.404131 1.084594 42 H 3.339192 4.593509 7.099914 3.973580 5.092616 43 H 7.563140 8.277193 2.219298 8.917144 9.545714 44 H 5.476227 4.610606 7.993501 5.951085 5.144249 45 H 9.243798 9.483518 2.740884 10.615724 10.832548 46 H 7.267047 6.482982 2.664706 8.519150 7.846880 47 H 11.231268 11.092891 4.655780 12.597771 12.475159 48 H 9.689843 8.684309 4.627766 10.909361 10.008399 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711591 8.831861 0.000000 24 C 7.849702 2.536717 9.743179 0.000000 25 C 2.089030 7.647889 5.228444 7.994021 0.000000 26 C 8.948968 3.031462 11.057204 1.403411 9.166612 27 C 7.966360 3.767465 9.666398 1.403463 7.754962 28 C 9.993446 4.412867 12.145884 2.424948 9.998945 29 C 9.120742 4.950745 10.888787 2.425586 8.717463 30 C 10.073811 5.213195 12.072888 2.799659 9.797468 31 C 11.307961 6.618274 13.332272 4.228446 10.881759 32 H 4.796091 4.234554 4.852606 5.688867 5.923383 33 H 3.248847 3.772297 6.102431 4.618021 3.889486 34 H 2.646469 4.486331 5.143941 5.966873 4.132235 35 H 6.302708 4.869391 5.724613 4.861160 6.450819 36 H 5.961950 5.803509 4.326331 6.374011 6.413673 37 H 6.875310 4.699202 5.949893 5.372174 7.496194 38 H 3.673284 5.579420 5.078563 5.531181 3.132690 39 H 4.561116 7.204815 3.375545 7.307984 4.113228 40 H 4.628667 8.526168 2.163882 9.961749 5.923113 41 H 5.526517 9.388090 2.146381 9.745343 5.212100 42 H 1.080774 6.913432 4.802294 8.235528 3.148935 43 H 7.577353 1.081162 9.804304 2.945917 8.441137 44 H 3.134249 8.478575 5.776430 8.574725 1.081168 45 H 9.132400 2.740833 11.321064 2.164236 9.574730 46 H 7.304802 4.026913 8.744166 2.147736 6.983617 47 H 10.878702 5.078855 13.146720 3.409890 10.943713 48 H 9.419844 5.892137 11.023452 3.410786 8.786584 26 27 28 29 30 26 C 0.000000 27 C 2.417837 0.000000 28 C 1.385761 2.792135 0.000000 29 C 2.792594 1.386349 2.430334 0.000000 30 C 2.411934 2.411476 1.403216 1.402301 0.000000 31 C 3.717450 3.717873 2.451762 2.451993 1.428787 32 H 6.810744 6.132834 8.076487 7.511162 8.385661 33 H 5.723058 4.889642 6.813838 6.128159 6.990623 34 H 7.012388 6.408874 8.230387 7.721100 8.545722 35 H 6.183021 4.659158 7.120831 5.839449 6.976352 36 H 7.658843 6.338898 8.712795 7.572501 8.678047 37 H 6.510002 5.577533 7.607026 6.821689 7.745916 38 H 6.871590 5.152245 7.716375 6.227042 7.438904 39 H 8.702499 6.877780 9.573251 7.942341 9.238417 40 H 11.146702 10.185312 12.371537 11.509029 12.540783 41 H 11.132409 9.362290 12.047020 10.424829 11.728199 42 H 9.269951 8.513319 10.396651 9.725858 10.606575 43 H 2.929574 4.310069 4.261184 5.311376 5.293258 44 H 9.750013 8.185185 10.474034 9.028956 10.146359 45 H 1.085377 3.406684 2.133915 3.877833 3.390588 46 H 3.396135 1.084770 3.876801 2.149838 3.399583 47 H 2.149713 3.877355 1.085253 3.412333 2.159374 48 H 3.877921 2.150702 3.412438 1.085350 2.158406 31 32 33 34 35 31 C 0.000000 32 H 9.784530 0.000000 33 H 8.304676 3.305304 0.000000 34 H 9.908169 2.580068 1.778755 0.000000 35 H 8.215911 3.061726 4.282008 4.724268 0.000000 36 H 9.953002 2.502495 4.741152 4.522994 1.775838 37 H 9.052221 2.485029 4.904603 4.855833 1.774380 38 H 8.603201 4.033103 2.562379 3.473390 3.482365 39 H 10.378158 4.302808 4.507434 4.623813 3.485438 40 H 13.890299 4.520866 6.126272 4.664845 6.461492 41 H 12.858527 5.801126 6.571287 6.164135 5.526039 42 H 11.888717 4.723861 3.643458 2.545134 6.709113 43 H 6.627513 5.173527 4.588408 5.251787 5.932114 44 H 11.136126 6.856621 4.779131 5.183817 7.046834 45 H 4.583488 6.843425 5.940605 7.038847 6.641610 46 H 4.598755 5.559971 4.386641 5.894134 3.817592 47 H 2.672892 8.958006 7.711679 9.078307 8.136371 48 H 2.673312 8.039689 6.611700 8.245716 6.065827 36 37 38 39 40 36 H 0.000000 37 H 1.774596 0.000000 38 H 3.978849 4.819276 0.000000 39 H 3.120466 4.662378 2.399901 0.000000 40 H 4.973507 6.189336 6.007004 4.954075 0.000000 41 H 4.497749 6.267642 4.736395 2.502192 4.302635 42 H 6.196108 7.014416 4.498134 5.229459 4.224065 43 H 6.849885 5.676737 6.556327 8.259678 9.370600 44 H 7.089352 8.242208 3.651728 4.470811 6.713876 45 H 7.967224 6.709697 7.409438 9.222243 11.204567 46 H 5.512459 4.979443 4.227166 5.848982 9.409799 47 H 9.697545 8.514881 8.753476 10.636184 13.287186 48 H 7.820482 7.242745 6.308885 7.905810 11.833835 41 42 43 44 45 41 H 0.000000 42 H 5.994729 0.000000 43 H 10.430905 7.577439 0.000000 44 H 5.417764 4.165920 9.274376 0.000000 45 H 11.589074 9.332604 2.285102 10.240480 0.000000 46 H 8.332306 7.914792 4.775127 7.385336 4.298256 47 H 13.104536 11.237262 4.719240 11.427961 2.460459 48 H 10.350252 10.114553 6.330916 8.977282 4.963129 46 47 48 46 H 0.000000 47 H 4.962039 0.000000 48 H 2.485887 4.306612 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866131 0.0628855 0.0602352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8197992773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7655089481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000021 -0.000065 -0.000005 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2117 1086. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2813 2470. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024582 A.U. after 7 cycles NFock= 7 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 0.000005994 -0.000002417 0.000013092 2 9 -0.000000079 -0.000000626 0.000009914 3 9 0.000002379 0.000002454 0.000001300 4 8 -0.000015603 0.000002449 0.000004353 5 7 -0.000017883 -0.000009278 -0.000000624 6 7 -0.000017866 0.000002031 0.000005285 7 7 -0.000001738 0.000010588 0.000013708 8 7 0.000002560 -0.000007581 0.000002565 9 7 0.000001016 -0.000005772 -0.000003251 10 6 0.000004610 0.000011591 -0.000013545 11 6 0.000006473 -0.000014897 0.000015825 12 6 -0.000004801 -0.000003134 -0.000004140 13 6 -0.000002309 -0.000006251 0.000017454 14 6 0.000001549 0.000004634 0.000002713 15 6 0.000004073 0.000002915 -0.000036447 16 6 0.000009530 0.000004894 -0.000020307 17 6 -0.000005727 0.000002591 -0.000001667 18 6 0.000021468 0.000006383 0.000009135 19 6 -0.000010772 0.000000133 -0.000007206 20 6 0.000010495 0.000002466 -0.000000769 21 6 0.000008555 0.000008629 0.000016661 22 6 -0.000006172 -0.000005855 -0.000008678 23 6 -0.000008943 -0.000004980 0.000014771 24 6 -0.000006111 -0.000004598 -0.000005269 25 6 0.000009546 0.000001887 -0.000016366 26 6 -0.000008742 0.000002321 -0.000005385 27 6 0.000002144 -0.000005592 0.000011371 28 6 0.000004044 0.000002317 -0.000012297 29 6 0.000002149 0.000001653 -0.000003868 30 6 -0.000000956 -0.000007981 0.000003216 31 6 0.000001331 0.000014850 -0.000003105 32 1 0.000000357 0.000003250 -0.000001183 33 1 0.000003508 0.000000382 0.000000202 34 1 0.000005378 0.000000049 0.000002101 35 1 -0.000001807 0.000000145 -0.000000811 36 1 -0.000001796 -0.000000475 -0.000003388 37 1 0.000000792 -0.000002902 -0.000002939 38 1 0.000006139 -0.000001891 0.000004342 39 1 -0.000000953 0.000002480 0.000000685 40 1 0.000001829 0.000000040 0.000001211 41 1 -0.000001495 0.000001326 0.000003298 42 1 0.000000940 -0.000007957 0.000002192 43 1 0.000000155 -0.000003423 -0.000001476 44 1 -0.000001586 0.000002061 0.000003003 45 1 0.000001272 0.000000277 -0.000000988 46 1 -0.000003369 0.000001081 -0.000001181 47 1 -0.000000776 -0.000000435 -0.000004629 48 1 0.000001194 0.000000170 0.000001119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036447 RMS 0.000007588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014241 RMS 0.000003818 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= -4.44D-08 DEPred=-4.58D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 2.76D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00209 0.00365 0.00502 0.00666 0.00858 Eigenvalues --- 0.01004 0.01088 0.01336 0.01512 0.01643 Eigenvalues --- 0.01715 0.01776 0.01854 0.01889 0.01990 Eigenvalues --- 0.02052 0.02064 0.02123 0.02130 0.02166 Eigenvalues --- 0.02168 0.02172 0.02180 0.02193 0.02197 Eigenvalues --- 0.02202 0.02221 0.02225 0.02244 0.02251 Eigenvalues --- 0.02262 0.02423 0.02481 0.02503 0.02548 Eigenvalues --- 0.02732 0.03471 0.04002 0.04898 0.05122 Eigenvalues --- 0.05513 0.05657 0.05684 0.05894 0.06344 Eigenvalues --- 0.06741 0.07893 0.08458 0.09193 0.12727 Eigenvalues --- 0.14721 0.15690 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16059 0.16141 0.16210 0.16956 Eigenvalues --- 0.17366 0.19070 0.20448 0.21977 0.22346 Eigenvalues --- 0.22657 0.22773 0.23490 0.23882 0.24143 Eigenvalues --- 0.24450 0.24654 0.24749 0.24991 0.25002 Eigenvalues --- 0.25079 0.25184 0.25509 0.25924 0.27290 Eigenvalues --- 0.27558 0.28417 0.29337 0.29507 0.30620 Eigenvalues --- 0.32136 0.32829 0.33778 0.34215 0.34423 Eigenvalues --- 0.34453 0.34519 0.34559 0.34834 0.35290 Eigenvalues --- 0.35340 0.35345 0.35410 0.35446 0.35494 Eigenvalues --- 0.35577 0.35869 0.35891 0.36013 0.36092 Eigenvalues --- 0.36671 0.41229 0.41306 0.41556 0.42285 Eigenvalues --- 0.42848 0.43244 0.44653 0.45268 0.46156 Eigenvalues --- 0.46537 0.46781 0.47383 0.47531 0.47720 Eigenvalues --- 0.47988 0.48687 0.49077 0.50267 0.52241 Eigenvalues --- 0.52714 0.53401 0.55228 0.56282 0.60977 Eigenvalues --- 0.62503 0.65909 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.39924268D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.36776 -0.16065 -0.23123 -0.00504 0.02916 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044952 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30634 0.00001 0.00004 0.00005 0.00009 3.30642 R2 3.23706 -0.00000 -0.00002 -0.00000 -0.00002 3.23703 R3 2.55878 0.00001 0.00000 0.00002 0.00003 2.55880 R4 2.53653 -0.00000 -0.00001 -0.00002 -0.00003 2.53650 R5 2.66188 -0.00001 -0.00002 -0.00003 -0.00005 2.66183 R6 1.84547 -0.00000 -0.00000 -0.00001 -0.00001 1.84546 R7 2.55251 0.00000 -0.00002 0.00001 -0.00002 2.55249 R8 2.72973 0.00000 0.00000 -0.00001 -0.00001 2.72972 R9 2.53433 -0.00001 0.00001 -0.00001 0.00001 2.53433 R10 2.45126 -0.00001 0.00000 -0.00002 -0.00002 2.45124 R11 2.59953 0.00001 0.00002 0.00002 0.00004 2.59958 R12 2.50128 -0.00001 0.00000 -0.00001 -0.00001 2.50127 R13 2.50127 0.00000 0.00001 -0.00000 0.00000 2.50128 R14 2.55768 0.00001 0.00001 0.00001 0.00003 2.55771 R15 2.19850 -0.00000 0.00001 -0.00000 0.00001 2.19851 R16 2.94152 0.00001 0.00001 0.00006 0.00007 2.94159 R17 2.92860 -0.00000 0.00001 -0.00001 -0.00000 2.92860 R18 2.89460 0.00000 0.00000 0.00002 0.00002 2.89462 R19 2.89070 0.00000 -0.00001 0.00001 -0.00001 2.89070 R20 2.83961 -0.00001 -0.00001 -0.00001 -0.00003 2.83959 R21 2.06915 -0.00000 -0.00002 -0.00000 -0.00002 2.06912 R22 2.06455 0.00000 -0.00000 0.00001 0.00001 2.06456 R23 2.05760 -0.00000 -0.00000 -0.00001 -0.00001 2.05759 R24 2.63663 -0.00001 -0.00002 -0.00001 -0.00003 2.63661 R25 2.63777 0.00000 0.00002 0.00001 0.00003 2.63780 R26 2.06160 -0.00000 0.00001 -0.00001 0.00000 2.06160 R27 2.06585 0.00000 -0.00001 0.00001 -0.00000 2.06585 R28 2.06566 0.00000 -0.00000 0.00001 0.00000 2.06566 R29 2.61866 0.00001 -0.00001 0.00001 0.00001 2.61867 R30 2.63036 -0.00000 -0.00001 -0.00001 -0.00003 2.63033 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00001 -0.00001 2.59517 R33 2.77372 -0.00001 0.00000 -0.00001 -0.00001 2.77371 R34 2.62442 -0.00001 0.00001 -0.00002 -0.00001 2.62441 R35 2.04816 -0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62268 0.00001 0.00002 0.00001 0.00003 2.62271 R37 2.04959 -0.00000 0.00000 -0.00000 0.00000 2.04959 R38 2.04237 0.00000 -0.00001 0.00001 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00002 -0.00001 0.00000 2.65207 R41 2.65216 -0.00001 0.00001 -0.00001 0.00000 2.65216 R42 2.04311 0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00001 0.00001 0.00001 0.00001 2.61872 R44 2.05107 0.00000 -0.00002 0.00000 -0.00001 2.05105 R45 2.61982 0.00001 -0.00001 0.00001 -0.00000 2.61982 R46 2.04992 0.00000 -0.00001 0.00001 -0.00000 2.04992 R47 2.65169 -0.00001 0.00001 -0.00002 -0.00001 2.65169 R48 2.05083 -0.00000 -0.00000 -0.00000 -0.00001 2.05082 R49 2.64996 -0.00000 0.00001 -0.00001 0.00001 2.64997 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00001 2.05101 R51 2.70002 0.00001 -0.00002 0.00001 -0.00001 2.70001 A1 1.56163 0.00000 -0.00001 -0.00000 -0.00002 1.56161 A2 1.86027 0.00000 0.00000 0.00001 0.00002 1.86029 A3 2.09140 -0.00001 0.00002 -0.00002 -0.00000 2.09139 A4 1.91241 0.00000 -0.00001 0.00002 0.00001 1.91242 A5 2.26730 0.00000 0.00003 0.00003 0.00006 2.26736 A6 1.95585 0.00000 -0.00001 0.00002 0.00001 1.95586 A7 1.79072 0.00001 0.00000 0.00002 0.00002 1.79074 A8 1.79031 0.00001 -0.00003 0.00005 0.00002 1.79033 A9 1.87895 0.00000 0.00002 0.00000 0.00002 1.87897 A10 1.90071 -0.00000 0.00005 -0.00005 0.00000 1.90071 A11 1.93628 -0.00000 0.00002 -0.00003 -0.00001 1.93627 A12 1.92270 -0.00000 -0.00001 0.00000 -0.00001 1.92268 A13 1.90888 0.00000 -0.00005 0.00003 -0.00002 1.90886 A14 1.91606 0.00000 -0.00002 0.00004 0.00002 1.91608 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00001 1.94060 A16 1.94574 -0.00000 0.00000 -0.00003 -0.00003 1.94571 A17 1.85769 0.00000 -0.00002 0.00001 -0.00001 1.85768 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90787 0.00000 -0.00000 0.00002 0.00002 1.90789 A20 1.88391 0.00000 0.00003 0.00001 0.00003 1.88394 A21 1.91768 0.00000 -0.00001 0.00001 -0.00000 1.91768 A22 1.90209 -0.00000 0.00000 -0.00003 -0.00002 1.90207 A23 1.88273 0.00000 0.00001 0.00003 0.00004 1.88277 A24 1.89879 -0.00000 0.00001 -0.00002 -0.00001 1.89878 A25 1.95496 -0.00000 0.00002 0.00002 0.00004 1.95500 A26 1.90697 -0.00000 -0.00003 -0.00001 -0.00004 1.90693 A27 2.14282 0.00001 0.00000 0.00007 0.00008 2.14290 A28 2.10577 -0.00001 0.00001 -0.00005 -0.00005 2.10572 A29 2.03456 -0.00000 -0.00001 -0.00002 -0.00003 2.03453 A30 1.92220 -0.00000 0.00004 -0.00002 0.00003 1.92222 A31 1.92857 0.00000 -0.00002 0.00001 -0.00000 1.92857 A32 1.92298 0.00000 -0.00003 0.00002 -0.00001 1.92297 A33 1.89876 -0.00000 0.00000 -0.00001 -0.00001 1.89875 A34 1.89660 -0.00000 0.00000 -0.00001 -0.00000 1.89660 A35 1.89408 -0.00000 0.00000 -0.00001 -0.00000 1.89407 A36 1.98366 -0.00000 0.00001 -0.00002 -0.00001 1.98365 A37 2.12132 -0.00001 -0.00004 -0.00002 -0.00006 2.12127 A38 2.17814 0.00001 0.00003 0.00003 0.00006 2.17821 A39 2.08187 0.00000 -0.00001 0.00002 0.00001 2.08188 A40 2.04582 -0.00001 -0.00000 -0.00003 -0.00003 2.04579 A41 2.15547 0.00000 0.00001 0.00001 0.00003 2.15549 A42 2.13207 0.00000 0.00000 0.00001 0.00001 2.13208 A43 2.05720 -0.00000 0.00001 -0.00002 -0.00000 2.05720 A44 2.09390 -0.00000 -0.00002 0.00001 -0.00001 2.09389 A45 2.00205 -0.00000 -0.00000 -0.00002 -0.00002 2.00203 A46 2.07427 -0.00000 0.00000 -0.00001 -0.00001 2.07426 A47 2.20677 0.00001 0.00000 0.00002 0.00003 2.20680 A48 2.04870 0.00000 0.00000 0.00001 0.00001 2.04870 A49 2.11157 -0.00000 0.00001 -0.00000 0.00001 2.11158 A50 2.12292 0.00000 -0.00001 -0.00000 -0.00001 2.12291 A51 2.06659 0.00000 0.00000 0.00001 0.00001 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00001 2.12252 A53 2.09408 -0.00000 -0.00000 -0.00002 -0.00002 2.09406 A54 1.92707 -0.00001 0.00002 -0.00004 -0.00002 1.92706 A55 2.14123 -0.00000 -0.00004 -0.00001 -0.00005 2.14118 A56 2.21485 0.00001 0.00002 0.00005 0.00006 2.21491 A57 1.92157 0.00000 0.00002 0.00001 0.00004 1.92161 A58 2.10937 -0.00000 -0.00004 -0.00001 -0.00004 2.10933 A59 2.25217 -0.00000 0.00002 -0.00001 0.00001 2.25218 A60 2.06882 0.00000 0.00001 0.00002 0.00003 2.06885 A61 2.08537 -0.00000 -0.00000 0.00000 0.00000 2.08538 A62 2.12899 -0.00000 -0.00001 -0.00002 -0.00003 2.12896 A63 2.12489 0.00000 0.00000 0.00001 0.00001 2.12490 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07603 -0.00000 -0.00000 -0.00001 -0.00001 2.07602 A66 2.00404 -0.00001 0.00002 -0.00004 -0.00003 2.00401 A67 2.12234 0.00001 -0.00002 0.00003 0.00001 2.12235 A68 2.15678 0.00000 -0.00000 0.00002 0.00001 2.15680 A69 2.10801 0.00000 0.00000 0.00000 0.00001 2.10802 A70 2.09936 -0.00000 0.00002 -0.00000 0.00002 2.09937 A71 2.07574 -0.00000 -0.00002 -0.00000 -0.00002 2.07572 A72 2.10813 0.00000 0.00001 0.00001 0.00002 2.10815 A73 2.07325 -0.00000 -0.00000 -0.00002 -0.00002 2.07323 A74 2.10180 -0.00000 -0.00000 0.00001 0.00001 2.10181 A75 2.08952 0.00000 -0.00002 0.00001 -0.00001 2.08951 A76 2.10181 -0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.09184 -0.00000 0.00002 -0.00001 0.00000 2.09184 A78 2.08927 0.00000 -0.00002 0.00001 -0.00001 2.08926 A79 2.10243 0.00000 0.00000 0.00001 0.00001 2.10245 A80 2.09148 -0.00000 0.00001 -0.00002 -0.00000 2.09147 A81 2.09537 -0.00000 0.00003 -0.00002 0.00001 2.09538 A82 2.09318 0.00000 -0.00002 0.00000 -0.00002 2.09317 A83 2.09463 0.00000 -0.00001 0.00002 0.00001 2.09463 A84 3.14134 -0.00000 -0.00006 0.00004 -0.00002 3.14132 A85 3.14097 0.00001 -0.00006 0.00057 0.00051 3.14148 D1 0.00522 -0.00000 0.00003 -0.00008 -0.00005 0.00518 D2 -3.12497 0.00000 -0.00001 0.00004 0.00002 -3.12494 D3 -0.00454 0.00000 -0.00003 0.00007 0.00004 -0.00449 D4 3.12557 0.00000 0.00005 0.00006 0.00011 3.12569 D5 -2.85132 0.00001 -0.00009 0.00026 0.00017 -2.85115 D6 -0.76691 0.00000 -0.00006 0.00023 0.00017 -0.76674 D7 1.34382 0.00000 -0.00005 0.00023 0.00018 1.34401 D8 3.00511 -0.00000 0.00027 -0.00003 0.00023 3.00535 D9 0.01381 -0.00000 0.00001 -0.00018 -0.00016 0.01365 D10 -1.01287 -0.00000 0.00003 -0.00014 -0.00011 -1.01298 D11 1.06611 -0.00000 0.00005 -0.00019 -0.00014 1.06597 D12 3.13466 -0.00000 0.00002 -0.00020 -0.00018 3.13448 D13 1.94377 0.00000 0.00034 0.00003 0.00037 1.94414 D14 -2.26044 0.00000 0.00035 -0.00001 0.00034 -2.26009 D15 -0.19189 -0.00000 0.00032 -0.00002 0.00030 -0.19159 D16 -0.02114 0.00001 -0.00001 0.00019 0.00018 -0.02096 D17 3.12854 -0.00000 -0.00003 -0.00001 -0.00004 3.12851 D18 -2.99258 0.00000 -0.00029 0.00003 -0.00026 -2.99285 D19 0.15710 -0.00000 -0.00032 -0.00017 -0.00048 0.15662 D20 -0.00431 0.00000 -0.00003 0.00006 0.00003 -0.00428 D21 3.12545 -0.00000 0.00002 -0.00006 -0.00004 3.12541 D22 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00070 D23 -3.12721 -0.00000 -0.00002 -0.00004 -0.00006 -3.12728 D24 -0.00243 0.00000 -0.00002 0.00012 0.00010 -0.00232 D25 3.13199 0.00000 0.00001 0.00005 0.00006 3.13205 D26 0.01814 -0.00000 -0.00000 -0.00010 -0.00011 0.01803 D27 -3.13197 0.00000 0.00002 0.00010 0.00012 -3.13185 D28 -0.00969 0.00000 0.00001 -0.00001 -0.00000 -0.00969 D29 3.13924 0.00000 -0.00001 0.00005 0.00004 3.13928 D30 -0.93135 0.00000 0.00021 -0.00004 0.00017 -0.93118 D31 1.22542 0.00000 0.00020 -0.00007 0.00013 1.22555 D32 -3.00758 -0.00000 0.00022 -0.00007 0.00015 -3.00743 D33 -3.00170 0.00000 0.00014 0.00002 0.00016 -3.00154 D34 -0.84494 0.00000 0.00014 -0.00001 0.00012 -0.84481 D35 1.20525 0.00000 0.00016 -0.00001 0.00014 1.20539 D36 1.17403 -0.00000 0.00021 -0.00006 0.00015 1.17418 D37 -2.95239 -0.00000 0.00021 -0.00009 0.00012 -2.95228 D38 -0.90221 -0.00000 0.00023 -0.00009 0.00014 -0.90207 D39 1.23898 -0.00000 0.00007 -0.00007 -0.00000 1.23898 D40 -0.84202 -0.00000 0.00006 -0.00002 0.00003 -0.84199 D41 -2.95197 0.00000 0.00008 -0.00001 0.00007 -2.95190 D42 -2.98724 -0.00000 0.00012 -0.00010 0.00002 -2.98722 D43 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0.00003 0.00001 1.06365 D62 -1.02929 -0.00000 0.00002 0.00001 0.00003 -1.02926 D63 1.88047 0.00000 -0.00021 0.00021 0.00000 1.88048 D64 -1.24840 0.00000 -0.00026 0.00034 0.00008 -1.24832 D65 -2.23747 0.00000 -0.00021 0.00018 -0.00003 -2.23750 D66 0.91684 0.00000 -0.00026 0.00031 0.00005 0.91689 D67 -0.15381 0.00000 -0.00020 0.00021 0.00002 -0.15379 D68 3.00050 0.00000 -0.00025 0.00034 0.00009 3.00060 D69 -0.00620 0.00000 -0.00002 0.00006 0.00003 -0.00616 D70 3.12723 0.00000 0.00002 0.00001 0.00003 3.12727 D71 -3.13804 0.00000 -0.00005 0.00008 0.00003 -3.13801 D72 -0.00460 0.00000 -0.00000 0.00003 0.00002 -0.00458 D73 -3.12950 -0.00000 0.00000 -0.00004 -0.00004 -3.12953 D74 0.01882 -0.00000 -0.00001 -0.00003 -0.00003 0.01878 D75 0.00256 -0.00000 0.00003 -0.00005 -0.00003 0.00254 D76 -3.13231 -0.00000 0.00002 -0.00004 -0.00003 -3.13233 D77 3.13660 -0.00000 0.00003 -0.00004 -0.00000 3.13660 D78 -0.00253 -0.00000 0.00003 -0.00003 0.00000 -0.00253 D79 0.00302 0.00000 -0.00001 0.00001 -0.00000 0.00301 D80 -3.13612 0.00000 -0.00002 0.00002 0.00000 -3.13612 D81 0.00088 0.00000 -0.00003 0.00004 0.00001 0.00089 D82 -3.14099 0.00000 0.00000 0.00001 0.00001 -3.14097 D83 3.13561 0.00000 -0.00002 0.00003 0.00001 3.13562 D84 -0.00625 -0.00000 0.00001 0.00000 0.00001 -0.00624 D85 0.00324 -0.00000 0.00002 -0.00005 -0.00004 0.00320 D86 -3.12567 -0.00000 -0.00007 -0.00004 -0.00011 -3.12578 D87 3.12993 -0.00000 0.00005 -0.00002 0.00003 3.12996 D88 0.00103 -0.00000 -0.00004 -0.00001 -0.00004 0.00098 D89 -2.96222 -0.00000 -0.00040 -0.00027 -0.00067 -2.96289 D90 0.18159 -0.00000 -0.00046 -0.00023 -0.00069 0.18090 D91 0.19483 -0.00000 -0.00043 -0.00031 -0.00074 0.19408 D92 -2.94455 -0.00000 -0.00049 -0.00027 -0.00076 -2.94531 D93 -3.14098 0.00000 -0.00001 0.00002 0.00000 -3.14097 D94 0.00075 -0.00000 0.00001 -0.00002 -0.00002 0.00074 D95 -0.00186 0.00000 -0.00001 0.00001 0.00000 -0.00186 D96 3.13987 -0.00000 0.00001 -0.00003 -0.00002 3.13985 D97 3.13911 -0.00000 0.00003 -0.00004 -0.00001 3.13911 D98 -0.00262 0.00000 0.00001 -0.00000 0.00001 -0.00260 D99 -0.00221 -0.00000 0.00000 -0.00001 -0.00001 -0.00223 D100 3.13924 0.00000 -0.00002 0.00003 0.00001 3.13925 D101 -3.13105 -0.00000 -0.00007 0.00001 -0.00006 -3.13111 D102 0.02377 -0.00000 -0.00009 -0.00001 -0.00011 0.02366 D103 0.00833 -0.00000 -0.00001 -0.00004 -0.00004 0.00829 D104 -3.12004 -0.00000 -0.00003 -0.00006 -0.00009 -3.12013 D105 3.13276 0.00000 0.00006 -0.00001 0.00005 3.13281 D106 -0.00530 0.00000 0.00007 -0.00001 0.00005 -0.00524 D107 -0.00668 0.00000 0.00000 0.00003 0.00004 -0.00664 D108 3.13845 0.00000 0.00001 0.00003 0.00004 3.13849 D109 -0.00437 0.00000 0.00000 0.00002 0.00002 -0.00435 D110 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D111 3.12417 0.00000 0.00003 0.00004 0.00007 3.12424 D112 -0.01093 0.00000 0.00003 0.00002 0.00004 -0.01089 D113 0.00109 -0.00000 0.00001 -0.00002 -0.00001 0.00108 D114 -3.13828 -0.00000 -0.00001 -0.00001 -0.00002 -3.13830 D115 3.13909 -0.00000 0.00000 -0.00002 -0.00001 3.13908 D116 -0.00028 -0.00000 -0.00001 -0.00001 -0.00002 -0.00030 D117 -0.00135 -0.00000 0.00001 -0.00000 0.00000 -0.00134 D118 -3.14009 -0.00000 0.00002 -0.00004 -0.00002 -3.14011 D119 3.13380 0.00000 0.00001 0.00002 0.00003 3.13382 D120 -0.00494 -0.00000 0.00002 -0.00001 0.00001 -0.00494 D121 0.00298 0.00000 -0.00001 0.00000 -0.00001 0.00297 D122 -3.14147 0.00000 -0.00002 0.00003 0.00001 -3.14146 D123 -3.14082 -0.00000 0.00000 -0.00001 -0.00000 -3.14082 D124 -0.00209 0.00000 -0.00000 0.00002 0.00002 -0.00207 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002752 0.000006 NO RMS Displacement 0.000450 0.000004 NO Predicted change in Energy=-2.174902D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758162 -1.639915 2.626355 2 9 0 -3.561181 -1.002558 1.756533 3 9 0 -6.955484 -0.903554 -1.472686 4 8 0 -0.770013 0.269370 -1.209313 5 7 0 -2.131340 1.985701 0.760104 6 7 0 1.554497 -1.071547 0.258234 7 7 0 -1.850707 2.695030 -0.354592 8 7 0 -3.719473 3.485650 0.630604 9 7 0 8.608015 0.940660 -1.740472 10 6 0 -1.496350 -0.218410 -0.105412 11 6 0 -0.874280 -1.585902 0.302110 12 6 0 -1.374436 0.793087 1.062376 13 6 0 -2.971543 -0.418641 -0.465998 14 6 0 -0.802274 -2.538526 -0.892577 15 6 0 0.487371 -1.410803 0.913004 16 6 0 -3.933914 -0.795185 0.471407 17 6 0 -3.418581 -0.215572 -1.772653 18 6 0 2.653276 -0.967342 1.079334 19 6 0 -5.274758 -0.964512 0.165243 20 6 0 -4.753848 -0.374746 -2.132019 21 6 0 -3.252493 2.459132 1.323539 22 6 0 2.408394 -1.238466 2.403151 23 6 0 -5.661916 -0.746765 -1.150584 24 6 0 3.940017 -0.572624 0.493762 25 6 0 -2.831710 3.583049 -0.386403 26 6 0 5.137429 -0.650330 1.221590 27 6 0 3.977771 -0.102038 -0.827916 28 6 0 6.339554 -0.260656 0.652903 29 6 0 5.174682 0.288802 -1.408096 30 6 0 6.363253 0.212679 -0.667854 31 6 0 7.600465 0.613918 -1.259234 32 1 0 -1.534180 -2.011344 1.065269 33 1 0 -0.322810 1.061705 1.186971 34 1 0 -1.753956 0.384452 1.997541 35 1 0 -0.131232 -2.136914 -1.653227 36 1 0 -1.793174 -2.674916 -1.333719 37 1 0 -0.426447 -3.514464 -0.574508 38 1 0 -0.981372 1.219859 -1.284116 39 1 0 -2.686605 0.069131 -2.520326 40 1 0 -5.988996 -1.253365 0.927569 41 1 0 -5.091430 -0.215169 -3.150312 42 1 0 -3.677016 2.036383 2.223058 43 1 0 3.091302 -1.213816 3.240970 44 1 0 -2.898137 4.326083 -1.168971 45 1 0 5.136237 -1.029779 2.238471 46 1 0 3.051124 -0.045800 -1.389064 47 1 0 7.262390 -0.325011 1.220351 48 1 0 5.197314 0.654799 -2.429620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451914 0.000000 3 F 8.766111 4.686038 0.000000 4 O 4.548960 4.266692 6.301204 0.000000 5 N 4.997720 3.459337 6.050249 2.945778 0.000000 6 N 2.562262 5.331024 8.685856 3.058611 4.814980 7 N 5.872306 4.588543 6.344974 2.789673 1.350721 8 N 7.092506 4.629987 5.844717 4.735934 2.188329 9 N 9.346055 12.809937 15.674672 9.417015 11.076043 10 C 3.816550 2.888816 5.669304 1.408578 2.451619 11 C 2.840757 3.110478 6.371541 2.395267 3.813962 12 C 3.593536 2.913426 6.360285 2.408355 1.444507 13 C 4.996484 2.372399 4.137675 2.423347 2.826682 14 C 3.952891 4.121717 6.393094 2.825888 4.996639 15 C 1.749683 4.155596 7.832299 2.984665 4.291534 16 C 5.231916 1.354061 3.594597 3.737428 3.326552 17 C 6.230988 3.618679 3.615659 2.750897 3.594085 18 C 2.537142 6.251345 9.942090 4.299566 5.631600 19 C 6.550524 2.338803 2.347630 4.868737 4.351861 20 C 7.390875 4.115512 2.358296 4.139712 4.562196 21 C 5.880890 3.502295 5.730504 4.168106 1.341112 22 C 1.712965 6.009126 10.139847 5.042394 5.805519 23 C 7.502026 3.595810 1.342256 4.996668 4.856137 24 C 3.976338 7.618884 11.076478 5.078759 6.593735 25 C 7.017353 5.113912 6.189921 3.988515 2.087227 26 C 4.704320 8.722159 12.392006 6.453915 7.745750 27 C 4.966179 8.020356 10.981540 4.777537 6.648435 28 C 6.078553 9.989643 13.479224 7.368495 8.764340 29 C 6.285093 9.380714 12.188798 5.948049 7.807593 30 C 6.760249 10.288287 13.389641 7.154011 8.794360 31 C 8.185028 11.674339 14.636391 8.377715 10.033321 32 H 2.798175 2.367325 6.087606 3.310488 4.052912 33 H 3.246394 3.882348 7.411368 2.563194 2.075274 34 H 3.286975 2.290840 6.384147 3.356382 2.058560 35 H 4.399188 4.967674 6.937160 2.528894 5.178857 36 H 4.823145 3.933483 5.459531 3.119480 5.120527 37 H 3.893939 4.644350 7.088858 3.852066 5.910979 38 H 5.147433 4.565096 6.343063 0.976575 2.467342 39 H 6.424608 4.494989 4.501888 2.330703 3.839633 40 H 6.968460 2.577668 2.611070 5.841470 5.039951 41 H 8.343711 5.199882 2.600577 4.762027 5.375622 42 H 5.774827 3.076723 5.748922 4.832616 2.128831 43 H 2.450072 6.819363 11.101924 6.075739 6.608146 44 H 7.960286 6.114951 6.625965 4.581208 3.128370 45 H 4.437371 8.710803 12.649045 6.961235 8.006020 46 H 4.891060 7.384629 10.043652 3.838324 5.966896 47 H 6.783127 10.858004 14.482234 8.412850 9.684698 48 H 7.108774 9.847941 12.289617 6.103007 8.102765 6 7 8 9 10 6 N 0.000000 7 N 5.114496 0.000000 8 N 6.980076 2.255655 0.000000 9 N 7.602363 10.695015 12.808823 0.000000 10 C 3.188691 2.945469 4.382243 10.301216 0.000000 11 C 2.483031 4.439712 5.824403 10.023452 1.556625 12 C 3.564008 2.419094 3.596598 10.369526 1.549747 13 C 4.629885 3.311138 4.123764 11.728519 1.531767 14 C 3.005123 5.364582 6.864461 10.068626 2.546431 15 C 1.297142 4.891959 6.461620 8.860879 2.528660 16 C 5.499497 4.147725 4.289158 12.853231 2.570430 17 C 5.439550 3.597322 4.423260 12.082091 2.544538 18 C 1.375637 5.979546 7.787324 6.859351 4.379945 19 C 6.830727 5.038512 4.737026 14.141882 3.860867 20 C 6.781892 4.583776 4.858464 13.432163 3.839645 21 C 6.058690 2.199267 1.323619 12.343645 3.506447 22 C 2.314664 6.420084 7.937881 7.768752 4.751887 23 C 7.359815 5.196621 4.985885 14.381458 4.327065 24 C 2.448490 6.702965 8.669261 5.391850 5.480744 25 C 6.428036 1.323616 1.353482 11.818758 4.038965 26 C 3.734017 7.906316 9.792871 4.832187 6.778976 27 C 2.827000 6.482189 8.616632 4.833130 5.522821 28 C 4.869300 8.765358 10.734027 3.509604 7.872624 29 C 4.211050 7.500392 9.668615 3.510438 6.815930 30 C 5.062708 8.586578 10.679873 2.592185 7.891485 31 C 6.457340 9.719776 11.830441 1.163403 9.207395 32 H 3.327830 4.926068 5.931390 10.929348 2.141621 33 H 2.989582 2.716364 4.209794 9.399161 2.164750 34 H 4.011356 3.298584 3.917806 11.029621 2.202774 35 H 2.762313 5.290627 7.050148 9.265717 2.817790 36 H 4.038813 5.458783 6.746982 11.019192 2.762474 37 H 3.253528 6.374535 7.829299 10.140469 3.496959 38 H 3.749669 1.948304 4.036974 9.604299 1.929550 39 H 5.196969 3.504922 4.761070 11.355007 2.707618 40 H 7.575312 5.861672 5.262812 15.000165 4.724622 41 H 7.517973 5.175674 5.465680 13.820217 4.711266 42 H 6.394411 3.226995 2.153621 12.955006 3.906555 43 H 3.358381 7.254694 8.676730 7.738905 5.765037 44 H 7.141238 2.102537 2.149277 12.007466 4.873252 45 H 4.092913 8.331600 10.069654 5.636299 7.081194 46 H 2.450641 5.710536 7.898809 5.654700 4.728327 47 H 5.836354 9.728804 11.639169 3.489856 8.859150 48 H 4.845095 7.625147 9.843158 3.491351 7.139297 11 12 13 14 15 11 C 0.000000 12 C 2.547106 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529691 3.904978 3.062941 0.000000 15 C 1.502646 2.888904 3.853585 2.488989 0.000000 16 C 3.164688 3.069654 1.395232 3.834952 4.485727 17 C 3.557515 3.637762 1.395862 3.607729 4.888537 18 C 3.664744 4.395664 5.858985 4.277602 2.217086 19 C 4.446242 4.371100 2.449743 4.857944 5.827560 20 C 4.737397 4.794624 2.440116 4.672590 6.149468 21 C 4.802241 2.524086 3.400435 5.990937 5.397362 22 C 3.912932 4.498299 6.152061 4.781252 2.437328 23 C 5.073059 5.064664 2.795431 5.185855 6.520205 24 C 4.923507 5.516511 6.979577 5.317521 3.577579 25 C 5.569887 3.465040 4.004924 6.469042 6.135415 26 C 6.153161 6.671821 8.285956 6.581418 4.721926 27 C 5.198193 5.746353 6.965930 5.365584 4.114190 28 C 7.342938 7.796389 9.379415 7.653948 5.969802 29 C 6.559669 7.017726 8.230978 6.632010 5.499732 30 C 7.520479 7.949994 9.358297 7.678829 6.297682 31 C 8.893723 9.272045 10.651890 8.982114 7.708062 32 H 1.094934 2.808979 2.635809 2.155636 2.114357 33 H 2.845509 1.092518 3.455360 4.185220 2.616247 34 H 2.744196 1.088830 2.862953 4.219275 3.069642 35 H 2.163118 4.183893 3.525527 1.090954 2.737782 36 H 2.169390 4.235995 2.689288 1.093202 3.441893 37 H 2.165264 4.704580 4.009165 1.093100 2.733706 38 H 3.224884 2.417159 2.704585 3.782967 3.728931 39 H 3.740295 3.883510 2.130581 3.605571 4.904292 40 H 5.163536 5.049783 3.426925 5.645056 6.478297 41 H 5.619829 5.707833 3.426495 5.375148 7.004505 42 H 4.966520 2.862664 3.708889 6.237076 5.562504 43 H 4.949867 5.358801 7.150664 5.831038 3.498383 44 H 6.419630 4.447768 4.797079 7.182750 6.979122 45 H 6.339170 6.862573 8.568765 6.880821 4.849123 46 H 4.543213 5.128243 6.104390 4.616153 3.706155 47 H 8.284831 8.710331 10.372363 8.625713 6.868355 48 H 7.024766 7.443188 8.469846 6.968134 6.133792 16 17 18 19 20 16 C 0.000000 17 C 2.374306 0.000000 18 C 6.617423 6.750291 0.000000 19 C 1.385739 2.785992 7.980558 0.000000 20 C 2.761682 1.391912 8.095026 2.428288 0.000000 21 C 3.432353 4.094879 6.832164 4.141563 4.714426 22 C 6.644773 7.241360 1.373306 8.007129 8.521238 23 C 2.370484 2.387821 8.611830 1.388779 1.387876 24 C 7.877107 7.707988 1.467786 9.228953 9.083896 25 C 4.595610 4.086028 7.275955 5.191638 4.733490 26 C 9.103462 9.075231 2.508336 10.470350 10.447967 27 C 8.047574 7.457307 2.478031 9.345562 8.832679 28 C 10.288965 10.055175 3.777551 11.645835 11.438198 29 C 9.363443 8.615768 3.758017 10.641287 9.976977 30 C 10.408907 9.853337 4.267205 11.727026 11.228481 31 C 11.748302 11.062144 5.695960 13.049596 12.424503 32 H 2.755074 3.850918 4.315661 3.987208 4.823625 33 H 4.123122 4.469296 3.603569 5.447134 5.719544 34 H 2.910815 4.164777 4.700441 4.192025 5.160330 35 H 4.557927 3.809526 4.072870 5.580074 4.970218 36 H 3.372630 2.980434 5.339434 4.158581 3.833231 37 H 4.559687 4.612061 4.325242 5.527714 5.568669 38 H 3.982432 2.870386 4.855966 5.030436 4.182497 39 H 3.354593 1.084370 6.522741 3.870302 2.149722 40 H 2.154385 3.869787 8.648336 1.083842 3.414475 41 H 3.846182 2.167111 8.856418 3.404119 1.084595 42 H 3.339469 4.593887 7.099512 3.974009 5.093113 43 H 7.563027 8.277166 2.219299 8.917018 9.545649 44 H 5.476410 4.611065 7.993336 5.951374 5.144795 45 H 9.243656 9.483510 2.740911 10.615619 10.832545 46 H 7.267303 6.483290 2.664678 8.519403 7.847151 47 H 11.231171 11.092934 4.655793 12.597710 12.475209 48 H 9.690084 8.684629 4.627766 10.909618 10.008704 21 22 23 24 25 21 C 0.000000 22 C 6.847148 0.000000 23 C 4.712153 8.831802 0.000000 24 C 7.849348 2.536725 9.743270 0.000000 25 C 2.089055 7.647701 5.228893 7.993785 0.000000 26 C 8.948181 3.031439 11.057232 1.403413 9.165934 27 C 7.966496 3.767519 9.666610 1.403464 7.755246 28 C 9.992715 4.412878 12.145952 2.424960 9.998316 29 C 9.120824 4.950808 10.889011 2.425597 8.717697 30 C 10.073468 5.213233 12.073038 2.799666 9.797243 31 C 11.307618 6.618307 13.332442 4.228447 10.881538 32 H 4.796297 4.234521 4.852563 5.688881 5.923527 33 H 3.248768 3.772182 6.102522 4.617712 3.889378 34 H 2.646543 4.485927 5.144171 5.966462 4.132284 35 H 6.302940 4.869406 5.724827 4.861237 6.451001 36 H 5.962305 5.803513 4.326485 6.374072 6.413898 37 H 6.875535 4.699250 5.949972 5.372302 7.496357 38 H 3.673371 5.579410 5.078674 5.531177 3.132780 39 H 4.561539 7.204822 3.375553 7.308125 4.113673 40 H 4.629026 8.526062 2.163873 9.961772 5.923333 41 H 5.527108 9.388048 2.146383 9.745465 5.212676 42 H 1.080773 6.912981 4.802832 8.235082 3.148969 43 H 7.576993 1.081162 9.804219 2.945945 8.440961 44 H 3.134275 8.478417 5.776902 8.574518 1.081168 45 H 9.131286 2.740765 11.321038 2.164242 9.573732 46 H 7.305374 4.026965 8.744444 2.147722 6.984384 47 H 10.877723 5.078848 13.146745 3.409899 10.942827 48 H 9.420247 5.892215 11.023755 3.410796 8.787184 26 27 28 29 30 26 C 0.000000 27 C 2.417831 0.000000 28 C 1.385768 2.792133 0.000000 29 C 2.792599 1.386348 2.430340 0.000000 30 C 2.411934 2.411471 1.403213 1.402304 0.000000 31 C 3.717440 3.717868 2.451744 2.451996 1.428782 32 H 6.810813 6.132797 8.076549 7.511128 8.385669 33 H 5.722454 4.889690 6.813293 6.128146 6.990326 34 H 7.011709 6.408788 8.229770 7.720980 8.545344 35 H 6.183308 4.658944 7.121071 5.839255 6.976380 36 H 7.659100 6.338718 8.713012 7.572329 8.678069 37 H 6.510449 5.577275 7.607403 6.821462 7.745988 38 H 6.871383 5.152536 7.716212 6.227298 7.438932 39 H 8.702590 6.878041 9.573384 7.942615 9.238624 40 H 11.146634 10.185466 12.371502 11.509184 12.540842 41 H 11.132496 9.362517 12.047154 10.425083 11.728402 42 H 9.269079 8.513346 10.395839 9.725836 10.606143 43 H 2.929513 4.310187 4.261190 5.311511 5.293341 44 H 9.749349 8.185517 10.473411 9.029243 10.146160 45 H 1.085371 3.406681 2.133904 3.877833 3.390574 46 H 3.396121 1.084769 3.876798 2.149841 3.399581 47 H 2.149719 3.877349 1.085249 3.412334 2.159369 48 H 3.877922 2.150707 3.412436 1.085346 2.158403 31 32 33 34 35 31 C 0.000000 32 H 9.784532 0.000000 33 H 8.304380 3.305429 0.000000 34 H 9.907796 2.580169 1.778727 0.000000 35 H 8.215926 3.061740 4.281891 4.724260 0.000000 36 H 9.953011 2.502508 4.741116 4.523114 1.775833 37 H 9.052276 2.485018 4.904577 4.855849 1.774381 38 H 8.603239 4.033098 2.562224 3.473336 3.482371 39 H 10.378389 4.302668 4.507414 4.623893 3.485460 40 H 13.890368 4.520938 6.126377 4.665068 6.461778 41 H 12.858762 5.800982 6.571314 6.164306 5.526114 42 H 11.888286 4.724015 3.643374 2.545171 6.709291 43 H 6.627594 5.173472 4.588362 5.251390 5.932116 44 H 11.135931 6.856763 4.779010 5.183860 7.047028 45 H 4.583460 6.843562 5.939794 7.037958 6.642084 46 H 4.598759 5.559868 4.387022 5.894319 3.817058 47 H 2.672868 8.958093 7.710990 9.077547 8.136712 48 H 2.673315 8.039625 6.611889 8.245786 6.065463 36 37 38 39 40 36 H 0.000000 37 H 1.774594 0.000000 38 H 3.978788 4.819263 0.000000 39 H 3.120264 4.662261 2.400043 0.000000 40 H 4.973847 6.189569 6.007053 4.954066 0.000000 41 H 4.497650 6.267550 4.736514 2.502178 4.302625 42 H 6.196439 7.014591 4.498164 5.229789 4.224451 43 H 6.849868 5.676743 6.556360 8.259703 9.370443 44 H 7.089575 8.242380 3.651832 4.471303 6.714100 45 H 7.967669 6.710437 7.409091 9.222288 11.204431 46 H 5.512036 4.978819 4.227758 5.849316 9.410036 47 H 9.697864 8.515418 8.753205 10.636283 13.287092 48 H 7.820161 7.242298 6.309329 7.906162 11.834075 41 42 43 44 45 41 H 0.000000 42 H 5.995261 0.000000 43 H 10.430862 7.576943 0.000000 44 H 5.418415 4.165962 9.274235 0.000000 45 H 11.589122 9.331400 2.284871 10.239487 0.000000 46 H 8.332579 7.915225 4.775258 7.386171 4.298246 47 H 13.104642 11.236201 4.719201 11.427067 2.460446 48 H 10.350579 10.114837 6.331082 8.977967 4.963125 46 47 48 46 H 0.000000 47 H 4.962032 0.000000 48 H 2.485905 4.306606 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2866038 0.0628848 0.0602357 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8018598084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7475719012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000028 -0.000019 0.000017 Rot= 1.000000 -0.000015 -0.000001 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2424 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1632. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1301 817. Error on total polarization charges = 0.00930 SCF Done: E(RAPFD) = -1794.26024584 A.U. after 6 cycles NFock= 6 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 0.000002533 -0.000004857 -0.000003368 2 9 0.000004394 0.000000861 0.000001434 3 9 -0.000007986 0.000000389 -0.000000361 4 8 -0.000001019 0.000002083 -0.000003979 5 7 -0.000009003 0.000011501 0.000016066 6 7 -0.000007015 0.000000658 0.000008120 7 7 -0.000001445 -0.000002787 -0.000000708 8 7 0.000005226 -0.000001754 0.000001378 9 7 -0.000012431 0.000008723 0.000007385 10 6 -0.000006761 -0.000004380 0.000004388 11 6 0.000005922 0.000005543 -0.000003198 12 6 0.000000059 -0.000004131 -0.000006587 13 6 -0.000002054 -0.000000503 -0.000000686 14 6 -0.000001097 0.000000149 0.000003243 15 6 0.000004503 0.000001999 -0.000007503 16 6 0.000009881 0.000000591 0.000000223 17 6 0.000002667 0.000001218 0.000004333 18 6 0.000008219 0.000003931 0.000001510 19 6 -0.000013820 0.000000303 -0.000010380 20 6 -0.000004978 -0.000001115 0.000000571 21 6 0.000006030 -0.000008676 -0.000004402 22 6 -0.000001575 -0.000003458 -0.000002834 23 6 0.000012000 0.000001037 0.000011898 24 6 -0.000001235 -0.000004300 -0.000006439 25 6 0.000003626 0.000000983 0.000003339 26 6 -0.000002238 0.000003492 -0.000010709 27 6 0.000000355 -0.000005402 0.000009208 28 6 -0.000008439 0.000001558 -0.000009672 29 6 0.000004506 0.000001110 0.000003788 30 6 -0.000004834 0.000007896 0.000005925 31 6 0.000020357 -0.000015181 -0.000021779 32 1 -0.000002744 0.000000017 0.000004971 33 1 0.000002882 -0.000001014 -0.000000832 34 1 -0.000001848 -0.000001598 0.000001505 35 1 -0.000001900 0.000001644 0.000001287 36 1 -0.000002806 -0.000000609 -0.000003762 37 1 0.000000625 -0.000002579 -0.000004149 38 1 0.000002370 0.000003329 0.000001469 39 1 -0.000000578 0.000002170 0.000001864 40 1 0.000003227 -0.000000082 0.000002450 41 1 -0.000000329 0.000001865 0.000003420 42 1 -0.000001583 -0.000001479 0.000004422 43 1 0.000001576 -0.000001620 -0.000002153 44 1 -0.000002303 0.000002033 0.000004066 45 1 0.000000961 -0.000002011 0.000001886 46 1 -0.000002944 0.000000907 -0.000003002 47 1 0.000000980 -0.000000123 -0.000002682 48 1 0.000000066 0.000001672 -0.000000966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021779 RMS 0.000005525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021962 RMS 0.000003026 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= -1.62D-08 DEPred=-2.17D-08 R= 7.44D-01 Trust test= 7.44D-01 RLast= 1.94D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00170 0.00362 0.00469 0.00675 0.00720 Eigenvalues --- 0.00998 0.01014 0.01330 0.01513 0.01634 Eigenvalues --- 0.01714 0.01808 0.01840 0.01988 0.02049 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02171 0.02179 0.02191 0.02197 0.02201 Eigenvalues --- 0.02220 0.02224 0.02243 0.02250 0.02261 Eigenvalues --- 0.02417 0.02437 0.02499 0.02506 0.02702 Eigenvalues --- 0.02783 0.03925 0.04528 0.04900 0.05191 Eigenvalues --- 0.05605 0.05663 0.05695 0.05905 0.06431 Eigenvalues --- 0.06756 0.07934 0.08462 0.09205 0.12733 Eigenvalues --- 0.14706 0.15765 0.15958 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16022 0.16084 0.16218 0.16309 0.16975 Eigenvalues --- 0.17356 0.19082 0.20460 0.21969 0.22308 Eigenvalues --- 0.22712 0.22818 0.23465 0.23937 0.24151 Eigenvalues --- 0.24359 0.24655 0.24779 0.24993 0.25002 Eigenvalues --- 0.25153 0.25262 0.25647 0.25996 0.27341 Eigenvalues --- 0.27640 0.29024 0.29340 0.29573 0.30837 Eigenvalues --- 0.32138 0.32855 0.33774 0.34232 0.34450 Eigenvalues --- 0.34459 0.34515 0.34681 0.34835 0.35330 Eigenvalues --- 0.35339 0.35350 0.35414 0.35453 0.35503 Eigenvalues --- 0.35586 0.35889 0.35892 0.36060 0.36069 Eigenvalues --- 0.36809 0.41230 0.41529 0.41642 0.42323 Eigenvalues --- 0.42842 0.43503 0.44880 0.45418 0.46107 Eigenvalues --- 0.46568 0.46685 0.47389 0.47521 0.47786 Eigenvalues --- 0.48152 0.48852 0.48894 0.50317 0.52235 Eigenvalues --- 0.52837 0.53441 0.55742 0.56484 0.60898 Eigenvalues --- 0.62445 0.65800 1.26805 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-2.67822309D-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: 1.40748 -0.21647 -0.28057 0.08956 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00037409 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00005 0.00000 0.00005 3.30647 R2 3.23703 0.00000 -0.00001 0.00000 -0.00001 3.23702 R3 2.55880 0.00000 0.00001 0.00000 0.00002 2.55882 R4 2.53650 0.00001 -0.00002 0.00001 -0.00001 2.53649 R5 2.66183 0.00001 -0.00003 0.00001 -0.00002 2.66181 R6 1.84546 0.00000 -0.00001 0.00001 -0.00000 1.84546 R7 2.55249 0.00000 -0.00001 0.00000 -0.00001 2.55248 R8 2.72972 0.00000 -0.00001 0.00001 -0.00000 2.72972 R9 2.53433 -0.00001 0.00000 -0.00001 -0.00001 2.53433 R10 2.45124 -0.00001 -0.00001 -0.00001 -0.00002 2.45122 R11 2.59958 0.00000 0.00002 0.00000 0.00003 2.59960 R12 2.50127 -0.00000 -0.00001 -0.00000 -0.00001 2.50126 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00001 -0.00000 0.00001 2.55772 R15 2.19851 -0.00001 0.00001 -0.00001 -0.00000 2.19851 R16 2.94159 -0.00000 0.00004 -0.00000 0.00004 2.94163 R17 2.92860 -0.00000 -0.00001 0.00001 -0.00000 2.92859 R18 2.89462 -0.00001 0.00001 0.00000 0.00001 2.89463 R19 2.89070 0.00000 -0.00001 0.00001 0.00000 2.89070 R20 2.83959 0.00000 -0.00001 -0.00000 -0.00002 2.83957 R21 2.06912 0.00001 -0.00001 0.00001 -0.00000 2.06912 R22 2.06456 0.00000 0.00000 0.00000 0.00001 2.06457 R23 2.05759 0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63661 -0.00001 -0.00002 -0.00001 -0.00002 2.63658 R25 2.63780 -0.00000 0.00002 -0.00000 0.00001 2.63781 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06585 0.00000 -0.00000 0.00001 0.00000 2.06586 R28 2.06566 0.00000 0.00000 0.00000 0.00001 2.06567 R29 2.61867 0.00001 0.00000 0.00001 0.00001 2.61868 R30 2.63033 0.00000 -0.00001 0.00000 -0.00001 2.63032 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59517 -0.00000 -0.00000 -0.00000 -0.00001 2.59517 R33 2.77371 -0.00000 -0.00001 -0.00001 -0.00001 2.77370 R34 2.62441 -0.00001 -0.00000 -0.00001 -0.00001 2.62440 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62271 -0.00000 0.00002 0.00000 0.00002 2.62272 R37 2.04959 -0.00000 0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65207 -0.00001 0.00000 -0.00001 -0.00001 2.65206 R41 2.65216 -0.00001 -0.00000 -0.00001 -0.00001 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61872 -0.00000 0.00001 -0.00000 0.00001 2.61873 R44 2.05105 0.00000 -0.00001 0.00001 0.00000 2.05105 R45 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65169 -0.00001 -0.00000 -0.00001 -0.00001 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64997 -0.00001 0.00000 -0.00001 -0.00000 2.64997 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05100 R51 2.70001 0.00001 -0.00001 0.00001 0.00001 2.70001 A1 1.56161 0.00000 -0.00001 0.00000 -0.00001 1.56160 A2 1.86029 0.00000 0.00001 0.00001 0.00002 1.86032 A3 2.09139 -0.00001 -0.00001 -0.00000 -0.00001 2.09138 A4 1.91242 0.00000 0.00000 0.00000 0.00001 1.91243 A5 2.26736 0.00000 0.00003 0.00000 0.00004 2.26740 A6 1.95586 0.00001 0.00000 0.00001 0.00002 1.95588 A7 1.79074 -0.00000 0.00001 -0.00000 0.00001 1.79074 A8 1.79033 0.00000 0.00001 -0.00000 0.00001 1.79033 A9 1.87897 0.00000 0.00002 -0.00000 0.00002 1.87899 A10 1.90071 0.00000 -0.00001 0.00002 0.00002 1.90072 A11 1.93627 0.00000 -0.00001 0.00002 0.00001 1.93627 A12 1.92268 -0.00000 0.00001 -0.00005 -0.00004 1.92265 A13 1.90886 0.00000 -0.00001 -0.00001 -0.00002 1.90884 A14 1.91608 -0.00000 0.00000 0.00001 0.00001 1.91610 A15 1.94060 -0.00000 -0.00001 0.00001 -0.00000 1.94060 A16 1.94571 -0.00000 -0.00001 -0.00002 -0.00002 1.94569 A17 1.85768 0.00000 -0.00001 -0.00000 -0.00001 1.85767 A18 1.92562 0.00000 -0.00000 0.00001 0.00001 1.92563 A19 1.90789 0.00000 0.00001 0.00001 0.00002 1.90791 A20 1.88394 -0.00000 0.00002 -0.00001 0.00001 1.88396 A21 1.91768 0.00000 -0.00003 0.00006 0.00003 1.91771 A22 1.90207 -0.00000 -0.00001 -0.00000 -0.00001 1.90205 A23 1.88277 -0.00000 0.00003 -0.00003 0.00000 1.88277 A24 1.89878 -0.00000 -0.00001 0.00000 -0.00001 1.89877 A25 1.95500 -0.00000 0.00003 -0.00003 0.00000 1.95500 A26 1.90693 0.00000 -0.00002 -0.00000 -0.00002 1.90690 A27 2.14290 -0.00001 0.00004 -0.00001 0.00003 2.14293 A28 2.10572 0.00001 -0.00003 0.00001 -0.00001 2.10571 A29 2.03453 0.00000 -0.00001 0.00000 -0.00001 2.03451 A30 1.92222 -0.00000 0.00002 -0.00002 -0.00000 1.92222 A31 1.92857 0.00000 -0.00000 0.00002 0.00001 1.92858 A32 1.92297 0.00000 -0.00001 0.00002 0.00001 1.92298 A33 1.89875 -0.00000 -0.00000 -0.00001 -0.00001 1.89874 A34 1.89660 -0.00000 0.00000 -0.00001 -0.00001 1.89659 A35 1.89407 -0.00000 -0.00000 -0.00001 -0.00001 1.89406 A36 1.98365 -0.00000 -0.00000 -0.00001 -0.00001 1.98364 A37 2.12127 0.00000 -0.00003 -0.00000 -0.00003 2.12124 A38 2.17821 0.00000 0.00003 0.00001 0.00004 2.17825 A39 2.08188 -0.00000 0.00000 -0.00001 -0.00001 2.08187 A40 2.04579 0.00000 -0.00002 0.00001 -0.00001 2.04578 A41 2.15549 -0.00000 0.00001 0.00000 0.00002 2.15551 A42 2.13208 -0.00000 0.00001 -0.00000 0.00000 2.13208 A43 2.05720 0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09389 0.00000 -0.00001 0.00001 0.00000 2.09389 A45 2.00203 -0.00000 -0.00001 -0.00001 -0.00002 2.00201 A46 2.07426 -0.00000 -0.00000 -0.00001 -0.00001 2.07425 A47 2.20680 0.00001 0.00001 0.00001 0.00003 2.20683 A48 2.04870 -0.00000 0.00000 -0.00000 -0.00000 2.04870 A49 2.11158 -0.00000 0.00000 -0.00001 -0.00001 2.11157 A50 2.12291 0.00000 -0.00001 0.00001 0.00001 2.12291 A51 2.06660 0.00000 0.00001 0.00000 0.00001 2.06661 A52 2.12252 -0.00000 0.00000 -0.00000 0.00000 2.12252 A53 2.09406 0.00000 -0.00001 0.00000 -0.00001 2.09405 A54 1.92706 -0.00000 -0.00001 0.00000 -0.00001 1.92705 A55 2.14118 0.00000 -0.00003 0.00001 -0.00002 2.14116 A56 2.21491 -0.00000 0.00004 -0.00001 0.00003 2.21494 A57 1.92161 -0.00000 0.00002 0.00000 0.00002 1.92163 A58 2.10933 0.00000 -0.00002 0.00000 -0.00002 2.10931 A59 2.25218 -0.00000 0.00001 -0.00000 0.00000 2.25218 A60 2.06885 0.00000 0.00001 0.00000 0.00002 2.06886 A61 2.08538 -0.00000 0.00000 -0.00000 -0.00000 2.08537 A62 2.12896 0.00000 -0.00002 0.00000 -0.00001 2.12895 A63 2.12490 0.00000 0.00001 0.00000 0.00001 2.12492 A64 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A65 2.07602 -0.00000 -0.00001 -0.00001 -0.00001 2.07601 A66 2.00401 -0.00000 -0.00001 0.00000 -0.00001 2.00400 A67 2.12235 0.00000 0.00001 0.00001 0.00001 2.12237 A68 2.15680 -0.00000 0.00001 -0.00001 -0.00000 2.15680 A69 2.10802 0.00000 0.00000 0.00000 0.00001 2.10802 A70 2.09937 -0.00000 0.00001 0.00000 0.00001 2.09938 A71 2.07572 -0.00000 -0.00001 -0.00000 -0.00001 2.07571 A72 2.10815 0.00000 0.00001 0.00000 0.00001 2.10816 A73 2.07323 -0.00000 -0.00001 0.00000 -0.00001 2.07321 A74 2.10181 -0.00000 0.00001 -0.00001 -0.00000 2.10181 A75 2.08951 0.00000 -0.00000 0.00001 0.00001 2.08952 A76 2.10181 -0.00000 0.00000 -0.00001 -0.00000 2.10181 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08926 0.00000 -0.00001 0.00001 -0.00000 2.08926 A79 2.10245 -0.00000 0.00001 0.00000 0.00001 2.10246 A80 2.09147 -0.00000 -0.00000 -0.00001 -0.00001 2.09146 A81 2.09538 -0.00001 0.00000 -0.00001 -0.00001 2.09537 A82 2.09317 0.00000 -0.00001 0.00001 -0.00000 2.09317 A83 2.09463 0.00000 0.00001 0.00000 0.00001 2.09464 A84 3.14132 -0.00000 0.00007 -0.00009 -0.00001 3.14131 A85 3.14148 -0.00002 0.00014 -0.00074 -0.00060 3.14088 D1 0.00518 0.00000 -0.00001 0.00003 0.00002 0.00519 D2 -3.12494 0.00000 0.00002 0.00001 0.00003 -3.12491 D3 -0.00449 -0.00000 0.00002 -0.00003 -0.00002 -0.00451 D4 3.12569 -0.00000 0.00006 -0.00001 0.00005 3.12574 D5 -2.85115 0.00000 0.00010 0.00010 0.00020 -2.85096 D6 -0.76674 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-0.00003 -0.00001 -3.12128 D61 1.06365 0.00000 0.00001 -0.00001 -0.00000 1.06365 D62 -1.02926 -0.00000 0.00002 -0.00003 -0.00001 -1.02927 D63 1.88048 0.00000 -0.00000 0.00022 0.00022 1.88069 D64 -1.24832 0.00000 0.00003 0.00020 0.00024 -1.24808 D65 -2.23750 0.00000 -0.00002 0.00022 0.00020 -2.23730 D66 0.91689 0.00000 0.00001 0.00021 0.00022 0.91711 D67 -0.15379 0.00000 -0.00000 0.00024 0.00024 -0.15356 D68 3.00060 0.00000 0.00003 0.00022 0.00026 3.00085 D69 -0.00616 0.00000 0.00001 0.00003 0.00004 -0.00613 D70 3.12727 -0.00000 0.00002 -0.00000 0.00002 3.12728 D71 -3.13801 0.00000 0.00000 0.00003 0.00003 -3.13798 D72 -0.00458 0.00000 0.00001 -0.00000 0.00001 -0.00457 D73 -3.12953 -0.00000 -0.00002 -0.00001 -0.00003 -3.12956 D74 0.01878 -0.00000 -0.00002 -0.00002 -0.00004 0.01875 D75 0.00254 -0.00000 -0.00001 -0.00001 -0.00002 0.00251 D76 -3.13233 -0.00000 -0.00001 -0.00002 -0.00003 -3.13236 D77 3.13660 -0.00000 0.00001 -0.00002 -0.00001 3.13659 D78 -0.00253 -0.00000 0.00001 -0.00002 -0.00001 -0.00254 D79 0.00301 0.00000 -0.00000 0.00001 0.00001 0.00302 D80 -3.13612 0.00000 -0.00000 0.00001 0.00001 -3.13611 D81 0.00089 0.00000 0.00000 0.00002 0.00002 0.00091 D82 -3.14097 -0.00000 0.00001 -0.00000 0.00001 -3.14097 D83 3.13562 0.00000 -0.00000 0.00003 0.00003 3.13564 D84 -0.00624 -0.00000 0.00000 0.00001 0.00001 -0.00623 D85 0.00320 0.00000 -0.00002 0.00004 0.00001 0.00322 D86 -3.12578 -0.00000 -0.00007 0.00001 -0.00006 -3.12584 D87 3.12996 0.00000 0.00002 0.00002 0.00004 3.13001 D88 0.00098 0.00000 -0.00002 -0.00001 -0.00003 0.00095 D89 -2.96289 -0.00000 -0.00036 -0.00017 -0.00053 -2.96342 D90 0.18090 -0.00000 -0.00037 -0.00013 -0.00050 0.18040 D91 0.19408 -0.00000 -0.00040 -0.00016 -0.00056 0.19352 D92 -2.94531 -0.00000 -0.00042 -0.00012 -0.00053 -2.94584 D93 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00074 -0.00000 -0.00001 -0.00000 -0.00001 0.00073 D95 -0.00186 0.00000 0.00000 -0.00001 -0.00000 -0.00186 D96 3.13985 -0.00000 -0.00001 -0.00001 -0.00001 3.13984 D97 3.13911 -0.00000 -0.00000 -0.00001 -0.00001 3.13909 D98 -0.00260 -0.00000 0.00001 -0.00001 -0.00000 -0.00261 D99 -0.00223 0.00000 -0.00001 0.00001 -0.00000 -0.00223 D100 3.13925 0.00000 0.00000 0.00001 0.00001 3.13926 D101 -3.13111 0.00000 -0.00004 0.00002 -0.00001 -3.13112 D102 0.02366 0.00000 -0.00006 0.00001 -0.00005 0.02361 D103 0.00829 -0.00000 -0.00002 -0.00002 -0.00004 0.00825 D104 -3.12013 -0.00000 -0.00004 -0.00004 -0.00008 -3.12021 D105 3.13281 -0.00000 0.00003 -0.00002 0.00001 3.13282 D106 -0.00524 -0.00000 0.00003 -0.00002 0.00001 -0.00523 D107 -0.00664 0.00000 0.00002 0.00002 0.00003 -0.00661 D108 3.13849 0.00000 0.00002 0.00002 0.00004 3.13853 D109 -0.00435 -0.00000 0.00001 0.00000 0.00001 -0.00434 D110 -3.13948 0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D111 3.12424 0.00000 0.00003 0.00002 0.00005 3.12429 D112 -0.01089 0.00000 0.00002 0.00001 0.00004 -0.01085 D113 0.00108 0.00000 -0.00000 0.00000 0.00000 0.00108 D114 -3.13830 -0.00000 -0.00001 -0.00000 -0.00001 -3.13831 D115 3.13908 0.00000 -0.00000 0.00000 -0.00000 3.13908 D116 -0.00030 -0.00000 -0.00001 -0.00001 -0.00002 -0.00032 D117 -0.00134 0.00000 0.00001 0.00002 0.00003 -0.00132 D118 -3.14011 0.00000 -0.00000 0.00003 0.00002 -3.14008 D119 3.13382 0.00000 0.00001 0.00002 0.00004 3.13386 D120 -0.00494 0.00000 0.00001 0.00003 0.00003 -0.00490 D121 0.00297 -0.00000 -0.00001 -0.00002 -0.00003 0.00294 D122 -3.14146 -0.00000 -0.00000 -0.00003 -0.00003 -3.14149 D123 -3.14082 -0.00000 -0.00000 -0.00002 -0.00002 -3.14084 D124 -0.00207 -0.00000 0.00001 -0.00002 -0.00001 -0.00208 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002037 0.000006 NO RMS Displacement 0.000374 0.000004 NO Predicted change in Energy=-1.330916D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758114 -1.640441 2.626228 2 9 0 -3.561196 -1.002460 1.756559 3 9 0 -6.955594 -0.903451 -1.472570 4 8 0 -0.770054 0.269166 -1.209451 5 7 0 -2.131064 1.985653 0.760063 6 7 0 1.554394 -1.071610 0.258195 7 7 0 -1.850224 2.695075 -0.354515 8 7 0 -3.718840 3.485979 0.630723 9 7 0 8.607732 0.941561 -1.740227 10 6 0 -1.496362 -0.218543 -0.105513 11 6 0 -0.874370 -1.586088 0.302030 12 6 0 -1.374307 0.792932 1.062276 13 6 0 -2.971589 -0.418697 -0.466013 14 6 0 -0.802432 -2.538728 -0.892648 15 6 0 0.487292 -1.411036 0.912894 16 6 0 -3.933951 -0.795145 0.471421 17 6 0 -3.418667 -0.215651 -1.772666 18 6 0 2.653186 -0.967477 1.079309 19 6 0 -5.274823 -0.964418 0.165313 20 6 0 -4.753946 -0.374786 -2.131982 21 6 0 -3.252105 2.459278 1.323551 22 6 0 2.408310 -1.238840 2.403075 23 6 0 -5.662015 -0.746720 -1.150505 24 6 0 3.939894 -0.572623 0.493772 25 6 0 -2.831018 3.583324 -0.386246 26 6 0 5.137242 -0.649783 1.221758 27 6 0 3.977690 -0.102424 -0.828039 28 6 0 6.339338 -0.259998 0.653080 29 6 0 5.174570 0.288528 -1.408212 30 6 0 6.363080 0.212910 -0.667824 31 6 0 7.600273 0.614234 -1.259196 32 1 0 -1.534293 -2.011459 1.065206 33 1 0 -0.322642 1.061422 1.186849 34 1 0 -1.753830 0.384330 1.997452 35 1 0 -0.131371 -2.137162 -1.653305 36 1 0 -1.793339 -2.675065 -1.333795 37 1 0 -0.426660 -3.514693 -0.574587 38 1 0 -0.981202 1.219707 -1.284170 39 1 0 -2.686704 0.069007 -2.520369 40 1 0 -5.989043 -1.253191 0.927684 41 1 0 -5.091556 -0.215234 -3.150269 42 1 0 -3.676760 2.036453 2.222974 43 1 0 3.091220 -1.214344 3.240897 44 1 0 -2.897262 4.326475 -1.168718 45 1 0 5.136036 -1.028855 2.238780 46 1 0 3.051088 -0.046575 -1.389301 47 1 0 7.262121 -0.323933 1.220658 48 1 0 5.197232 0.654211 -2.429845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.451941 0.000000 3 F 8.766104 4.686045 0.000000 4 O 4.549102 4.266698 6.301203 0.000000 5 N 4.997848 3.459349 6.050427 2.945787 0.000000 6 N 2.562267 5.330960 8.685834 3.058549 4.814699 7 N 5.872390 4.588662 6.345410 2.789753 1.350716 8 N 7.092626 4.630166 5.845298 4.735975 2.188319 9 N 9.346078 12.809744 15.674592 9.416832 11.075348 10 C 3.816656 2.888837 5.669317 1.408567 2.451642 11 C 2.840749 3.110516 6.371537 2.395291 3.813975 12 C 3.593671 2.913407 6.360340 2.408359 1.444506 13 C 4.996529 2.372391 4.137684 2.423347 2.826773 14 C 3.952811 4.121795 6.393109 2.825895 4.996674 15 C 1.749710 4.155593 7.832281 2.984685 4.291461 16 C 5.231940 1.354070 3.594601 3.737423 3.326643 17 C 6.231035 3.618675 3.615657 2.750892 3.594215 18 C 2.537152 6.251274 9.942074 4.299567 5.631336 19 C 6.550530 2.338809 2.347630 4.868742 4.351996 20 C 7.390889 4.115504 2.358297 4.139702 4.562358 21 C 5.881031 3.502379 5.730799 4.168125 1.341109 22 C 1.712959 6.009064 10.139813 5.042462 5.805407 23 C 7.502033 3.595811 1.342251 4.996677 4.856310 24 C 3.976346 7.618775 11.076443 5.078699 6.593346 25 C 7.017449 5.114116 6.190588 3.988594 2.087226 26 C 4.704329 8.721996 12.391951 6.453789 7.745125 27 C 4.966199 8.020287 10.981519 4.777513 6.648234 28 C 6.078569 9.989469 13.479156 7.368344 8.763681 29 C 6.285119 9.380620 12.188758 5.947977 7.807300 30 C 6.760277 10.288149 13.389584 7.153889 8.793860 31 C 8.185061 11.674197 14.636330 8.377585 10.032802 32 H 2.798137 2.367359 6.087569 3.310494 4.052920 33 H 3.246523 3.882320 7.411429 2.563220 2.075269 34 H 3.287084 2.290805 6.384182 3.356383 2.058561 35 H 4.399127 4.967738 6.937199 2.528901 5.178873 36 H 4.823084 3.933601 5.459556 3.119466 5.120605 37 H 3.893806 4.644445 7.088860 3.852086 5.911015 38 H 5.147512 4.565131 6.343237 0.976573 2.467335 39 H 6.424674 4.494984 4.501886 2.330690 3.839727 40 H 6.968439 2.577662 2.611084 5.841469 5.040061 41 H 8.343726 5.199873 2.600568 4.762016 5.375790 42 H 5.774969 3.076669 5.748986 4.832575 2.128818 43 H 2.450054 6.819296 11.101887 6.075840 6.608083 44 H 7.960369 6.115194 6.626802 4.581313 3.128371 45 H 4.437382 8.710630 12.649006 6.961110 8.005286 46 H 4.891075 7.384608 10.043647 3.838380 5.966943 47 H 6.783136 10.857798 14.482152 8.412671 9.683918 48 H 7.108803 9.847873 12.289583 6.102961 8.102603 6 7 8 9 10 6 N 0.000000 7 N 5.114172 0.000000 8 N 6.979784 2.255648 0.000000 9 N 7.602377 10.694104 12.807804 0.000000 10 C 3.188591 2.945572 4.382343 10.301012 0.000000 11 C 2.483042 4.439786 5.824509 10.023476 1.556645 12 C 3.563755 2.419079 3.596606 10.369051 1.549745 13 C 4.629827 3.311415 4.124040 11.728368 1.531770 14 C 3.005246 5.364714 6.864633 10.068863 2.546445 15 C 1.297130 4.891876 6.461572 8.860887 2.528651 16 C 5.499439 4.147978 4.289483 12.853068 2.570441 17 C 5.439522 3.597707 4.423623 12.081990 2.544537 18 C 1.375651 5.979201 7.786990 6.859361 4.379891 19 C 6.830690 5.038848 4.737480 14.141753 3.860887 20 C 6.781863 4.584216 4.858959 13.432077 3.839641 21 C 6.058431 2.199267 1.323619 12.342850 3.506506 22 C 2.314660 6.419899 7.937701 7.768780 4.751892 23 C 7.359792 5.197047 4.986425 14.381368 4.327083 24 C 2.448488 6.702455 8.668749 5.391866 5.480637 25 C 6.427717 1.323612 1.353488 11.817664 4.039098 26 C 3.734059 7.905530 9.792040 4.832187 6.778814 27 C 2.826940 6.481884 8.616333 4.833144 5.522750 28 C 4.869327 8.764511 10.733117 3.509597 7.872444 29 C 4.211005 7.499966 9.668179 3.510455 6.815825 30 C 5.062704 8.585900 10.679154 2.592189 7.891335 31 C 6.457337 9.719067 11.829668 1.163403 9.207240 32 H 3.327847 4.926143 5.931513 10.929385 2.141628 33 H 2.989228 2.716272 4.209741 9.398602 2.164746 34 H 4.011125 3.298573 3.917836 11.029176 2.202773 35 H 2.762433 5.290731 7.050279 9.265960 2.817794 36 H 4.038912 5.458995 6.747247 11.019413 2.762494 37 H 3.253729 6.374652 7.829472 10.140866 3.496984 38 H 3.749436 1.948376 4.037012 9.603802 1.929556 39 H 5.196954 3.505261 4.761342 11.354922 2.707606 40 H 7.575264 5.861967 5.263244 15.000018 4.724636 41 H 7.517955 5.176135 5.466189 13.820162 4.711260 42 H 6.394168 3.226989 2.153638 12.954323 3.906532 43 H 3.358380 7.254544 8.676575 7.738955 5.765066 44 H 7.140914 2.102542 2.149281 12.006214 4.873409 45 H 4.093007 8.330706 10.068684 5.636285 7.081031 46 H 2.450517 5.710542 7.898820 5.654720 4.728317 47 H 5.836395 9.727817 11.638082 3.489840 8.858942 48 H 4.845027 7.624878 9.842882 3.491369 7.139217 11 12 13 14 15 11 C 0.000000 12 C 2.547086 0.000000 13 C 2.520123 2.520917 0.000000 14 C 1.529691 3.904962 3.062972 0.000000 15 C 1.502638 2.888830 3.853568 2.488988 0.000000 16 C 3.164700 3.069671 1.395219 3.834995 4.485712 17 C 3.557514 3.637794 1.395868 3.607743 4.888527 18 C 3.664763 4.395455 5.858949 4.277703 2.217101 19 C 4.446252 4.371138 2.449749 4.857985 5.827548 20 C 4.737381 4.794664 2.440118 4.672586 6.149444 21 C 4.802303 2.524104 3.400584 5.991035 5.397319 22 C 3.912922 4.498225 6.152042 4.781251 2.437335 23 C 5.073061 5.064718 2.795446 5.185879 6.520192 24 C 4.923516 5.516218 6.979504 5.317648 3.577577 25 C 5.570010 3.465041 4.005284 6.469245 6.135354 26 C 6.153214 6.671367 8.285839 6.581684 4.721964 27 C 5.198153 5.746201 6.965887 5.365568 4.114145 28 C 7.342978 7.795924 9.379282 7.654199 5.969827 29 C 6.559633 7.017515 8.230906 6.632023 5.499693 30 C 7.520485 7.949643 9.358190 7.678973 6.297679 31 C 8.893729 9.271691 10.651778 8.982259 7.708061 32 H 1.094932 2.808952 2.635782 2.155650 2.114358 33 H 2.845455 1.092522 3.455377 4.185163 2.616121 34 H 2.744168 1.088829 2.862945 4.219255 3.069566 35 H 2.163115 4.183864 3.525567 1.090953 2.737770 36 H 2.169401 4.236006 2.689333 1.093204 3.441898 37 H 2.165276 4.704571 4.009195 1.093103 2.733731 38 H 3.224892 2.417121 2.704698 3.783000 3.728857 39 H 3.740298 3.883529 2.130585 3.605584 4.904291 40 H 5.163541 5.049804 3.426923 5.645100 6.478275 41 H 5.619810 5.707878 3.426497 5.375134 7.004483 42 H 4.966510 2.862666 3.708865 6.237079 5.562447 43 H 4.949852 5.358776 7.150657 5.831013 3.498389 44 H 6.419781 4.447770 4.797497 7.183004 6.979065 45 H 6.339281 6.862043 8.568651 6.881203 4.849211 46 H 4.543117 5.128266 6.104390 4.615962 3.706063 47 H 8.284890 8.709785 10.372207 8.626030 6.868393 48 H 7.024701 7.443069 8.469794 6.968056 6.133734 16 17 18 19 20 16 C 0.000000 17 C 2.374291 0.000000 18 C 6.617372 6.750289 0.000000 19 C 1.385746 2.785988 7.980522 0.000000 20 C 2.761666 1.391906 8.095015 2.428280 0.000000 21 C 3.432536 4.095064 6.831893 4.141811 4.714674 22 C 6.644730 7.241367 1.373302 8.007086 8.521223 23 C 2.370483 2.387830 8.611816 1.388771 1.387884 24 C 7.877021 7.707956 1.467781 9.228889 9.083863 25 C 4.595981 4.086527 7.275584 5.192144 4.734119 26 C 9.103334 9.075166 2.508338 10.470252 10.447909 27 C 8.047517 7.457295 2.478024 9.345522 8.832662 28 C 10.288822 10.055092 3.777554 11.645723 11.438125 29 C 9.363361 8.615726 3.758016 10.641225 9.976936 30 C 10.408790 9.853270 4.267213 11.726936 11.228420 31 C 11.748180 11.062071 5.695971 13.049501 12.424438 32 H 2.755062 3.850885 4.315678 3.987189 4.823575 33 H 4.123134 4.469342 3.603268 5.447170 5.719597 34 H 2.910818 4.164787 4.700230 4.192046 5.160347 35 H 4.557970 3.809563 4.072972 5.580126 4.970242 36 H 3.372703 2.980439 5.339524 4.158650 3.833220 37 H 4.559733 4.612069 4.325406 5.527752 5.568653 38 H 3.982519 2.870560 4.855778 5.030565 4.182677 39 H 3.354577 1.084370 6.522760 3.870299 2.149718 40 H 2.154387 3.869783 8.648280 1.083841 3.414472 41 H 3.846164 2.167106 8.856423 3.404108 1.084595 42 H 3.339466 4.593879 7.099280 3.974042 5.093137 43 H 7.562986 8.277187 2.219297 8.916970 9.545644 44 H 5.476839 4.611673 7.992936 5.951973 5.145582 45 H 9.243530 9.483456 2.740927 10.615526 10.832502 46 H 7.267284 6.483308 2.664662 8.519393 7.847155 47 H 11.231004 11.092833 4.655794 12.597577 12.475121 48 H 9.690020 8.684599 4.627765 10.909571 10.008671 21 22 23 24 25 21 C 0.000000 22 C 6.847024 0.000000 23 C 4.712434 8.831775 0.000000 24 C 7.848936 2.536736 9.743234 0.000000 25 C 2.089066 7.647491 5.229524 7.993220 0.000000 26 C 8.947501 3.031431 11.057169 1.403410 9.165044 27 C 7.966279 3.767558 9.666593 1.403460 7.754897 28 C 9.991986 4.412890 12.145876 2.424963 9.997337 29 C 9.120501 4.950854 10.888973 2.425603 8.717197 30 C 10.072911 5.213273 12.072978 2.799679 9.796449 31 C 11.307029 6.618353 13.332378 4.228464 10.880688 32 H 4.796365 4.234495 4.852528 5.688893 5.923665 33 H 3.248761 3.772069 6.102582 4.617322 3.889289 34 H 2.646579 4.485824 5.144202 5.966180 4.132301 35 H 6.303008 4.869413 5.724873 4.861370 6.451162 36 H 5.962463 5.803516 4.326519 6.374184 6.414208 37 H 6.875638 4.699259 5.949983 5.372519 7.496550 38 H 3.673383 5.579338 5.078850 5.530887 3.132853 39 H 4.561665 7.204854 3.375562 7.308114 4.114090 40 H 4.629251 8.525991 2.163869 9.961689 5.923801 41 H 5.527355 9.388045 2.146383 9.745452 5.213339 42 H 1.080775 6.912890 4.802879 8.234733 3.148986 43 H 7.576905 1.081162 9.804193 2.945971 8.440775 44 H 3.134285 8.478180 5.777672 8.573899 1.081168 45 H 9.130478 2.740725 11.320987 2.164244 9.572716 46 H 7.305416 4.027006 8.744449 2.147712 6.984372 47 H 10.876847 5.078844 13.146652 3.409898 10.941675 48 H 9.420061 5.892270 11.023728 3.410801 8.786854 26 27 28 29 30 26 C 0.000000 27 C 2.417815 0.000000 28 C 1.385771 2.792118 0.000000 29 C 2.792591 1.386350 2.430328 0.000000 30 C 2.411937 2.411471 1.403208 1.402302 0.000000 31 C 3.717445 3.717876 2.451742 2.452005 1.428786 32 H 6.810877 6.132760 8.076604 7.511097 8.385685 33 H 5.721868 4.889495 6.812711 6.127890 6.989897 34 H 7.011275 6.408639 8.229330 7.720781 8.545017 35 H 6.183573 4.658928 7.121322 5.839268 6.976526 36 H 7.659346 6.338694 8.713246 7.572329 8.678196 37 H 6.510881 5.577286 7.607821 6.821525 7.746244 38 H 6.870955 5.152349 7.715749 6.227038 7.438549 39 H 8.702546 6.878046 9.573320 7.942588 9.238573 40 H 11.146516 10.185411 12.371372 11.509108 12.540736 41 H 11.132464 9.362516 12.047108 10.425060 11.728364 42 H 9.268491 8.513171 10.395214 9.725574 10.605678 43 H 2.929481 4.310270 4.261202 5.311609 5.293413 44 H 9.748373 8.185120 10.472320 9.028668 10.145258 45 H 1.085371 3.406672 2.133898 3.877826 3.390570 46 H 3.396105 1.084771 3.876785 2.149844 3.399582 47 H 2.149719 3.877333 1.085247 3.412321 2.159361 48 H 3.877913 2.150712 3.412420 1.085344 2.158395 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303957 3.305373 0.000000 34 H 9.907465 2.580133 1.778716 0.000000 35 H 8.216071 3.061747 4.281822 4.724228 0.000000 36 H 9.953140 2.502535 4.741089 4.523126 1.775828 37 H 9.052535 2.485051 4.904519 4.855837 1.774379 38 H 8.602845 4.033102 2.562165 3.473306 3.482391 39 H 10.378330 4.302643 4.507454 4.623893 3.485500 40 H 13.890257 4.520917 6.126394 4.665073 6.461829 41 H 12.858721 5.800929 6.571376 6.164327 5.526133 42 H 11.887796 4.724001 3.643398 2.545197 6.709276 43 H 6.627676 5.173431 4.588319 5.251326 5.932108 44 H 11.134953 6.856932 4.778906 5.183877 7.047240 45 H 4.583453 6.843688 5.939105 7.037441 6.642457 46 H 4.598770 5.559774 4.387055 5.894320 3.816844 47 H 2.672860 8.958170 7.710316 9.077027 8.137026 48 H 2.673317 8.039565 6.611755 8.245669 6.065376 36 37 38 39 40 36 H 0.000000 37 H 1.774594 0.000000 38 H 3.978854 4.819292 0.000000 39 H 3.120254 4.662271 2.400216 0.000000 40 H 4.973927 6.189614 6.007162 4.954061 0.000000 41 H 4.497619 6.267521 4.736706 2.502175 4.302621 42 H 6.196473 7.014608 4.498129 5.229757 4.224475 43 H 6.849849 5.676707 6.556329 8.259756 9.370360 44 H 7.089955 8.242621 3.651934 4.471838 6.714662 45 H 7.968032 6.711036 7.408630 9.222258 11.204315 46 H 5.511852 4.978588 4.227751 5.849352 9.410011 47 H 9.698165 8.515939 8.752678 10.636202 13.286938 48 H 7.820069 7.242231 6.309153 7.906143 11.834016 41 42 43 44 45 41 H 0.000000 42 H 5.995288 0.000000 43 H 10.430870 7.576899 0.000000 44 H 5.419279 4.165980 9.274012 0.000000 45 H 11.589109 9.330687 2.284713 10.238383 0.000000 46 H 8.332592 7.915268 4.775356 7.386142 4.298238 47 H 13.104585 11.235443 4.719175 11.425782 2.460432 48 H 10.350560 10.114695 6.331200 8.977573 4.963115 46 47 48 46 H 0.000000 47 H 4.962018 0.000000 48 H 2.485914 4.306589 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865792 0.0628877 0.0602372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.7952959721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7410098211 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000007 0.000008 Rot= 1.000000 -0.000020 -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 565. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3021 2447. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 565. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024585 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 -0.000001090 -0.000002060 -0.000010354 2 9 0.000002561 -0.000000069 -0.000003139 3 9 -0.000010845 -0.000000505 -0.000000343 4 8 0.000001062 0.000005278 -0.000007927 5 7 0.000000591 0.000012286 0.000016862 6 7 0.000002702 0.000001151 0.000005487 7 7 0.000002755 -0.000006192 -0.000006353 8 7 0.000005469 0.000003104 0.000001884 9 7 -0.000009355 -0.000012018 -0.000000435 10 6 -0.000010727 -0.000011249 0.000015168 11 6 0.000003014 0.000013306 -0.000012062 12 6 0.000001464 -0.000003019 -0.000003758 13 6 0.000001615 0.000004977 -0.000012098 14 6 -0.000002166 -0.000002251 0.000002506 15 6 0.000004994 -0.000003171 0.000011082 16 6 0.000005015 -0.000001293 0.000013185 17 6 0.000006320 0.000000784 0.000006547 18 6 -0.000003471 0.000002400 -0.000004576 19 6 -0.000009138 0.000000018 -0.000006270 20 6 -0.000011777 -0.000001511 0.000001759 21 6 0.000002800 -0.000015734 -0.000009521 22 6 0.000002294 -0.000005298 0.000000532 23 6 0.000019459 0.000003925 0.000005659 24 6 0.000000768 -0.000001698 -0.000005333 25 6 -0.000004274 -0.000001325 0.000009046 26 6 0.000002729 0.000004674 -0.000008090 27 6 -0.000001508 -0.000001351 0.000003079 28 6 -0.000010303 -0.000003198 -0.000005365 29 6 0.000003926 -0.000002412 0.000004102 30 6 -0.000000669 -0.000007800 -0.000003710 31 6 0.000011703 0.000024548 -0.000005707 32 1 -0.000002161 -0.000001549 0.000005068 33 1 0.000000271 -0.000000549 -0.000001854 34 1 -0.000003323 -0.000002892 0.000001183 35 1 -0.000000844 0.000002469 0.000000738 36 1 -0.000002207 0.000000096 -0.000002262 37 1 0.000000049 -0.000000644 -0.000003519 38 1 0.000000904 0.000002774 0.000001066 39 1 -0.000000088 0.000001555 0.000001755 40 1 0.000002816 -0.000000373 0.000002925 41 1 -0.000000071 0.000002137 0.000002688 42 1 -0.000001840 0.000002478 0.000004839 43 1 0.000001957 -0.000001371 -0.000002365 44 1 -0.000001709 0.000001814 0.000004257 45 1 0.000001006 -0.000002043 0.000000996 46 1 -0.000001334 0.000001271 -0.000002765 47 1 0.000001800 -0.000000997 -0.000001894 48 1 -0.000001145 0.000001529 -0.000002714 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024548 RMS 0.000006041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017677 RMS 0.000002950 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -8.26D-09 DEPred=-1.33D-08 R= 6.21D-01 Trust test= 6.21D-01 RLast= 1.50D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00360 0.00418 0.00584 0.00683 Eigenvalues --- 0.00998 0.01016 0.01329 0.01513 0.01712 Eigenvalues --- 0.01771 0.01810 0.01886 0.01988 0.02049 Eigenvalues --- 0.02060 0.02122 0.02130 0.02165 0.02168 Eigenvalues --- 0.02172 0.02179 0.02196 0.02197 0.02201 Eigenvalues --- 0.02222 0.02229 0.02243 0.02250 0.02261 Eigenvalues --- 0.02417 0.02458 0.02503 0.02569 0.02730 Eigenvalues --- 0.03354 0.04053 0.04899 0.05208 0.05567 Eigenvalues --- 0.05652 0.05690 0.05909 0.06101 0.06602 Eigenvalues --- 0.06941 0.07977 0.08468 0.09220 0.12734 Eigenvalues --- 0.14777 0.15818 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16039 0.16083 0.16203 0.16464 0.16974 Eigenvalues --- 0.17345 0.19151 0.20508 0.21971 0.22359 Eigenvalues --- 0.22708 0.23348 0.23454 0.24016 0.24291 Eigenvalues --- 0.24437 0.24666 0.24762 0.24998 0.25002 Eigenvalues --- 0.25122 0.25209 0.25783 0.26028 0.27347 Eigenvalues --- 0.27559 0.29329 0.29453 0.29955 0.31294 Eigenvalues --- 0.32157 0.33071 0.33973 0.34237 0.34452 Eigenvalues --- 0.34461 0.34525 0.34718 0.34814 0.35334 Eigenvalues --- 0.35341 0.35395 0.35408 0.35462 0.35491 Eigenvalues --- 0.35568 0.35891 0.35896 0.36052 0.36126 Eigenvalues --- 0.36966 0.41198 0.41543 0.41845 0.42373 Eigenvalues --- 0.42846 0.43914 0.45070 0.45669 0.46072 Eigenvalues --- 0.46564 0.46886 0.47387 0.47481 0.47817 Eigenvalues --- 0.48152 0.48768 0.48959 0.49764 0.52119 Eigenvalues --- 0.53042 0.53576 0.55859 0.56751 0.60681 Eigenvalues --- 0.62479 0.65276 1.26907 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-7.74945040D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.35947 -0.38606 0.02659 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022208 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30647 -0.00001 0.00002 -0.00001 0.00000 3.30648 R2 3.23702 0.00000 -0.00000 0.00000 -0.00000 3.23702 R3 2.55882 -0.00000 0.00001 -0.00000 0.00000 2.55882 R4 2.53649 0.00001 -0.00000 0.00001 0.00001 2.53649 R5 2.66181 0.00001 -0.00001 0.00002 0.00001 2.66181 R6 1.84546 0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55248 0.00000 -0.00000 0.00000 -0.00000 2.55248 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53433 -0.00001 -0.00000 -0.00001 -0.00001 2.53432 R10 2.45122 -0.00000 -0.00001 -0.00000 -0.00001 2.45121 R11 2.59960 -0.00001 0.00001 -0.00001 0.00000 2.59961 R12 2.50126 0.00000 -0.00000 0.00000 -0.00000 2.50126 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R14 2.55772 -0.00001 0.00000 -0.00001 -0.00000 2.55772 R15 2.19851 -0.00001 -0.00000 -0.00000 -0.00001 2.19851 R16 2.94163 -0.00001 0.00001 -0.00001 -0.00000 2.94163 R17 2.92859 -0.00001 -0.00000 -0.00001 -0.00002 2.92858 R18 2.89463 -0.00001 0.00000 -0.00002 -0.00002 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83957 0.00000 -0.00000 0.00000 0.00000 2.83957 R21 2.06912 0.00001 -0.00000 0.00001 0.00001 2.06913 R22 2.06457 -0.00000 0.00000 -0.00000 0.00000 2.06457 R23 2.05759 0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63658 -0.00000 -0.00001 -0.00000 -0.00001 2.63657 R25 2.63781 -0.00001 0.00000 -0.00001 -0.00000 2.63781 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00001 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61868 0.00000 0.00000 0.00000 0.00001 2.61869 R30 2.63032 0.00000 -0.00000 0.00000 0.00000 2.63032 R31 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59517 0.00000 -0.00000 0.00000 -0.00000 2.59516 R33 2.77370 -0.00000 -0.00000 -0.00000 -0.00000 2.77370 R34 2.62440 -0.00000 -0.00000 -0.00001 -0.00001 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62272 -0.00000 0.00001 -0.00000 0.00000 2.62272 R37 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04959 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00001 2.65215 R42 2.04311 0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61873 -0.00000 0.00000 -0.00000 -0.00000 2.61873 R44 2.05105 0.00000 0.00000 0.00000 0.00001 2.05106 R45 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00001 2.65167 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64997 -0.00000 -0.00000 -0.00000 -0.00001 2.64996 R50 2.05100 0.00000 -0.00000 0.00000 0.00000 2.05100 R51 2.70001 0.00001 0.00000 0.00001 0.00001 2.70002 A1 1.56160 0.00000 -0.00000 0.00000 -0.00000 1.56160 A2 1.86032 0.00000 0.00001 0.00001 0.00002 1.86034 A3 2.09138 -0.00001 -0.00001 -0.00002 -0.00003 2.09135 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26740 0.00000 0.00001 -0.00000 0.00001 2.26741 A6 1.95588 0.00000 0.00001 0.00000 0.00001 1.95589 A7 1.79074 -0.00000 0.00000 -0.00001 -0.00001 1.79073 A8 1.79033 0.00000 0.00000 -0.00001 -0.00001 1.79033 A9 1.87899 0.00000 0.00001 0.00002 0.00002 1.87901 A10 1.90072 -0.00000 0.00001 0.00001 0.00001 1.90074 A11 1.93627 -0.00000 0.00000 -0.00000 -0.00000 1.93627 A12 1.92265 0.00000 -0.00001 -0.00001 -0.00002 1.92262 A13 1.90884 0.00000 -0.00001 -0.00000 -0.00001 1.90883 A14 1.91610 -0.00000 0.00000 -0.00001 -0.00001 1.91609 A15 1.94060 -0.00000 -0.00000 -0.00000 -0.00001 1.94060 A16 1.94569 0.00000 -0.00001 0.00002 0.00001 1.94570 A17 1.85767 0.00000 -0.00000 -0.00001 -0.00001 1.85766 A18 1.92563 0.00000 0.00000 0.00001 0.00001 1.92563 A19 1.90791 0.00000 0.00001 -0.00000 0.00000 1.90791 A20 1.88396 -0.00000 0.00000 -0.00001 -0.00001 1.88395 A21 1.91771 -0.00001 0.00001 -0.00002 -0.00001 1.91770 A22 1.90205 0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95500 0.00000 0.00000 -0.00000 -0.00000 1.95500 A26 1.90690 0.00000 -0.00001 0.00002 0.00001 1.90692 A27 2.14293 -0.00001 0.00001 -0.00002 -0.00001 2.14291 A28 2.10571 0.00001 -0.00000 0.00001 0.00001 2.10571 A29 2.03451 0.00000 -0.00000 0.00001 0.00001 2.03452 A30 1.92222 -0.00000 -0.00000 -0.00002 -0.00002 1.92220 A31 1.92858 0.00000 0.00000 0.00001 0.00001 1.92859 A32 1.92298 0.00000 0.00001 0.00001 0.00002 1.92300 A33 1.89874 0.00000 -0.00000 -0.00000 -0.00001 1.89874 A34 1.89659 0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98364 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12124 0.00000 -0.00001 0.00000 -0.00001 2.12123 A38 2.17825 -0.00000 0.00001 -0.00000 0.00001 2.17826 A39 2.08187 -0.00000 -0.00000 -0.00001 -0.00001 2.08186 A40 2.04578 0.00001 -0.00000 0.00001 0.00001 2.04578 A41 2.15551 -0.00000 0.00001 -0.00001 0.00000 2.15551 A42 2.13208 -0.00000 0.00000 -0.00001 -0.00001 2.13207 A43 2.05719 0.00000 -0.00000 0.00000 -0.00000 2.05719 A44 2.09389 0.00000 0.00000 0.00001 0.00001 2.09390 A45 2.00201 -0.00000 -0.00001 -0.00000 -0.00001 2.00201 A46 2.07425 -0.00000 -0.00000 -0.00001 -0.00001 2.07424 A47 2.20683 0.00000 0.00001 0.00001 0.00002 2.20685 A48 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11157 -0.00000 -0.00000 -0.00001 -0.00001 2.11156 A50 2.12291 0.00000 0.00000 0.00001 0.00002 2.12293 A51 2.06661 -0.00000 0.00000 -0.00000 -0.00000 2.06661 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09405 0.00000 -0.00000 0.00000 0.00000 2.09405 A54 1.92705 -0.00000 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0.00009 0.00014 -0.76643 D7 1.34420 -0.00000 0.00007 0.00007 0.00014 1.34435 D8 3.00550 0.00000 0.00005 -0.00002 0.00003 3.00553 D9 0.01361 0.00000 -0.00001 0.00011 0.00010 0.01372 D10 -1.01315 0.00000 -0.00006 -0.00001 -0.00007 -1.01322 D11 1.06580 -0.00000 -0.00006 -0.00002 -0.00007 1.06573 D12 3.13428 0.00000 -0.00007 0.00001 -0.00006 3.13422 D13 1.94419 -0.00000 0.00001 -0.00017 -0.00017 1.94402 D14 -2.26004 -0.00000 0.00001 -0.00018 -0.00017 -2.26021 D15 -0.19156 -0.00000 0.00000 -0.00016 -0.00016 -0.19172 D16 -0.02090 -0.00000 0.00001 -0.00013 -0.00012 -0.02102 D17 3.12846 -0.00000 -0.00002 -0.00003 -0.00005 3.12841 D18 -2.99300 -0.00000 -0.00005 0.00002 -0.00003 -2.99303 D19 0.15636 0.00000 -0.00008 0.00012 0.00004 0.15641 D20 -0.00429 -0.00000 -0.00000 -0.00002 -0.00003 -0.00432 D21 3.12538 -0.00000 -0.00001 0.00001 0.00000 3.12538 D22 0.00069 0.00000 -0.00000 0.00002 0.00002 0.00072 D23 -3.12731 0.00000 -0.00001 0.00002 0.00001 -3.12729 D24 -0.00232 -0.00000 -0.00000 -0.00006 -0.00006 -0.00238 D25 3.13208 -0.00000 0.00001 -0.00004 -0.00004 3.13204 D26 0.01798 0.00000 -0.00001 0.00009 0.00008 0.01806 D27 -3.13179 -0.00000 0.00002 -0.00002 0.00000 -3.13179 D28 -0.00967 -0.00000 0.00001 -0.00002 -0.00001 -0.00968 D29 3.13928 -0.00000 0.00000 -0.00003 -0.00003 3.13925 D30 -0.93114 -0.00000 0.00001 -0.00007 -0.00006 -0.93120 D31 1.22558 -0.00000 0.00001 -0.00005 -0.00005 1.22553 D32 -3.00740 -0.00000 0.00001 -0.00006 -0.00005 -3.00746 D33 -3.00151 -0.00000 0.00001 -0.00008 -0.00008 -3.00159 D34 -0.84479 -0.00000 0.00000 -0.00007 -0.00006 -0.84485 D35 1.20541 -0.00000 0.00000 -0.00008 -0.00007 1.20534 D36 1.17423 -0.00000 0.00001 -0.00006 -0.00005 1.17418 D37 -2.95223 0.00000 0.00001 -0.00005 -0.00004 -2.95227 D38 -0.90203 0.00000 0.00001 -0.00006 -0.00005 -0.90208 D39 1.23893 -0.00000 -0.00002 -0.00003 -0.00005 1.23887 D40 -0.84204 -0.00000 -0.00002 -0.00003 -0.00005 -0.84209 D41 -2.95192 -0.00000 -0.00001 -0.00005 -0.00006 -2.95198 D42 -2.98726 -0.00000 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-0.00000 -0.00000 -0.00002 -0.00002 -3.12130 D61 1.06365 0.00000 -0.00000 -0.00001 -0.00001 1.06364 D62 -1.02927 -0.00000 -0.00000 -0.00002 -0.00002 -1.02929 D63 1.88069 0.00000 0.00008 0.00020 0.00028 1.88097 D64 -1.24808 0.00000 0.00008 0.00017 0.00025 -1.24783 D65 -2.23730 0.00000 0.00007 0.00021 0.00029 -2.23701 D66 0.91711 0.00000 0.00008 0.00018 0.00026 0.91737 D67 -0.15356 0.00000 0.00008 0.00021 0.00029 -0.15327 D68 3.00085 0.00000 0.00009 0.00017 0.00026 3.00111 D69 -0.00613 -0.00000 0.00001 -0.00001 0.00001 -0.00612 D70 3.12728 -0.00000 0.00001 0.00000 0.00001 3.12729 D71 -3.13798 -0.00000 0.00001 -0.00001 -0.00000 -3.13798 D72 -0.00457 -0.00000 0.00000 -0.00000 0.00000 -0.00457 D73 -3.12956 0.00000 -0.00001 0.00000 -0.00001 -3.12957 D74 0.01875 0.00000 -0.00001 -0.00001 -0.00002 0.01873 D75 0.00251 0.00000 -0.00001 0.00000 -0.00000 0.00251 D76 -3.13236 -0.00000 -0.00001 -0.00000 -0.00001 -3.13238 D77 3.13659 0.00000 -0.00000 0.00001 0.00000 3.13659 D78 -0.00254 0.00000 -0.00000 0.00001 0.00000 -0.00254 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00001 -0.00000 0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13564 0.00000 0.00001 0.00000 0.00001 3.13566 D84 -0.00623 -0.00000 0.00000 0.00000 0.00001 -0.00622 D85 0.00322 -0.00000 0.00001 -0.00001 -0.00001 0.00321 D86 -3.12584 -0.00000 -0.00002 0.00000 -0.00002 -3.12586 D87 3.13001 -0.00000 0.00001 -0.00001 0.00000 3.13001 D88 0.00095 0.00000 -0.00001 0.00000 -0.00001 0.00095 D89 -2.96342 -0.00000 -0.00017 -0.00005 -0.00022 -2.96365 D90 0.18040 -0.00000 -0.00016 -0.00004 -0.00021 0.18019 D91 0.19352 -0.00000 -0.00018 -0.00005 -0.00024 0.19329 D92 -2.94584 -0.00000 -0.00017 -0.00004 -0.00022 -2.94606 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00187 D96 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 -0.00000 0.00001 0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00223 0.00000 0.00000 0.00001 0.00001 -0.00222 D100 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13112 0.00000 -0.00000 0.00001 0.00000 -3.13112 D102 0.02361 0.00000 -0.00002 0.00000 -0.00001 0.02359 D103 0.00825 -0.00000 -0.00001 -0.00000 -0.00002 0.00824 D104 -3.12021 -0.00000 -0.00003 -0.00001 -0.00003 -3.12024 D105 3.13282 -0.00000 0.00000 -0.00001 -0.00001 3.13281 D106 -0.00523 -0.00000 0.00000 -0.00001 -0.00000 -0.00524 D107 -0.00661 0.00000 0.00001 0.00000 0.00001 -0.00659 D108 3.13853 0.00000 0.00001 0.00000 0.00001 3.13854 D109 -0.00434 0.00000 0.00000 0.00001 0.00001 -0.00433 D110 -3.13948 -0.00000 -0.00000 -0.00001 -0.00001 -3.13949 D111 3.12429 0.00000 0.00002 0.00001 0.00003 3.12432 D112 -0.01085 -0.00000 0.00001 -0.00000 0.00001 -0.01084 D113 0.00108 -0.00000 0.00000 -0.00001 -0.00001 0.00107 D114 -3.13831 0.00000 -0.00000 0.00001 0.00000 -3.13831 D115 3.13908 -0.00000 0.00000 -0.00001 -0.00001 3.13907 D116 -0.00032 0.00000 -0.00001 0.00000 -0.00000 -0.00032 D117 -0.00132 -0.00000 0.00001 -0.00002 -0.00001 -0.00133 D118 -3.14008 -0.00000 0.00001 -0.00003 -0.00002 -3.14010 D119 3.13386 0.00000 0.00001 -0.00000 0.00001 3.13387 D120 -0.00490 -0.00000 0.00001 -0.00001 -0.00000 -0.00490 D121 0.00294 0.00000 -0.00001 0.00002 0.00001 0.00294 D122 -3.14149 0.00000 -0.00001 0.00003 0.00002 -3.14147 D123 -3.14084 0.00000 -0.00001 0.00000 -0.00000 -3.14084 D124 -0.00208 0.00000 -0.00000 0.00001 0.00001 -0.00207 Item Value Threshold Converged? Maximum Force 0.000018 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001146 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-7.546873D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758171 -1.640950 2.626206 2 9 0 -3.561149 -1.002440 1.756566 3 9 0 -6.955586 -0.903311 -1.472535 4 8 0 -0.769993 0.269043 -1.209448 5 7 0 -2.130893 1.985639 0.760004 6 7 0 1.554323 -1.071642 0.258250 7 7 0 -1.849866 2.695039 -0.354539 8 7 0 -3.718548 3.486073 0.630478 9 7 0 8.607513 0.941901 -1.740295 10 6 0 -1.496332 -0.218610 -0.105500 11 6 0 -0.874430 -1.586177 0.302104 12 6 0 -1.374246 0.792864 1.062275 13 6 0 -2.971560 -0.418697 -0.466004 14 6 0 -0.802607 -2.538889 -0.892524 15 6 0 0.487259 -1.411203 0.912930 16 6 0 -3.933921 -0.795111 0.471434 17 6 0 -3.418635 -0.215630 -1.772654 18 6 0 2.653155 -0.967631 1.079328 19 6 0 -5.274807 -0.964338 0.165339 20 6 0 -4.753923 -0.374720 -2.131958 21 6 0 -3.252013 2.459283 1.323308 22 6 0 2.408345 -1.239260 2.403052 23 6 0 -5.661996 -0.746623 -1.150471 24 6 0 3.939812 -0.572632 0.493786 25 6 0 -2.830572 3.583381 -0.386358 26 6 0 5.137173 -0.649636 1.221765 27 6 0 3.977552 -0.102425 -0.828020 28 6 0 6.339218 -0.259712 0.653079 29 6 0 5.174385 0.288670 -1.408199 30 6 0 6.362908 0.213201 -0.667821 31 6 0 7.600052 0.614694 -1.259194 32 1 0 -1.534372 -2.011448 1.065326 33 1 0 -0.322564 1.061271 1.186889 34 1 0 -1.753854 0.384305 1.997438 35 1 0 -0.131543 -2.137398 -1.653217 36 1 0 -1.793537 -2.675176 -1.333642 37 1 0 -0.426892 -3.514870 -0.574442 38 1 0 -0.980981 1.219624 -1.284122 39 1 0 -2.686665 0.069015 -2.520355 40 1 0 -5.989019 -1.253086 0.927725 41 1 0 -5.091536 -0.215150 -3.150240 42 1 0 -3.676841 2.036452 2.222648 43 1 0 3.091297 -1.214918 3.240845 44 1 0 -2.896656 4.326571 -1.168806 45 1 0 5.136020 -1.028684 2.238798 46 1 0 3.050942 -0.046678 -1.389283 47 1 0 7.262007 -0.323524 1.220663 48 1 0 5.196997 0.654360 -2.429831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452021 0.000000 3 F 8.766176 4.686056 0.000000 4 O 4.549241 4.266668 6.301205 0.000000 5 N 4.998154 3.459390 6.050448 2.945758 0.000000 6 N 2.562262 5.330834 8.685764 3.058434 4.814514 7 N 5.872606 4.588748 6.345582 2.789704 1.350716 8 N 7.092976 4.630291 5.845320 4.735882 2.188316 9 N 9.346102 12.809560 15.674392 9.416589 11.074938 10 C 3.816812 2.888797 5.669308 1.408572 2.451628 11 C 2.840746 3.110413 6.371507 2.395316 3.813953 12 C 3.593958 2.913365 6.360316 2.408368 1.444504 13 C 4.996655 2.372381 4.137683 2.423343 2.826773 14 C 3.952693 4.121639 6.393018 2.825949 4.996653 15 C 1.749712 4.155528 7.832263 2.984694 4.291462 16 C 5.232038 1.354071 3.594604 3.737410 3.326673 17 C 6.231149 3.618670 3.615660 2.750893 3.594193 18 C 2.537154 6.251194 9.942033 4.299511 5.631241 19 C 6.550610 2.338821 2.347631 4.868739 4.352032 20 C 7.390984 4.115503 2.358297 4.139705 4.562349 21 C 5.881414 3.502400 5.730640 4.168025 1.341105 22 C 1.712958 6.009067 10.139834 5.042515 5.805537 23 C 7.502111 3.595813 1.342255 4.996675 4.856322 24 C 3.976350 7.618646 11.076347 5.078552 6.593109 25 C 7.017710 5.114256 6.190793 3.988520 2.087218 26 C 4.704339 8.721885 12.391869 6.453632 7.744848 27 C 4.966201 8.020108 10.981363 4.777307 6.647927 28 C 6.078580 9.989324 13.479030 7.368139 8.763322 29 C 6.285125 9.380418 12.188566 5.947731 7.806913 30 C 6.760293 10.287970 13.389415 7.153653 8.793456 31 C 8.185083 11.674002 14.636135 8.377326 10.032345 32 H 2.798101 2.367221 6.087550 3.310515 4.052870 33 H 3.246786 3.882250 7.411416 2.563249 2.075268 34 H 3.287443 2.290719 6.384096 3.356394 2.058560 35 H 4.399036 4.967590 6.937087 2.528934 5.178848 36 H 4.822990 3.933431 5.459445 3.119534 5.120581 37 H 3.893597 4.644295 7.088770 3.852136 5.911004 38 H 5.147640 4.565153 6.343363 0.976574 2.467292 39 H 6.424793 4.494974 4.501891 2.330692 3.839673 40 H 6.968490 2.577665 2.611100 5.841457 5.040100 41 H 8.343818 5.199871 2.600566 4.762022 5.375769 42 H 5.775421 3.076602 5.748630 4.832471 2.128818 43 H 2.450052 6.819330 11.101932 6.075919 6.608282 44 H 7.960602 6.115367 6.627128 4.581253 3.128365 45 H 4.437399 8.710567 12.648978 6.960997 8.005060 46 H 4.891079 7.384416 10.043473 3.838172 5.966671 47 H 6.783143 10.857661 14.482037 8.412466 9.683543 48 H 7.108806 9.847640 12.289345 6.102685 8.102180 6 7 8 9 10 6 N 0.000000 7 N 5.113893 0.000000 8 N 6.979577 2.255652 0.000000 9 N 7.602370 10.693483 12.807231 0.000000 10 C 3.188491 2.945566 4.382303 10.300826 0.000000 11 C 2.483045 4.439760 5.824479 10.023463 1.556645 12 C 3.563616 2.419059 3.596605 10.368806 1.549737 13 C 4.629741 3.311491 4.124014 11.728170 1.531762 14 C 3.005364 5.364716 6.864576 10.069011 2.546440 15 C 1.297125 4.891816 6.461571 8.860882 2.528658 16 C 5.499341 4.148092 4.289547 12.852881 2.570418 17 C 5.439452 3.597788 4.423527 12.081770 2.544535 18 C 1.375652 5.978990 7.786882 6.859371 4.379850 19 C 6.830605 5.039001 4.737557 14.141570 3.860873 20 C 6.781796 4.584341 4.858886 13.431860 3.839635 21 C 6.058272 2.199266 1.323618 12.342466 3.506426 22 C 2.314654 6.419921 7.937859 7.768814 4.751953 23 C 7.359715 5.197199 4.986430 14.381165 4.327069 24 C 2.448479 6.702067 8.668463 5.391879 5.480524 25 C 6.427446 1.323612 1.353487 11.816952 4.039085 26 C 3.734068 7.905080 9.791705 4.832189 6.778702 27 C 2.826907 6.481419 8.615944 4.833156 5.522585 28 C 4.869327 8.763957 10.732664 3.509598 7.872292 29 C 4.210979 7.499394 9.667670 3.510466 6.815630 30 C 5.062698 8.585296 10.678624 2.592192 7.891154 31 C 6.457337 9.718394 11.829048 1.163401 9.207041 32 H 3.327859 4.926111 5.931479 10.929392 2.141623 33 H 2.989046 2.716220 4.209746 9.398348 2.164739 34 H 4.011059 3.298561 3.917851 11.029030 2.202765 35 H 2.762551 5.290713 7.050198 9.266109 2.817769 36 H 4.039010 5.459031 6.747178 11.019549 2.762495 37 H 3.253913 6.374652 7.829434 10.141129 3.496990 38 H 3.749211 1.948316 4.036924 9.603356 1.929574 39 H 5.196896 3.505281 4.761178 11.354686 2.707609 40 H 7.575166 5.862123 5.263366 14.999835 4.724610 41 H 7.517900 5.176250 5.466075 13.819937 4.711257 42 H 6.394075 3.226991 2.153635 12.954085 3.906430 43 H 3.358376 7.254629 8.676826 7.739010 5.765153 44 H 7.140617 2.102545 2.149272 12.005353 4.873418 45 H 4.093039 8.330313 10.068421 5.636280 7.080964 46 H 2.450466 5.710134 7.898466 5.654731 4.728145 47 H 5.836401 9.727241 11.637608 3.489837 8.858793 48 H 4.844990 7.624269 9.842308 3.491384 7.138994 11 12 13 14 15 11 C 0.000000 12 C 2.547060 0.000000 13 C 2.520110 2.520898 0.000000 14 C 1.529690 3.904944 3.062922 0.000000 15 C 1.502638 2.888844 3.853564 2.488994 0.000000 16 C 3.164640 3.069640 1.395213 3.834876 4.485680 17 C 3.557527 3.637775 1.395867 3.607737 4.888534 18 C 3.664768 4.395406 5.858907 4.277773 2.217103 19 C 4.446201 4.371112 2.449748 4.857865 5.827520 20 C 4.737378 4.794642 2.440113 4.672550 6.149441 21 C 4.802240 2.524104 3.400451 5.990929 5.397336 22 C 3.912920 4.498356 6.152087 4.781220 2.437334 23 C 5.073029 5.064688 2.795439 5.185790 6.520171 24 C 4.923509 5.516066 6.979395 5.317759 3.577570 25 C 5.569991 3.465026 4.005352 6.469237 6.135310 26 C 6.153231 6.671194 8.285737 6.581829 4.721976 27 C 5.198118 5.745999 6.965719 5.365673 4.114116 28 C 7.342984 7.795697 9.379137 7.654358 5.969831 29 C 6.559599 7.017266 8.230705 6.632152 5.499669 30 C 7.520477 7.949390 9.358008 7.679134 6.297675 31 C 8.893724 9.271407 10.651573 8.982439 7.708061 32 H 1.094937 2.808881 2.635780 2.155655 2.114358 33 H 2.845415 1.092523 3.455364 4.185158 2.616104 34 H 2.744148 1.088830 2.862895 4.219219 3.069625 35 H 2.163101 4.183855 3.525493 1.090952 2.737770 36 H 2.169410 4.235979 2.689280 1.093207 3.441909 37 H 2.165290 4.704562 4.009163 1.093105 2.733745 38 H 3.224901 2.417098 2.704777 3.783066 3.728810 39 H 3.740338 3.883508 2.130583 3.605645 4.904313 40 H 5.163466 5.049767 3.426915 5.644951 6.478225 41 H 5.619820 5.707855 3.426492 5.375124 7.004487 42 H 4.966432 2.862677 3.708642 6.236927 5.562502 43 H 4.949850 5.358958 7.150729 5.830962 3.498389 44 H 6.419779 4.447757 4.797615 7.183030 6.979009 45 H 6.339329 6.861910 8.568599 6.881365 4.849250 46 H 4.543060 5.128086 6.104209 4.616029 3.706020 47 H 8.284904 8.709551 10.372068 8.626204 6.868402 48 H 7.024649 7.442797 8.469556 6.968170 6.133696 16 17 18 19 20 16 C 0.000000 17 C 2.374289 0.000000 18 C 6.617316 6.750254 0.000000 19 C 1.385751 2.785992 7.980473 0.000000 20 C 2.761663 1.391906 8.094980 2.428279 0.000000 21 C 3.432458 4.094863 6.831857 4.141711 4.714464 22 C 6.644754 7.241411 1.373302 8.007107 8.521257 23 C 2.370479 2.387831 8.611770 1.388766 1.387885 24 C 7.876908 7.707850 1.467778 9.228787 9.083762 25 C 4.596126 4.086578 7.275383 5.192340 4.734233 26 C 9.103236 9.075062 2.508337 10.470167 10.447813 27 C 8.047348 7.457127 2.478021 9.345363 8.832500 28 C 10.288685 10.054940 3.777552 11.645598 11.437982 29 C 9.363164 8.615517 3.758016 10.641036 9.976733 30 C 10.408616 9.853077 4.267219 11.726771 11.228235 31 C 11.747986 11.061850 5.695984 13.049315 12.424224 32 H 2.754999 3.850914 4.315684 3.987138 4.823589 33 H 4.123097 4.469343 3.603181 5.447143 5.719594 34 H 2.910739 4.164734 4.700253 4.191960 5.160275 35 H 4.557846 3.809518 4.073045 5.579998 4.970173 36 H 3.372564 2.980443 5.339588 4.158503 3.833183 37 H 4.559628 4.612074 4.325514 5.527637 5.568626 38 H 3.982587 2.870675 4.855607 5.030663 4.182804 39 H 3.354574 1.084370 6.522732 3.870303 2.149722 40 H 2.154384 3.869785 8.648216 1.083840 3.414476 41 H 3.846160 2.167104 8.856393 3.404105 1.084594 42 H 3.339249 4.593580 7.099334 3.973758 5.092783 43 H 7.563039 8.277255 2.219296 8.917018 9.545701 44 H 5.477037 4.611798 7.992689 5.952248 5.145798 45 H 9.243482 9.483403 2.740934 10.615493 10.832458 46 H 7.267100 6.483128 2.664663 8.519216 7.846980 47 H 11.230875 11.092686 4.655789 12.597462 12.474985 48 H 9.689787 8.684346 4.627762 10.909342 10.008423 21 22 23 24 25 21 C 0.000000 22 C 6.847242 0.000000 23 C 4.712265 8.831796 0.000000 24 C 7.848756 2.536746 9.743130 0.000000 25 C 2.089059 7.647544 5.229700 7.992822 0.000000 26 C 8.947297 3.031435 11.057078 1.403408 9.164576 27 C 7.966001 3.767576 9.666430 1.403456 7.754404 28 C 9.991689 4.412900 12.145741 2.424962 9.996741 29 C 9.120136 4.950877 10.888774 2.425605 8.716571 30 C 10.072546 5.213297 12.072801 2.799688 9.795785 31 C 11.306597 6.618384 13.332176 4.228479 10.879929 32 H 4.796278 4.234477 4.852507 5.688896 5.923650 33 H 3.248803 3.772183 6.102563 4.617129 3.889248 34 H 2.646595 4.486022 5.144113 5.966115 4.132298 35 H 6.302897 4.869394 5.724764 4.861487 6.451124 36 H 5.962316 5.803494 4.326413 6.374283 6.414228 37 H 6.875557 4.699195 5.949901 5.372707 7.496548 38 H 3.673287 5.579327 5.078966 5.530583 3.132780 39 H 4.561441 7.204904 3.375565 7.308007 4.114051 40 H 4.629188 8.525990 2.163874 9.961577 5.924020 41 H 5.527121 9.388081 2.146384 9.745356 5.213429 42 H 1.080776 6.913200 4.802528 8.234664 3.148979 43 H 7.577221 1.081162 9.804238 2.945987 8.440900 44 H 3.134274 8.478189 5.777953 8.573430 1.081168 45 H 9.130342 2.740717 11.320948 2.164247 9.572313 46 H 7.305152 4.027032 8.744270 2.147713 6.983938 47 H 10.876542 5.078843 13.146526 3.409894 10.941050 48 H 9.419637 5.892294 11.023486 3.410800 8.786171 26 27 28 29 30 26 C 0.000000 27 C 2.417804 0.000000 28 C 1.385770 2.792106 0.000000 29 C 2.792582 1.386352 2.430314 0.000000 30 C 2.411939 2.411473 1.403205 1.402299 0.000000 31 C 3.717454 3.717886 2.451750 2.452010 1.428791 32 H 6.810911 6.132735 8.076630 7.511077 8.385695 33 H 5.721638 4.889279 6.812436 6.127629 6.989614 34 H 7.011202 6.408521 8.229209 7.720622 8.544864 35 H 6.183714 4.659048 7.121479 5.839410 6.976691 36 H 7.659481 6.338783 8.713394 7.572442 8.678342 37 H 6.511124 5.577474 7.608095 6.821757 7.746523 38 H 6.870619 5.151980 7.715341 6.226604 7.438105 39 H 8.702434 6.877877 9.573156 7.942370 9.238368 40 H 11.146424 10.185245 12.371243 11.508916 12.540569 41 H 11.132371 9.362359 12.046965 10.424858 11.728178 42 H 9.268424 8.512997 10.395064 9.725327 10.605452 43 H 2.929477 4.310307 4.261214 5.311651 5.293451 44 H 9.747814 8.184552 10.471611 9.027937 10.144472 45 H 1.085374 3.406667 2.133896 3.877820 3.390570 46 H 3.396099 1.084773 3.876775 2.149843 3.399583 47 H 2.149714 3.877322 1.085248 3.412311 2.159358 48 H 3.877903 2.150713 3.412408 1.085344 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784565 0.000000 33 H 8.303650 3.305277 0.000000 34 H 9.907285 2.580046 1.778725 0.000000 35 H 8.216253 3.061743 4.281843 4.724210 0.000000 36 H 9.953306 2.502548 4.741083 4.523062 1.775826 37 H 9.052845 2.485082 4.904513 4.855818 1.774378 38 H 8.602365 4.033110 2.562125 3.473288 3.482438 39 H 10.378094 4.302699 4.507461 4.623851 3.485518 40 H 13.890071 4.520833 6.126347 4.664972 6.461679 41 H 12.858503 5.800957 6.571380 6.164256 5.526087 42 H 11.887512 4.723882 3.643480 2.545229 6.709135 43 H 6.627722 5.173408 4.588487 5.251577 5.932074 44 H 11.134051 6.856942 4.778853 5.183875 7.047226 45 H 4.583459 6.843755 5.938903 7.037411 6.642609 46 H 4.598776 5.559724 4.386885 5.894208 3.816933 47 H 2.672868 8.958208 7.710027 9.076902 8.137193 48 H 2.673320 8.039526 6.611489 8.245481 6.065507 36 37 38 39 40 36 H 0.000000 37 H 1.774596 0.000000 38 H 3.978966 4.819347 0.000000 39 H 3.120344 4.662337 2.400319 0.000000 40 H 4.973750 6.189462 6.007247 4.954064 0.000000 41 H 4.497616 6.267519 4.736838 2.502180 4.302626 42 H 6.196246 7.014490 4.498034 5.229467 4.224222 43 H 6.849808 5.676605 6.556353 8.259827 9.370385 44 H 7.090028 8.242646 3.651880 4.471864 6.714963 45 H 7.968188 6.711291 7.408344 9.222196 11.204274 46 H 5.511903 4.978720 4.227408 5.849175 9.409827 47 H 9.698330 8.516234 8.752263 10.636042 13.286820 48 H 7.820166 7.242449 6.308690 7.905881 11.833786 41 42 43 44 45 41 H 0.000000 42 H 5.994914 0.000000 43 H 10.430927 7.577323 0.000000 44 H 5.419484 4.165969 9.274088 0.000000 45 H 11.589067 9.330694 2.284660 10.237891 0.000000 46 H 8.332424 7.915083 4.775406 7.385651 4.298240 47 H 13.104448 11.235295 4.719167 11.425033 2.460421 48 H 10.350311 10.114383 6.331250 8.976777 4.963109 46 47 48 46 H 0.000000 47 H 4.962009 0.000000 48 H 2.485909 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628909 0.0602382 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8046360410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7503496996 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000021 -0.000015 -0.000011 Rot= 1.000000 -0.000010 -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 3.11D-15 for 1132. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3035 1927. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1464 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 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 -0.000002148 0.000000657 -0.000010135 2 9 -0.000001670 -0.000000653 -0.000002572 3 9 -0.000007898 -0.000000025 0.000000879 4 8 0.000001772 0.000001959 -0.000006433 5 7 -0.000000004 0.000001642 0.000008818 6 7 0.000005531 0.000003035 0.000002123 7 7 0.000005112 0.000005386 0.000000925 8 7 0.000002867 -0.000001886 -0.000002627 9 7 -0.000006095 -0.000000059 0.000000078 10 6 -0.000006457 -0.000011488 0.000013405 11 6 0.000000268 0.000010655 -0.000010730 12 6 0.000000709 -0.000002660 -0.000001163 13 6 0.000001876 0.000004971 -0.000013973 14 6 -0.000000939 -0.000003107 0.000000352 15 6 0.000002136 -0.000005755 0.000013691 16 6 -0.000000493 -0.000002739 0.000013280 17 6 0.000004881 0.000001612 0.000006028 18 6 -0.000006945 0.000000674 -0.000005985 19 6 -0.000003018 0.000000070 -0.000000451 20 6 -0.000010244 -0.000000754 0.000002766 21 6 0.000006597 -0.000007811 0.000002921 22 6 0.000003995 -0.000005324 0.000001303 23 6 0.000014631 0.000003431 0.000000726 24 6 0.000001170 -0.000000269 -0.000003451 25 6 -0.000007427 0.000000749 0.000003165 26 6 0.000004096 0.000002046 -0.000004854 27 6 -0.000001885 -0.000000859 -0.000002286 28 6 -0.000006641 -0.000002245 -0.000001508 29 6 0.000002083 -0.000000649 0.000002864 30 6 -0.000000119 0.000001673 -0.000003521 31 6 0.000006435 0.000001480 -0.000006917 32 1 0.000000320 -0.000001402 0.000001996 33 1 -0.000000837 0.000000211 -0.000000960 34 1 -0.000001296 -0.000002655 0.000000386 35 1 -0.000000128 0.000002246 -0.000000593 36 1 -0.000000814 0.000000587 -0.000000809 37 1 -0.000000184 0.000000531 -0.000002687 38 1 -0.000001079 0.000001500 0.000001679 39 1 0.000000042 0.000001186 0.000001633 40 1 0.000001370 -0.000000585 0.000002367 41 1 -0.000000561 0.000002051 0.000002081 42 1 -0.000000482 0.000002742 0.000004686 43 1 0.000001713 -0.000001789 -0.000002220 44 1 -0.000000790 0.000001416 0.000003406 45 1 0.000000987 -0.000001620 -0.000001156 46 1 -0.000000285 0.000000930 -0.000001724 47 1 0.000001465 -0.000000802 -0.000002066 48 1 -0.000001620 0.000001696 -0.000002735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014631 RMS 0.000004411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008153 RMS 0.000001877 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= -8.39D-09 DEPred=-7.55D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 9.95D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00193 0.00303 0.00372 0.00589 0.00682 Eigenvalues --- 0.00997 0.01022 0.01335 0.01513 0.01715 Eigenvalues --- 0.01762 0.01816 0.01887 0.01996 0.02048 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02180 0.02197 0.02197 0.02201 Eigenvalues --- 0.02222 0.02231 0.02243 0.02251 0.02262 Eigenvalues --- 0.02421 0.02503 0.02535 0.02581 0.02747 Eigenvalues --- 0.03991 0.04298 0.04930 0.05206 0.05594 Eigenvalues --- 0.05644 0.05686 0.05910 0.06593 0.06713 Eigenvalues --- 0.06906 0.07929 0.08501 0.09205 0.12757 Eigenvalues --- 0.14801 0.15898 0.15963 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16005 Eigenvalues --- 0.16016 0.16088 0.16181 0.16392 0.16960 Eigenvalues --- 0.17318 0.19187 0.20509 0.21997 0.22388 Eigenvalues --- 0.22714 0.23363 0.23520 0.24046 0.24102 Eigenvalues --- 0.24592 0.24704 0.24813 0.24907 0.25003 Eigenvalues --- 0.25138 0.25272 0.25812 0.25893 0.27409 Eigenvalues --- 0.27526 0.29177 0.29357 0.30126 0.31513 Eigenvalues --- 0.32462 0.32999 0.33896 0.34243 0.34453 Eigenvalues --- 0.34473 0.34549 0.34643 0.34829 0.35322 Eigenvalues --- 0.35342 0.35357 0.35415 0.35458 0.35487 Eigenvalues --- 0.35565 0.35886 0.35901 0.36115 0.36166 Eigenvalues --- 0.36768 0.41160 0.41548 0.42081 0.42463 Eigenvalues --- 0.42858 0.43409 0.44890 0.45392 0.46185 Eigenvalues --- 0.46523 0.47140 0.47376 0.47534 0.47883 Eigenvalues --- 0.48072 0.48929 0.49376 0.51131 0.52072 Eigenvalues --- 0.53158 0.53964 0.55497 0.56409 0.60866 Eigenvalues --- 0.62732 0.65092 1.26080 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.14627626D-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: 1.81737 -0.81737 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00025799 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30648 -0.00001 0.00000 -0.00002 -0.00001 3.30646 R2 3.23702 0.00000 -0.00000 0.00000 0.00000 3.23702 R3 2.55882 -0.00000 0.00000 -0.00001 -0.00000 2.55882 R4 2.53649 0.00001 0.00001 0.00001 0.00002 2.53651 R5 2.66181 0.00001 0.00001 0.00001 0.00002 2.66183 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55248 0.00001 -0.00000 0.00001 0.00001 2.55249 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 -0.00001 -0.00000 -0.00001 2.53431 R10 2.45121 0.00000 -0.00001 0.00000 -0.00001 2.45121 R11 2.59961 -0.00001 0.00000 -0.00001 -0.00001 2.59960 R12 2.50126 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50127 0.00000 -0.00000 0.00001 0.00000 2.50128 R14 2.55772 -0.00000 -0.00000 -0.00000 -0.00001 2.55771 R15 2.19851 -0.00001 -0.00000 -0.00000 -0.00001 2.19850 R16 2.94163 -0.00000 -0.00000 -0.00001 -0.00001 2.94162 R17 2.92858 -0.00000 -0.00001 -0.00000 -0.00001 2.92856 R18 2.89461 -0.00000 -0.00001 -0.00000 -0.00002 2.89459 R19 2.89070 0.00000 -0.00000 -0.00000 -0.00000 2.89069 R20 2.83957 0.00000 0.00000 0.00001 0.00001 2.83958 R21 2.06913 0.00000 0.00001 0.00000 0.00001 2.06914 R22 2.06457 -0.00000 0.00000 -0.00000 -0.00000 2.06457 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05760 R24 2.63657 0.00001 -0.00001 0.00001 0.00000 2.63657 R25 2.63781 -0.00001 -0.00000 -0.00001 -0.00001 2.63780 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06587 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00001 -0.00000 0.00001 2.61870 R30 2.63032 0.00000 0.00000 0.00000 0.00000 2.63033 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59516 0.00000 -0.00000 0.00000 0.00000 2.59517 R33 2.77370 0.00000 -0.00000 0.00000 -0.00000 2.77370 R34 2.62439 -0.00000 -0.00001 0.00000 -0.00001 2.62438 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62272 -0.00001 0.00000 -0.00001 -0.00001 2.62272 R37 2.04959 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00001 -0.00000 -0.00001 2.65214 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61873 -0.00000 -0.00000 -0.00000 -0.00001 2.61872 R44 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61982 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04993 R47 2.65167 0.00000 -0.00000 0.00000 -0.00000 2.65167 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64996 -0.00000 -0.00000 -0.00000 -0.00001 2.64996 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05100 R51 2.70002 0.00000 0.00001 -0.00000 0.00001 2.70003 A1 1.56160 0.00000 -0.00000 0.00000 0.00000 1.56160 A2 1.86034 -0.00000 0.00002 -0.00001 0.00001 1.86034 A3 2.09135 0.00000 -0.00002 0.00001 -0.00001 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26741 -0.00000 0.00001 -0.00001 0.00000 2.26741 A6 1.95589 0.00000 0.00001 -0.00000 0.00001 1.95589 A7 1.79073 -0.00000 -0.00001 0.00001 -0.00000 1.79073 A8 1.79033 0.00000 -0.00001 0.00001 0.00000 1.79033 A9 1.87901 -0.00000 0.00002 -0.00001 0.00001 1.87903 A10 1.90074 0.00000 0.00001 -0.00001 0.00001 1.90074 A11 1.93627 -0.00000 -0.00000 -0.00003 -0.00003 1.93624 A12 1.92262 -0.00000 -0.00002 0.00001 -0.00000 1.92262 A13 1.90883 0.00000 -0.00001 0.00002 0.00002 1.90885 A14 1.91609 -0.00000 -0.00001 0.00000 -0.00000 1.91609 A15 1.94060 -0.00000 -0.00000 0.00000 -0.00000 1.94059 A16 1.94570 0.00000 0.00001 0.00001 0.00002 1.94572 A17 1.85766 0.00000 -0.00001 0.00000 -0.00000 1.85766 A18 1.92563 -0.00000 0.00001 -0.00001 0.00000 1.92563 A19 1.90791 0.00000 0.00000 -0.00000 0.00000 1.90791 A20 1.88395 -0.00000 -0.00000 -0.00001 -0.00002 1.88393 A21 1.91770 -0.00000 -0.00001 -0.00001 -0.00001 1.91769 A22 1.90206 -0.00000 0.00000 -0.00001 -0.00001 1.90205 A23 1.88277 0.00000 -0.00000 0.00001 0.00001 1.88278 A24 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89878 A25 1.95500 -0.00000 -0.00000 -0.00000 -0.00001 1.95499 A26 1.90692 0.00000 0.00001 0.00001 0.00002 1.90693 A27 2.14291 -0.00000 -0.00001 0.00000 -0.00001 2.14290 A28 2.10571 -0.00000 0.00001 -0.00001 -0.00000 2.10571 A29 2.03452 0.00000 0.00000 0.00000 0.00001 2.03453 A30 1.92220 -0.00000 -0.00001 -0.00000 -0.00002 1.92218 A31 1.92859 0.00000 0.00001 -0.00000 0.00001 1.92860 A32 1.92300 0.00000 0.00002 0.00000 0.00002 1.92302 A33 1.89874 0.00000 -0.00000 0.00000 -0.00000 1.89873 A34 1.89659 0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 0.00000 -0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12123 0.00000 -0.00001 0.00001 0.00000 2.12123 A38 2.17826 -0.00000 0.00001 -0.00001 -0.00000 2.17826 A39 2.08186 0.00000 -0.00001 0.00001 0.00001 2.08187 A40 2.04578 -0.00000 0.00001 -0.00000 0.00000 2.04579 A41 2.15551 -0.00000 0.00000 -0.00001 -0.00001 2.15550 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09390 0.00000 0.00001 0.00000 0.00001 2.09391 A45 2.00201 -0.00000 -0.00001 0.00000 -0.00001 2.00200 A46 2.07424 -0.00000 -0.00001 -0.00000 -0.00001 2.07423 A47 2.20685 0.00000 0.00002 0.00001 0.00002 2.20687 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11156 -0.00000 -0.00001 -0.00000 -0.00001 2.11154 A50 2.12293 0.00000 0.00001 0.00000 0.00002 2.12295 A51 2.06661 -0.00000 -0.00000 -0.00000 -0.00000 2.06661 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09405 0.00000 0.00000 0.00000 0.00001 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 0.00000 1.92705 A55 2.14117 0.00000 0.00000 0.00001 0.00002 2.14118 A56 2.21494 -0.00000 -0.00001 -0.00001 -0.00002 2.21492 A57 1.92163 -0.00000 0.00000 -0.00000 -0.00000 1.92163 A58 2.10931 0.00000 -0.00000 -0.00000 -0.00000 2.10931 A59 2.25218 0.00000 -0.00000 0.00000 0.00000 2.25218 A60 2.06887 -0.00000 0.00000 -0.00001 -0.00000 2.06886 A61 2.08537 -0.00000 -0.00001 -0.00000 -0.00001 2.08536 A62 2.12895 0.00000 0.00000 0.00001 0.00001 2.12896 A63 2.12492 0.00000 0.00000 0.00000 0.00001 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07600 -0.00000 -0.00001 -0.00000 -0.00001 2.07599 A66 2.00401 -0.00000 0.00001 -0.00001 -0.00000 2.00401 A67 2.12237 0.00000 0.00001 0.00000 0.00001 2.12238 A68 2.15678 0.00000 -0.00001 0.00000 -0.00001 2.15677 A69 2.10802 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09939 -0.00000 0.00000 0.00000 0.00000 2.09939 A71 2.07570 -0.00000 -0.00000 -0.00000 -0.00001 2.07569 A72 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10817 A73 2.07322 0.00000 0.00000 0.00000 0.00001 2.07322 A74 2.10180 -0.00000 -0.00001 -0.00000 -0.00001 2.10179 A75 2.08953 0.00000 0.00001 0.00000 0.00001 2.08954 A76 2.10180 -0.00000 -0.00001 -0.00000 -0.00001 2.10179 A77 2.09184 -0.00000 -0.00000 0.00000 -0.00000 2.09184 A78 2.08927 0.00000 0.00000 0.00000 0.00001 2.08928 A79 2.10245 -0.00000 -0.00000 -0.00001 -0.00001 2.10245 A80 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A81 2.09536 -0.00000 -0.00001 -0.00000 -0.00001 2.09535 A82 2.09317 0.00000 0.00001 0.00000 0.00001 2.09318 A83 2.09465 0.00000 0.00000 -0.00000 0.00000 2.09465 A84 3.14129 0.00000 -0.00001 0.00001 -0.00001 3.14128 A85 3.14117 -0.00000 0.00023 -0.00025 -0.00002 3.14115 D1 0.00521 -0.00000 0.00002 -0.00006 -0.00004 0.00517 D2 -3.12492 -0.00000 -0.00001 -0.00004 -0.00005 -3.12497 D3 -0.00452 0.00000 -0.00001 0.00007 0.00006 -0.00445 D4 3.12574 0.00000 0.00000 0.00003 0.00003 3.12577 D5 -2.85081 0.00000 0.00012 0.00000 0.00012 -2.85069 D6 -0.76643 0.00000 0.00012 0.00001 0.00012 -0.76630 D7 1.34435 -0.00000 0.00012 -0.00001 0.00011 1.34445 D8 3.00553 -0.00000 0.00002 -0.00014 -0.00012 3.00541 D9 0.01372 -0.00000 0.00008 -0.00013 -0.00005 0.01366 D10 -1.01322 0.00000 -0.00006 0.00002 -0.00003 -1.01325 D11 1.06573 0.00000 -0.00006 0.00002 -0.00004 1.06569 D12 3.13422 0.00000 -0.00005 0.00003 -0.00002 3.13420 D13 1.94402 -0.00000 -0.00014 0.00002 -0.00011 1.94391 D14 -2.26021 -0.00000 -0.00014 0.00001 -0.00012 -2.26033 D15 -0.19172 0.00000 -0.00013 0.00003 -0.00010 -0.19182 D16 -0.02102 0.00000 -0.00010 0.00014 0.00004 -0.02098 D17 3.12841 0.00000 -0.00004 0.00006 0.00002 3.12844 D18 -2.99303 0.00000 -0.00002 0.00014 0.00012 -2.99291 D19 0.15641 0.00000 0.00004 0.00006 0.00010 0.15651 D20 -0.00432 0.00000 -0.00002 0.00004 0.00001 -0.00430 D21 3.12538 0.00000 0.00000 0.00002 0.00002 3.12540 D22 0.00072 0.00000 0.00002 0.00002 0.00004 0.00075 D23 -3.12729 0.00000 0.00001 -0.00001 0.00000 -3.12729 D24 -0.00238 0.00000 -0.00005 0.00009 0.00005 -0.00233 D25 3.13204 0.00000 -0.00003 0.00003 0.00000 3.13204 D26 0.01806 -0.00000 0.00006 -0.00007 -0.00001 0.01805 D27 -3.13179 -0.00000 0.00000 0.00000 0.00001 -3.13178 D28 -0.00968 -0.00000 -0.00001 -0.00002 -0.00002 -0.00970 D29 3.13925 0.00000 -0.00003 0.00005 0.00002 3.13927 D30 -0.93120 0.00000 -0.00005 0.00010 0.00005 -0.93115 D31 1.22553 0.00000 -0.00004 0.00010 0.00006 1.22560 D32 -3.00746 0.00000 -0.00004 0.00009 0.00005 -3.00741 D33 -3.00159 0.00000 -0.00006 0.00010 0.00004 -3.00155 D34 -0.84485 0.00000 -0.00005 0.00010 0.00005 -0.84481 D35 1.20534 0.00000 -0.00006 0.00010 0.00004 1.20538 D36 1.17418 -0.00000 -0.00004 0.00007 0.00003 1.17421 D37 -2.95227 -0.00000 -0.00003 0.00007 0.00004 -2.95223 D38 -0.90208 -0.00000 -0.00004 0.00007 0.00003 -0.90205 D39 1.23887 -0.00000 -0.00004 -0.00001 -0.00006 1.23882 D40 -0.84209 -0.00000 -0.00004 -0.00000 -0.00004 -0.84213 D41 -2.95198 -0.00000 -0.00005 -0.00001 -0.00006 -2.95204 D42 -2.98728 -0.00000 -0.00002 -0.00002 -0.00004 -2.98732 D43 1.21494 -0.00000 -0.00002 -0.00000 -0.00002 1.21491 D44 -0.89495 -0.00000 -0.00003 -0.00002 -0.00004 -0.89500 D45 -0.88423 0.00000 -0.00004 0.00002 -0.00002 -0.88425 D46 -2.96519 0.00000 -0.00004 0.00004 -0.00000 -2.96519 D47 1.20810 0.00000 -0.00005 0.00003 -0.00002 1.20808 D48 -3.05334 0.00000 -0.00002 0.00002 -0.00000 -3.05335 D49 0.07813 0.00000 -0.00002 0.00000 -0.00002 0.07811 D50 1.15974 0.00000 -0.00004 0.00003 -0.00001 1.15973 D51 -1.99197 0.00000 -0.00004 0.00001 -0.00002 -1.99200 D52 -0.95165 -0.00000 -0.00001 -0.00000 -0.00002 -0.95167 D53 2.17982 -0.00000 -0.00001 -0.00002 -0.00003 2.17979 D54 1.11599 0.00000 -0.00000 -0.00002 -0.00002 1.11597 D55 -0.98225 0.00000 0.00001 -0.00002 -0.00001 -0.98226 D56 -3.07518 0.00000 -0.00001 -0.00002 -0.00003 -3.07521 D57 -1.05214 -0.00000 -0.00002 -0.00003 -0.00005 -1.05219 D58 3.13280 -0.00000 -0.00001 -0.00003 -0.00004 3.13277 D59 1.03987 -0.00000 -0.00002 -0.00003 -0.00005 1.03981 D60 -3.12130 0.00000 -0.00002 -0.00001 -0.00003 -3.12133 D61 1.06364 0.00000 -0.00001 -0.00001 -0.00002 1.06363 D62 -1.02929 0.00000 -0.00002 -0.00001 -0.00003 -1.02932 D63 1.88097 0.00000 0.00023 0.00003 0.00026 1.88123 D64 -1.24783 0.00000 0.00020 0.00005 0.00025 -1.24758 D65 -2.23701 0.00000 0.00023 0.00004 0.00027 -2.23674 D66 0.91737 0.00000 0.00021 0.00006 0.00027 0.91763 D67 -0.15327 0.00000 0.00024 0.00002 0.00026 -0.15300 D68 3.00111 0.00000 0.00021 0.00004 0.00026 3.00137 D69 -0.00612 -0.00000 0.00000 -0.00001 -0.00001 -0.00613 D70 3.12729 -0.00000 0.00001 -0.00001 -0.00000 3.12729 D71 -3.13798 0.00000 -0.00000 0.00000 0.00000 -3.13798 D72 -0.00457 0.00000 0.00000 0.00001 0.00001 -0.00456 D73 -3.12957 0.00000 -0.00001 0.00001 0.00001 -3.12956 D74 0.01873 0.00000 -0.00002 0.00002 0.00000 0.01873 D75 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00250 D76 -3.13238 0.00000 -0.00001 0.00000 -0.00001 -3.13238 D77 3.13659 -0.00000 0.00000 -0.00000 -0.00000 3.13659 D78 -0.00254 -0.00000 0.00000 -0.00000 0.00000 -0.00254 D79 0.00302 -0.00000 -0.00000 -0.00001 -0.00001 0.00301 D80 -3.13611 -0.00000 0.00000 -0.00001 -0.00001 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D83 3.13566 -0.00000 0.00001 -0.00001 0.00000 3.13566 D84 -0.00622 -0.00000 0.00001 -0.00001 -0.00000 -0.00622 D85 0.00321 -0.00000 -0.00001 -0.00007 -0.00007 0.00314 D86 -3.12586 -0.00000 -0.00001 -0.00002 -0.00003 -3.12589 D87 3.13001 -0.00000 0.00000 -0.00003 -0.00003 3.12998 D88 0.00095 0.00000 -0.00000 0.00001 0.00001 0.00095 D89 -2.96365 -0.00000 -0.00018 -0.00012 -0.00031 -2.96395 D90 0.18019 -0.00000 -0.00017 -0.00013 -0.00030 0.17989 D91 0.19329 -0.00000 -0.00019 -0.00015 -0.00035 0.19294 D92 -2.94606 -0.00000 -0.00018 -0.00016 -0.00034 -2.94640 D93 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D95 -0.00187 0.00000 -0.00000 0.00000 -0.00000 -0.00187 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13910 D98 -0.00261 0.00000 -0.00000 0.00001 0.00000 -0.00261 D99 -0.00222 0.00000 0.00001 -0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00001 3.13927 D101 -3.13112 0.00000 0.00000 -0.00001 -0.00001 -3.13112 D102 0.02359 -0.00000 -0.00001 -0.00002 -0.00003 0.02357 D103 0.00824 -0.00000 -0.00001 0.00000 -0.00001 0.00822 D104 -3.12024 -0.00000 -0.00003 -0.00000 -0.00003 -3.12027 D105 3.13281 -0.00000 -0.00000 0.00001 0.00000 3.13282 D106 -0.00524 -0.00000 -0.00000 0.00001 0.00001 -0.00523 D107 -0.00659 -0.00000 0.00001 -0.00000 0.00001 -0.00659 D108 3.13854 0.00000 0.00001 -0.00000 0.00001 3.13855 D109 -0.00433 0.00000 0.00001 -0.00000 0.00001 -0.00432 D110 -3.13949 -0.00000 -0.00001 -0.00000 -0.00001 -3.13949 D111 3.12432 0.00000 0.00002 0.00000 0.00003 3.12435 D112 -0.01084 0.00000 0.00001 0.00000 0.00001 -0.01083 D113 0.00107 0.00000 -0.00001 0.00001 -0.00000 0.00107 D114 -3.13831 0.00000 0.00000 -0.00000 0.00000 -3.13831 D115 3.13907 -0.00000 -0.00001 0.00000 -0.00000 3.13906 D116 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D117 -0.00133 -0.00000 -0.00001 0.00000 -0.00000 -0.00133 D118 -3.14010 -0.00000 -0.00002 0.00001 -0.00001 -3.14011 D119 3.13387 0.00000 0.00001 0.00000 0.00001 3.13389 D120 -0.00490 0.00000 -0.00000 0.00001 0.00001 -0.00490 D121 0.00294 0.00000 0.00000 -0.00001 -0.00000 0.00294 D122 -3.14147 0.00000 0.00001 -0.00001 0.00000 -3.14147 D123 -3.14084 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D124 -0.00207 -0.00000 0.00001 -0.00001 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001466 0.000006 NO RMS Displacement 0.000258 0.000004 NO Predicted change in Energy=-3.714140D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758198 -1.641539 2.626135 2 9 0 -3.561097 -1.002365 1.756636 3 9 0 -6.955655 -0.903001 -1.472335 4 8 0 -0.770001 0.268862 -1.209538 5 7 0 -2.130646 1.985613 0.759895 6 7 0 1.554257 -1.071674 0.258290 7 7 0 -1.849532 2.694950 -0.354673 8 7 0 -3.718263 3.486066 0.630177 9 7 0 8.607267 0.942530 -1.740185 10 6 0 -1.496306 -0.218715 -0.105524 11 6 0 -0.874477 -1.586302 0.302099 12 6 0 -1.374103 0.792784 1.062208 13 6 0 -2.971554 -0.418694 -0.465969 14 6 0 -0.802722 -2.539040 -0.892509 15 6 0 0.487227 -1.411416 0.912926 16 6 0 -3.933904 -0.795019 0.471519 17 6 0 -3.418660 -0.215600 -1.772600 18 6 0 2.653115 -0.967825 1.079346 19 6 0 -5.274818 -0.964146 0.165475 20 6 0 -4.753977 -0.374586 -2.131848 21 6 0 -3.251774 2.459324 1.323113 22 6 0 2.408368 -1.239820 2.403009 23 6 0 -5.662034 -0.746410 -1.150319 24 6 0 3.939729 -0.572651 0.493827 25 6 0 -2.830242 3.583285 -0.386623 26 6 0 5.137086 -0.649444 1.221833 27 6 0 3.977436 -0.102478 -0.827989 28 6 0 6.339084 -0.259364 0.653163 29 6 0 5.174227 0.288776 -1.408151 30 6 0 6.362745 0.213509 -0.667750 31 6 0 7.599845 0.615171 -1.259111 32 1 0 -1.534439 -2.011519 1.065340 33 1 0 -0.322396 1.061109 1.186783 34 1 0 -1.753737 0.384287 1.997389 35 1 0 -0.131661 -2.137571 -1.653219 36 1 0 -1.793667 -2.675294 -1.333610 37 1 0 -0.427032 -3.515034 -0.574437 38 1 0 -0.980848 1.219478 -1.284168 39 1 0 -2.686693 0.068984 -2.520327 40 1 0 -5.989012 -1.252832 0.927900 41 1 0 -5.091618 -0.214994 -3.150116 42 1 0 -3.676669 2.036579 2.222463 43 1 0 3.091355 -1.215694 3.240779 44 1 0 -2.896279 4.326431 -1.169119 45 1 0 5.135972 -1.028434 2.238891 46 1 0 3.050834 -0.046879 -1.389284 47 1 0 7.261865 -0.323014 1.220781 48 1 0 5.196802 0.654437 -2.429794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452064 0.000000 3 F 8.766209 4.686060 0.000000 4 O 4.549441 4.266664 6.301162 0.000000 5 N 4.998450 3.459435 6.050427 2.945717 0.000000 6 N 2.562254 5.330731 8.685743 3.058387 4.814262 7 N 5.872870 4.588814 6.345622 2.789638 1.350720 8 N 7.093299 4.630294 5.845099 4.735737 2.188314 9 N 9.346125 12.809351 15.674256 9.416400 11.074349 10 C 3.816959 2.888790 5.669296 1.408580 2.451611 11 C 2.840742 3.110400 6.371519 2.395328 3.813937 12 C 3.594231 2.913371 6.360293 2.408373 1.444504 13 C 4.996749 2.372384 4.137679 2.423317 2.826758 14 C 3.952573 4.121647 6.393075 2.825932 4.996629 15 C 1.749705 4.155490 7.832270 2.984763 4.291443 16 C 5.232092 1.354069 3.594608 3.737390 3.326683 17 C 6.231236 3.618673 3.615663 2.750842 3.594141 18 C 2.537155 6.251108 9.942020 4.299548 5.631093 19 C 6.550647 2.338823 2.347632 4.868710 4.352037 20 C 7.391051 4.115504 2.358297 4.139656 4.562301 21 C 5.881736 3.502415 5.730488 4.167930 1.341099 22 C 1.712958 6.009051 10.139856 5.042682 5.805677 23 C 7.502148 3.595808 1.342264 4.996626 4.856292 24 C 3.976355 7.618512 11.076296 5.078499 6.592795 25 C 7.018005 5.114283 6.190684 3.988380 2.087222 26 C 4.704357 8.721752 12.391821 6.453567 7.744471 27 C 4.966203 8.019948 10.981280 4.777199 6.647568 28 C 6.078596 9.989159 13.478951 7.368024 8.762856 29 C 6.285132 9.380235 12.188458 5.947579 7.806461 30 C 6.760313 10.287791 13.389315 7.153508 8.792964 31 C 8.185110 11.673808 14.636014 8.377155 10.031797 32 H 2.798061 2.367198 6.087545 3.310525 4.052878 33 H 3.247110 3.882247 7.411394 2.563271 2.075260 34 H 3.287721 2.290702 6.384047 3.356403 2.058566 35 H 4.398950 4.967578 6.937131 2.528884 5.178774 36 H 4.822887 3.933462 5.459523 3.119510 5.120583 37 H 3.893380 4.644327 7.088855 3.852123 5.910994 38 H 5.147832 4.565168 6.343394 0.976574 2.467223 39 H 6.424891 4.494973 4.501898 2.330628 3.839598 40 H 6.968496 2.577656 2.611113 5.841427 5.040113 41 H 8.343887 5.199872 2.600565 4.761967 5.375706 42 H 5.775772 3.076610 5.748428 4.832408 2.128824 43 H 2.450052 6.819333 11.101966 6.076125 6.608513 44 H 7.960893 6.115397 6.627023 4.581108 3.128373 45 H 4.437428 8.710468 12.648968 6.960974 8.004726 46 H 4.891084 7.384267 10.043390 3.838070 5.966383 47 H 6.783157 10.857493 14.481959 8.412351 9.683048 48 H 7.108807 9.847436 12.289206 6.102494 8.101706 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979310 2.255648 0.000000 9 N 7.602360 10.692768 12.806518 0.000000 10 C 3.188391 2.945554 4.382209 10.300622 0.000000 11 C 2.483044 4.439730 5.824403 10.023442 1.556638 12 C 3.563394 2.419054 3.596597 10.368393 1.549730 13 C 4.629676 3.311510 4.123866 11.727986 1.531753 14 C 3.005471 5.364674 6.864463 10.069150 2.546431 15 C 1.297122 4.891778 6.461534 8.860876 2.528672 16 C 5.499265 4.148142 4.289449 12.852692 2.570406 17 C 5.439419 3.597774 4.423283 12.081607 2.544522 18 C 1.375648 5.978810 7.786743 6.859384 4.379816 19 C 6.830552 5.039059 4.737425 14.141402 3.860862 20 C 6.781778 4.584344 4.858614 13.431719 3.839623 21 C 6.058030 2.199265 1.323620 12.341853 3.506361 22 C 2.314648 6.420041 7.938044 7.768852 4.752039 23 C 7.359676 5.197228 4.986208 14.381009 4.327048 24 C 2.448465 6.701695 8.668138 5.391892 5.480417 25 C 6.427160 1.323613 1.353483 11.816190 4.039011 26 C 3.734080 7.904630 9.791308 4.832193 6.778591 27 C 2.826860 6.480987 8.615549 4.833165 5.522438 28 C 4.869327 8.763398 10.732149 3.509604 7.872141 29 C 4.210942 7.498845 9.667152 3.510471 6.815453 30 C 5.062688 8.584700 10.678061 2.592194 7.890983 31 C 6.457329 9.717727 11.828399 1.163398 9.206851 32 H 3.327864 4.926111 5.931433 10.929391 2.141617 33 H 2.988760 2.716186 4.209767 9.397877 2.164734 34 H 4.010875 3.298565 3.917865 11.028668 2.202755 35 H 2.762666 5.290611 7.050029 9.266253 2.817734 36 H 4.039101 5.459026 6.747066 11.019682 2.762498 37 H 3.254067 6.374614 7.829349 10.141371 3.496991 38 H 3.749042 1.948227 4.036779 9.602948 1.929586 39 H 5.196871 3.505224 4.760911 11.354525 2.707594 40 H 7.575098 5.862190 5.263278 14.999656 4.724592 41 H 7.517898 5.176234 5.465764 13.819813 4.711244 42 H 6.393887 3.226997 2.153629 12.953556 3.906387 43 H 3.358370 7.254845 8.677136 7.739071 5.765271 44 H 7.140329 2.102554 2.149264 12.004520 4.873347 45 H 4.093083 8.329911 10.068076 5.636279 7.080893 46 H 2.450397 5.709784 7.898139 5.654734 4.728007 47 H 5.836409 9.726650 11.637058 3.489847 8.858642 48 H 4.844935 7.623690 9.841745 3.491394 7.138791 11 12 13 14 15 11 C 0.000000 12 C 2.547045 0.000000 13 C 2.520113 2.520884 0.000000 14 C 1.529689 3.904925 3.062945 0.000000 15 C 1.502641 2.888829 3.853571 2.488995 0.000000 16 C 3.164637 3.069628 1.395214 3.834903 4.485664 17 C 3.557537 3.637744 1.395863 3.607777 4.888555 18 C 3.664769 4.395284 5.858878 4.277820 2.217102 19 C 4.446206 4.371099 2.449747 4.857907 5.827511 20 C 4.737392 4.794611 2.440109 4.672605 6.149462 21 C 4.802198 2.524100 3.400342 5.990866 5.397316 22 C 3.912920 4.498478 6.152141 4.781162 2.437330 23 C 5.073031 5.064656 2.795427 5.185836 6.520170 24 C 4.923497 5.515821 6.979308 5.317844 3.577561 25 C 5.569918 3.465018 4.005259 6.469128 6.135264 26 C 6.153251 6.670913 8.285648 6.581971 4.721993 27 C 5.198066 5.745721 6.965595 5.365716 4.114081 28 C 7.342988 7.795357 9.379010 7.654504 5.969836 29 C 6.559549 7.016931 8.230551 6.632221 5.499638 30 C 7.520460 7.949034 9.357860 7.679256 6.297669 31 C 8.893706 9.271020 10.651405 8.982571 7.708057 32 H 1.094941 2.808884 2.635773 2.155658 2.114352 33 H 2.845390 1.092522 3.455350 4.185121 2.616079 34 H 2.744145 1.088832 2.862864 4.219216 3.069614 35 H 2.163086 4.183800 3.525492 1.090953 2.737776 36 H 2.169414 4.235982 2.689324 1.093209 3.441915 37 H 2.165301 4.704555 4.009199 1.093105 2.733738 38 H 3.224897 2.417064 2.704805 3.783065 3.728817 39 H 3.740346 3.883470 2.130578 3.605679 4.904342 40 H 5.163459 5.049750 3.426910 5.644982 6.478198 41 H 5.619836 5.707820 3.426487 5.375184 7.004516 42 H 4.966421 2.862696 3.708533 6.236899 5.562516 43 H 4.949850 5.359148 7.150808 5.830880 3.498384 44 H 6.419702 4.447752 4.797530 7.182909 6.978962 45 H 6.339390 6.861668 8.568549 6.881547 4.849298 46 H 4.542980 5.127856 6.104090 4.616010 3.705970 47 H 8.284922 8.709196 10.371940 8.626375 6.868415 48 H 7.024570 7.442447 8.469372 6.968202 6.133647 16 17 18 19 20 16 C 0.000000 17 C 2.374294 0.000000 18 C 6.617261 6.750251 0.000000 19 C 1.385754 2.785996 7.980432 0.000000 20 C 2.761667 1.391909 8.094981 2.428280 0.000000 21 C 3.432385 4.094692 6.831727 4.141615 4.714278 22 C 6.644766 7.241477 1.373304 8.007115 8.521311 23 C 2.370475 2.387827 8.611744 1.388762 1.387882 24 C 7.876804 7.707792 1.467777 9.228703 9.083718 25 C 4.596088 4.086403 7.275224 5.192291 4.734059 26 C 9.103133 9.075000 2.508342 10.470084 10.447768 27 C 8.047213 7.457031 2.478019 9.345247 8.832422 28 C 10.288548 10.054840 3.777555 11.645483 11.437901 29 C 9.363003 8.615388 3.758017 10.640895 9.976624 30 C 10.408461 9.852954 4.267230 11.726637 11.228133 31 C 11.747813 11.061704 5.695999 13.049162 12.424099 32 H 2.754983 3.850911 4.315681 3.987127 4.823587 33 H 4.123082 4.469315 3.603025 5.447128 5.719567 34 H 2.910700 4.164691 4.700145 4.191920 5.160226 35 H 4.557852 3.809539 4.073106 5.580021 4.970213 36 H 3.372616 2.980505 5.339633 4.158569 3.833260 37 H 4.559677 4.612125 4.325573 5.527705 5.568698 38 H 3.982610 2.870704 4.855532 5.030691 4.182835 39 H 3.354576 1.084371 6.522743 3.870307 2.149729 40 H 2.154378 3.869789 8.648152 1.083839 3.414482 41 H 3.846164 2.167105 8.856410 3.404105 1.084593 42 H 3.339150 4.593409 7.099248 3.973616 5.092576 43 H 7.563071 8.277345 2.219298 8.917041 9.545775 44 H 5.477007 4.611628 7.992529 5.952208 5.145625 45 H 9.243416 9.483379 2.740948 10.615447 10.832450 46 H 7.266971 6.483035 2.664668 8.519104 7.846903 47 H 11.230736 11.092586 4.655788 12.597346 12.474905 48 H 9.689600 8.684184 4.627758 10.909173 10.008281 21 22 23 24 25 21 C 0.000000 22 C 6.847412 0.000000 23 C 4.712107 8.831816 0.000000 24 C 7.848459 2.536761 9.743062 0.000000 25 C 2.089061 7.647707 5.229583 7.992465 0.000000 26 C 8.946937 3.031439 11.057011 1.403408 9.164139 27 C 7.965648 3.767607 9.666329 1.403454 7.753976 28 C 9.991230 4.412911 12.145641 2.424962 9.996182 29 C 9.119681 4.950910 10.888647 2.425605 8.716010 30 C 10.072051 5.213331 12.072681 2.799699 9.795175 31 C 11.306035 6.618425 13.332036 4.228495 10.879231 32 H 4.796262 4.234454 4.852493 5.688891 5.923608 33 H 3.248823 3.772340 6.102532 4.616825 3.889251 34 H 2.646610 4.486131 5.144058 5.965902 4.132308 35 H 6.302785 4.869362 5.724793 4.861584 6.450953 36 H 5.962261 5.803447 4.326483 6.374360 6.414132 37 H 6.875523 4.699072 5.949971 5.372840 7.496454 38 H 3.673178 5.579445 5.078989 5.530377 3.132639 39 H 4.561258 7.204988 3.375565 7.307961 4.113832 40 H 4.629121 8.525967 2.163880 9.961474 5.924004 41 H 5.526914 9.388145 2.146384 9.745331 5.213217 42 H 1.080777 6.913397 4.802329 8.234426 3.148979 43 H 7.577499 1.081163 9.804274 2.946012 8.441182 44 H 3.134275 8.478356 5.777843 8.573062 1.081169 45 H 9.130027 2.740701 11.320919 2.164251 9.571930 46 H 7.304863 4.027077 8.744170 2.147714 6.983586 47 H 10.876051 5.078841 13.146427 3.409893 10.940455 48 H 9.419149 5.892330 11.023327 3.410797 8.785564 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385766 2.792097 0.000000 29 C 2.792571 1.386353 2.430301 0.000000 30 C 2.411940 2.411478 1.403203 1.402296 0.000000 31 C 3.717462 3.717894 2.451759 2.452014 1.428796 32 H 6.810946 6.132691 8.076652 7.511039 8.385694 33 H 5.721290 4.888946 6.812028 6.127238 6.989194 34 H 7.010958 6.408280 8.228912 7.720331 8.544555 35 H 6.183861 4.659108 7.121629 5.839492 6.976822 36 H 7.659614 6.338822 8.713531 7.572504 8.678457 37 H 6.511344 5.577559 7.608332 6.821888 7.746730 38 H 6.870373 5.151723 7.715027 6.226277 7.437763 39 H 8.702380 6.877792 9.573062 7.942248 9.238250 40 H 11.146324 10.185114 12.371113 11.508762 12.540422 41 H 11.132344 9.362301 12.046903 10.424769 11.728095 42 H 9.268131 8.512705 10.394680 9.724943 10.605034 43 H 2.929470 4.310367 4.261229 5.311716 5.293507 44 H 9.747355 8.184105 10.471016 9.027340 10.143818 45 H 1.085376 3.406663 2.133889 3.877811 3.390569 46 H 3.396095 1.084774 3.876768 2.149841 3.399584 47 H 2.149708 3.877315 1.085249 3.412302 2.159357 48 H 3.877893 2.150710 3.412399 1.085345 2.158388 31 32 33 34 35 31 C 0.000000 32 H 9.784565 0.000000 33 H 8.303203 3.305274 0.000000 34 H 9.906948 2.580057 1.778738 0.000000 35 H 8.216392 3.061738 4.281769 4.724176 0.000000 36 H 9.953431 2.502550 4.741068 4.523073 1.775826 37 H 9.053073 2.485111 4.904480 4.855836 1.774379 38 H 8.601983 4.033113 2.562077 3.473258 3.482398 39 H 10.377950 4.302696 4.507425 4.623807 3.485534 40 H 13.889907 4.520810 6.126327 4.664925 6.461695 41 H 12.858395 5.800957 6.571348 6.164203 5.526136 42 H 11.887032 4.723895 3.643531 2.545268 6.709062 43 H 6.627787 5.173378 4.588728 5.251750 5.932024 44 H 11.133292 6.856896 4.778857 5.183886 7.047041 45 H 4.583463 6.843833 5.938594 7.037201 6.642790 46 H 4.598778 5.559650 4.386620 5.894011 3.816927 47 H 2.672880 8.958246 7.709602 9.076590 8.137366 48 H 2.673323 8.039458 6.611094 8.245176 6.065550 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978992 4.819340 0.000000 39 H 3.120394 4.662375 2.400340 0.000000 40 H 4.973807 6.189523 6.007269 4.954068 0.000000 41 H 4.497695 6.267595 4.736866 2.502188 4.302632 42 H 6.196216 7.014499 4.497951 5.229297 4.224103 43 H 6.849737 5.676432 6.556527 8.259938 9.370371 44 H 7.089920 8.242536 3.651748 4.471638 6.714958 45 H 7.968362 6.711557 7.408140 9.222178 11.204210 46 H 5.511883 4.978717 4.227194 5.849094 9.409702 47 H 9.698494 8.516510 8.751935 10.635946 13.286689 48 H 7.820191 7.242538 6.308335 7.905723 11.833606 41 42 43 44 45 41 H 0.000000 42 H 5.994687 0.000000 43 H 10.431011 7.577624 0.000000 44 H 5.419262 4.165964 9.274379 0.000000 45 H 11.589076 9.330445 2.284580 10.237488 0.000000 46 H 8.332366 7.914847 4.775484 7.385288 4.298243 47 H 13.104387 11.234882 4.719155 11.424397 2.460404 48 H 10.350187 10.113965 6.331327 8.976124 4.963101 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485898 4.306576 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865577 0.0628943 0.0602389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8172161406 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7629295348 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000007 -0.000007 0.000006 Rot= 1.000000 -0.000013 -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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 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 -0.000000431 -0.000002784 -0.000008541 2 9 -0.000001337 -0.000000696 -0.000001740 3 9 -0.000002716 0.000000589 0.000002449 4 8 0.000006452 -0.000001341 -0.000002126 5 7 0.000005654 0.000004666 0.000008551 6 7 0.000005133 0.000002674 -0.000001510 7 7 -0.000000710 0.000001592 -0.000002228 8 7 0.000001423 -0.000002355 -0.000000085 9 7 -0.000000795 0.000001047 -0.000003062 10 6 -0.000001346 -0.000007189 0.000005236 11 6 -0.000002123 0.000007103 -0.000005447 12 6 0.000001832 -0.000000093 0.000001717 13 6 -0.000001005 0.000001676 -0.000007903 14 6 0.000000144 -0.000002924 -0.000002475 15 6 -0.000002154 -0.000002635 0.000011515 16 6 -0.000004349 -0.000003492 0.000008267 17 6 0.000000768 0.000001527 0.000003076 18 6 -0.000005689 -0.000003597 -0.000005408 19 6 0.000002820 0.000000261 0.000004255 20 6 -0.000005816 -0.000000036 0.000003368 21 6 -0.000001511 -0.000006167 0.000001559 22 6 0.000003769 0.000000561 0.000001408 23 6 0.000004595 0.000002557 -0.000003036 24 6 0.000002127 -0.000000914 -0.000001478 25 6 -0.000003037 0.000004043 0.000006961 26 6 0.000003089 0.000000336 -0.000001824 27 6 -0.000001445 0.000000944 -0.000005581 28 6 -0.000001868 -0.000002075 0.000000740 29 6 -0.000000062 0.000000209 0.000000254 30 6 0.000000964 0.000001606 -0.000005432 31 6 -0.000001567 -0.000000186 -0.000001394 32 1 0.000001267 -0.000001006 -0.000000323 33 1 0.000000092 -0.000001015 0.000000531 34 1 0.000000141 -0.000001385 -0.000000185 35 1 -0.000000328 0.000001333 -0.000001064 36 1 -0.000000050 0.000001066 -0.000000088 37 1 -0.000000552 0.000001053 -0.000001658 38 1 -0.000002432 0.000002063 0.000001239 39 1 -0.000000666 0.000000970 0.000001850 40 1 -0.000000172 -0.000000617 0.000001519 41 1 -0.000001196 0.000001899 0.000001636 42 1 0.000001016 0.000001653 0.000003741 43 1 0.000001394 -0.000001723 -0.000001849 44 1 0.000000250 0.000000442 0.000003065 45 1 0.000000721 -0.000000975 -0.000002716 46 1 0.000000275 0.000000697 -0.000000697 47 1 0.000000904 -0.000000809 -0.000002677 48 1 -0.000001472 0.000001448 -0.000002407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011515 RMS 0.000003082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007016 RMS 0.000001458 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= -3.77D-09 DEPred=-3.71D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.02D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00167 0.00287 0.00372 0.00578 0.00682 Eigenvalues --- 0.00999 0.01016 0.01338 0.01514 0.01591 Eigenvalues --- 0.01769 0.01816 0.01891 0.02041 0.02049 Eigenvalues --- 0.02060 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02183 0.02197 0.02198 0.02201 Eigenvalues --- 0.02222 0.02233 0.02244 0.02252 0.02263 Eigenvalues --- 0.02424 0.02501 0.02527 0.02683 0.02784 Eigenvalues --- 0.03987 0.04623 0.04923 0.05168 0.05600 Eigenvalues --- 0.05654 0.05687 0.05894 0.06552 0.06624 Eigenvalues --- 0.07211 0.07906 0.08508 0.09189 0.12738 Eigenvalues --- 0.14762 0.15690 0.15936 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16007 Eigenvalues --- 0.16027 0.16109 0.16175 0.16438 0.16988 Eigenvalues --- 0.17428 0.19203 0.20472 0.21988 0.22360 Eigenvalues --- 0.22705 0.22982 0.23518 0.23868 0.24146 Eigenvalues --- 0.24514 0.24737 0.24766 0.24986 0.25024 Eigenvalues --- 0.25131 0.25202 0.25769 0.25900 0.27223 Eigenvalues --- 0.27554 0.28800 0.29416 0.30218 0.31682 Eigenvalues --- 0.32552 0.32981 0.34237 0.34418 0.34453 Eigenvalues --- 0.34540 0.34636 0.34761 0.34940 0.35339 Eigenvalues --- 0.35343 0.35366 0.35423 0.35465 0.35532 Eigenvalues --- 0.35631 0.35889 0.35905 0.36110 0.36211 Eigenvalues --- 0.37300 0.41251 0.41561 0.42186 0.42508 Eigenvalues --- 0.42857 0.43620 0.44826 0.45331 0.46205 Eigenvalues --- 0.46492 0.46845 0.47382 0.47527 0.47900 Eigenvalues --- 0.48488 0.49026 0.49267 0.51971 0.52551 Eigenvalues --- 0.52839 0.54793 0.56071 0.56487 0.61384 Eigenvalues --- 0.62789 0.66217 1.26484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.67020856D-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: 1.73910 -0.73910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00019560 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30646 -0.00001 -0.00001 -0.00001 -0.00002 3.30644 R2 3.23702 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55882 -0.00000 -0.00000 -0.00000 -0.00001 2.55881 R4 2.53651 0.00000 0.00001 0.00000 0.00001 2.53652 R5 2.66183 0.00000 0.00001 0.00001 0.00002 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55249 0.00000 0.00001 0.00001 0.00001 2.55250 R8 2.72972 0.00000 -0.00000 0.00001 0.00001 2.72972 R9 2.53431 0.00000 -0.00001 0.00000 -0.00001 2.53430 R10 2.45121 0.00000 -0.00000 0.00001 0.00000 2.45121 R11 2.59960 -0.00000 -0.00001 -0.00000 -0.00001 2.59959 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00001 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00001 2.55770 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94162 -0.00000 -0.00001 -0.00001 -0.00002 2.94160 R17 2.92856 0.00000 -0.00001 0.00001 0.00000 2.92857 R18 2.89459 0.00001 -0.00001 0.00002 0.00001 2.89460 R19 2.89069 0.00000 -0.00000 0.00000 0.00000 2.89069 R20 2.83958 0.00000 0.00000 0.00000 0.00001 2.83959 R21 2.06914 -0.00000 0.00001 -0.00000 0.00000 2.06914 R22 2.06457 -0.00000 -0.00000 -0.00000 -0.00000 2.06457 R23 2.05760 -0.00000 0.00000 -0.00000 0.00000 2.05760 R24 2.63657 0.00001 0.00000 0.00001 0.00001 2.63659 R25 2.63780 -0.00000 -0.00001 -0.00000 -0.00001 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06587 -0.00000 0.00000 -0.00000 0.00000 2.06587 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61870 -0.00000 0.00000 -0.00000 0.00000 2.61870 R30 2.63033 0.00000 0.00000 0.00000 0.00001 2.63033 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59517 0.00000 0.00000 0.00000 0.00001 2.59517 R33 2.77370 0.00000 -0.00000 0.00000 0.00000 2.77370 R34 2.62438 0.00000 -0.00001 0.00000 -0.00000 2.62438 R35 2.04816 0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62272 -0.00000 -0.00000 -0.00001 -0.00001 2.62271 R37 2.04958 0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65214 0.00000 -0.00000 0.00000 -0.00000 2.65214 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61872 -0.00000 -0.00000 -0.00000 -0.00001 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65167 0.00000 -0.00000 0.00000 0.00000 2.65167 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05083 R49 2.64996 0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05100 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00001 -0.00000 0.00000 2.70003 A1 1.56160 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86034 -0.00000 0.00000 -0.00001 -0.00001 1.86033 A3 2.09134 0.00000 -0.00001 0.00001 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26741 -0.00000 0.00000 -0.00001 -0.00001 2.26740 A6 1.95589 0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 0.00000 1.79074 A8 1.79033 0.00000 0.00000 0.00001 0.00001 1.79034 A9 1.87903 -0.00000 0.00001 -0.00002 -0.00001 1.87902 A10 1.90074 0.00000 0.00000 -0.00001 -0.00000 1.90074 A11 1.93624 0.00000 -0.00002 0.00002 -0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 -0.00001 -0.00001 1.92261 A13 1.90885 0.00000 0.00001 0.00000 0.00002 1.90887 A14 1.91609 0.00000 -0.00000 0.00001 0.00001 1.91609 A15 1.94059 0.00000 -0.00000 0.00001 0.00001 1.94060 A16 1.94572 -0.00000 0.00001 -0.00000 0.00001 1.94573 A17 1.85766 -0.00000 -0.00000 0.00001 0.00000 1.85766 A18 1.92563 -0.00000 0.00000 -0.00001 -0.00001 1.92563 A19 1.90791 -0.00000 0.00000 -0.00000 -0.00000 1.90791 A20 1.88393 -0.00000 -0.00001 -0.00000 -0.00001 1.88392 A21 1.91769 0.00001 -0.00001 0.00002 0.00002 1.91771 A22 1.90205 -0.00000 -0.00001 0.00001 0.00000 1.90205 A23 1.88278 -0.00000 0.00001 -0.00001 -0.00001 1.88278 A24 1.89878 -0.00000 0.00000 0.00000 0.00000 1.89878 A25 1.95499 -0.00000 -0.00001 -0.00002 -0.00002 1.95497 A26 1.90693 0.00000 0.00001 -0.00000 0.00001 1.90694 A27 2.14290 0.00000 -0.00001 0.00000 -0.00000 2.14290 A28 2.10571 0.00000 -0.00000 0.00000 0.00000 2.10571 A29 2.03453 -0.00000 0.00001 -0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00001 0.00000 -0.00001 1.92217 A31 1.92860 -0.00000 0.00000 -0.00001 -0.00000 1.92860 A32 1.92302 -0.00000 0.00001 -0.00001 0.00001 1.92303 A33 1.89873 0.00000 -0.00000 0.00000 0.00000 1.89873 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12123 0.00000 0.00000 0.00001 0.00001 2.12124 A38 2.17826 -0.00000 -0.00000 -0.00001 -0.00001 2.17825 A39 2.08187 0.00000 0.00000 0.00000 0.00001 2.08188 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15550 -0.00000 -0.00001 -0.00000 -0.00001 2.15550 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00001 -0.00000 0.00000 2.09391 A45 2.00200 0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07423 0.00000 -0.00001 0.00000 -0.00001 2.07422 A47 2.20687 -0.00000 0.00002 -0.00000 0.00001 2.20688 A48 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11154 0.00000 -0.00001 0.00000 -0.00001 2.11154 A50 2.12295 -0.00000 0.00001 -0.00001 0.00001 2.12295 A51 2.06661 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14118 0.00000 0.00001 0.00001 0.00002 2.14120 A56 2.21492 -0.00000 -0.00001 -0.00000 -0.00002 2.21490 A57 1.92163 -0.00000 -0.00000 -0.00000 -0.00001 1.92163 A58 2.10931 0.00000 -0.00000 -0.00000 -0.00000 2.10931 A59 2.25218 0.00000 0.00000 0.00001 0.00001 2.25219 A60 2.06886 -0.00000 -0.00000 -0.00000 -0.00001 2.06885 A61 2.08536 0.00000 -0.00001 0.00000 -0.00000 2.08536 A62 2.12896 0.00000 0.00001 -0.00000 0.00001 2.12897 A63 2.12493 -0.00000 0.00001 0.00000 0.00001 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08227 A65 2.07599 0.00000 -0.00001 -0.00000 -0.00001 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00001 -0.00001 2.00400 A67 2.12238 -0.00000 0.00001 -0.00000 0.00000 2.12239 A68 2.15677 0.00000 -0.00001 0.00001 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00001 2.10803 A70 2.09939 -0.00000 0.00000 -0.00000 0.00000 2.09939 A71 2.07569 0.00000 -0.00001 -0.00000 -0.00001 2.07568 A72 2.10817 -0.00000 0.00000 -0.00000 0.00000 2.10817 A73 2.07322 0.00000 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0.00000 3.13984 D97 3.13910 -0.00000 0.00000 -0.00001 -0.00001 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00001 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13112 -0.00000 -0.00001 -0.00001 -0.00001 -3.13114 D102 0.02357 -0.00000 -0.00002 -0.00001 -0.00003 0.02354 D103 0.00822 -0.00000 -0.00001 -0.00001 -0.00002 0.00820 D104 -3.12027 -0.00000 -0.00002 -0.00002 -0.00004 -3.12031 D105 3.13282 -0.00000 0.00000 0.00000 0.00001 3.13283 D106 -0.00523 -0.00000 0.00000 0.00000 0.00001 -0.00522 D107 -0.00659 0.00000 0.00001 0.00001 0.00001 -0.00657 D108 3.13855 0.00000 0.00001 0.00001 0.00002 3.13857 D109 -0.00432 0.00000 0.00001 0.00000 0.00001 -0.00431 D110 -3.13949 0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12435 0.00000 0.00002 0.00001 0.00003 3.12438 D112 -0.01083 0.00000 0.00001 0.00001 0.00002 -0.01081 D113 0.00107 0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13831 -0.00000 0.00000 -0.00000 -0.00000 -3.13831 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D117 -0.00133 0.00000 -0.00000 0.00000 0.00000 -0.00132 D118 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14011 D119 3.13389 0.00000 0.00001 0.00001 0.00002 3.13390 D120 -0.00490 0.00000 0.00001 0.00000 0.00001 -0.00489 D121 0.00294 -0.00000 -0.00000 -0.00001 -0.00001 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14085 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001273 0.000006 NO RMS Displacement 0.000196 0.000004 NO Predicted change in Energy=-2.014033D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758236 -1.641904 2.626094 2 9 0 -3.561138 -1.002404 1.756618 3 9 0 -6.955669 -0.902786 -1.472369 4 8 0 -0.769955 0.268784 -1.209517 5 7 0 -2.130520 1.985598 0.759937 6 7 0 1.554219 -1.071694 0.258318 7 7 0 -1.849354 2.694941 -0.354621 8 7 0 -3.718124 3.486055 0.630138 9 7 0 8.607119 0.942774 -1.740245 10 6 0 -1.496294 -0.218775 -0.105506 11 6 0 -0.874503 -1.586368 0.302112 12 6 0 -1.374053 0.792712 1.062237 13 6 0 -2.971548 -0.418694 -0.465972 14 6 0 -0.802778 -2.539115 -0.892493 15 6 0 0.487211 -1.411537 0.912939 16 6 0 -3.933922 -0.795008 0.471507 17 6 0 -3.418636 -0.215539 -1.772595 18 6 0 2.653094 -0.967920 1.079352 19 6 0 -5.274841 -0.964062 0.165446 20 6 0 -4.753963 -0.374456 -2.131856 21 6 0 -3.251680 2.459301 1.323091 22 6 0 2.408383 -1.240067 2.402993 23 6 0 -5.662034 -0.746267 -1.150343 24 6 0 3.939682 -0.572658 0.493830 25 6 0 -2.830040 3.583304 -0.386599 26 6 0 5.137012 -0.649102 1.221920 27 6 0 3.977395 -0.102746 -0.828077 28 6 0 6.338981 -0.258960 0.653238 29 6 0 5.174161 0.288574 -1.408249 30 6 0 6.362651 0.213642 -0.667772 31 6 0 7.599722 0.615374 -1.259150 32 1 0 -1.534470 -2.011570 1.065359 33 1 0 -0.322334 1.060970 1.186841 34 1 0 -1.753742 0.384214 1.997396 35 1 0 -0.131715 -2.137653 -1.653206 36 1 0 -1.793729 -2.675349 -1.333585 37 1 0 -0.427102 -3.515116 -0.574426 38 1 0 -0.980751 1.219415 -1.284122 39 1 0 -2.686650 0.069031 -2.520307 40 1 0 -5.989050 -1.252739 0.927861 41 1 0 -5.091591 -0.214814 -3.150120 42 1 0 -3.676630 2.036574 2.222424 43 1 0 3.091387 -1.216038 3.240752 44 1 0 -2.896031 4.326463 -1.169087 45 1 0 5.135902 -1.027853 2.239067 46 1 0 3.050819 -0.047400 -1.389438 47 1 0 7.261737 -0.322340 1.220929 48 1 0 5.196732 0.654029 -2.429967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452183 0.000000 3 F 8.766300 4.686056 0.000000 4 O 4.549506 4.266682 6.301169 0.000000 5 N 4.998622 3.459508 6.050456 2.945732 0.000000 6 N 2.562243 5.330720 8.685736 3.058301 4.814141 7 N 5.873024 4.588888 6.345664 2.789657 1.350726 8 N 7.093491 4.630321 5.845012 4.735702 2.188312 9 N 9.346146 12.809303 15.674126 9.416233 11.074081 10 C 3.817046 2.888799 5.669300 1.408589 2.451631 11 C 2.840742 3.110403 6.371550 2.395317 3.813938 12 C 3.594393 2.913408 6.360297 2.408381 1.444508 13 C 4.996839 2.372391 4.137681 2.423324 2.826800 14 C 3.952493 4.121627 6.393113 2.825929 4.996643 15 C 1.749692 4.155515 7.832304 2.984755 4.291439 16 C 5.232191 1.354065 3.594611 3.737403 3.326743 17 C 6.231311 3.618674 3.615667 2.750844 3.594157 18 C 2.537155 6.251124 9.942025 4.299491 5.631009 19 C 6.550746 2.338819 2.347632 4.868720 4.352088 20 C 7.391133 4.115504 2.358297 4.139661 4.562321 21 C 5.881932 3.502444 5.730424 4.167905 1.341096 22 C 1.712960 6.009115 10.139904 5.042687 5.805703 23 C 7.502233 3.595802 1.342271 4.996626 4.856321 24 C 3.976360 7.618505 11.076263 5.078395 6.592635 25 C 7.018179 5.114352 6.190696 3.988382 2.087232 26 C 4.704364 8.721727 12.391791 6.453422 7.744165 27 C 4.966215 8.019944 10.981214 4.777118 6.647525 28 C 6.078603 9.989119 13.478889 7.367859 8.762527 29 C 6.285146 9.380216 12.188365 5.947470 7.806362 30 C 6.760331 10.287761 13.389229 7.153363 8.792732 31 C 8.185130 11.673767 14.635904 8.376997 10.031542 32 H 2.798043 2.367200 6.087599 3.310522 4.052889 33 H 3.247246 3.882268 7.411401 2.563290 2.075264 34 H 3.287925 2.290712 6.384017 3.356405 2.058567 35 H 4.398885 4.967557 6.937143 2.528863 5.178772 36 H 4.822820 3.933425 5.459567 3.119524 5.120614 37 H 3.893235 4.644315 7.088918 3.852115 5.911008 38 H 5.147913 4.565191 6.343407 0.976576 2.467221 39 H 6.424950 4.494973 4.501903 2.330620 3.839597 40 H 6.968595 2.577647 2.611115 5.841436 5.040167 41 H 8.343962 5.199871 2.600566 4.761969 5.375714 42 H 5.776001 3.076639 5.748341 4.832397 2.128832 43 H 2.450053 6.819412 11.102026 6.076146 6.608573 44 H 7.961060 6.115467 6.627042 4.581113 3.128384 45 H 4.437432 8.710448 12.648972 6.960829 8.004348 46 H 4.891102 7.384285 10.043324 3.838053 5.966503 47 H 6.783160 10.857442 14.481899 8.412167 9.682643 48 H 7.108819 9.847413 12.289082 6.102398 8.101678 6 7 8 9 10 6 N 0.000000 7 N 5.113467 0.000000 8 N 6.979179 2.255641 0.000000 9 N 7.602351 10.692421 12.806194 0.000000 10 C 3.188333 2.945581 4.382176 10.300510 0.000000 11 C 2.483042 4.439734 5.824368 10.023419 1.556627 12 C 3.563296 2.419064 3.596592 10.368231 1.549732 13 C 4.629641 3.311561 4.123821 11.727868 1.531757 14 C 3.005515 5.364696 6.864424 10.069180 2.546427 15 C 1.297123 4.891769 6.461519 8.860874 2.528676 16 C 5.499245 4.148210 4.289433 12.852604 2.570412 17 C 5.439384 3.597803 4.423191 12.081454 2.544523 18 C 1.375643 5.978702 7.786663 6.859394 4.379786 19 C 6.830539 5.039120 4.737388 14.141304 3.860866 20 C 6.781757 4.584377 4.858510 13.431566 3.839628 21 C 6.057915 2.199264 1.323623 12.341596 3.506332 22 C 2.314644 6.420051 7.938094 7.768883 4.752063 23 C 7.359656 5.197270 4.986126 14.380875 4.327046 24 C 2.448456 6.701494 8.667972 5.391901 5.480353 25 C 6.427025 1.323615 1.353479 11.815810 4.039021 26 C 3.734102 7.904266 9.790974 4.832198 6.778494 27 C 2.826817 6.480912 8.615503 4.833168 5.522394 28 C 4.869337 8.762999 10.731777 3.509612 7.872029 29 C 4.210909 7.498700 9.667039 3.510470 6.815388 30 C 5.062682 8.584401 10.677795 2.592193 7.890890 31 C 6.457322 9.717397 11.828096 1.163397 9.206747 32 H 3.327864 4.926129 5.931412 10.929382 2.141611 33 H 2.988622 2.716203 4.209792 9.397709 2.164738 34 H 4.010819 3.298573 3.917858 11.028572 2.202742 35 H 2.762710 5.290612 7.049971 9.266274 2.817720 36 H 4.039136 5.459073 6.747030 11.019702 2.762500 37 H 3.254137 6.374631 7.829317 10.141453 3.496988 38 H 3.748917 1.948235 4.036739 9.602699 1.929588 39 H 5.196824 3.505233 4.760808 11.354344 2.707590 40 H 7.575089 5.862254 5.263261 14.999574 4.724594 41 H 7.517877 5.176252 5.465638 13.819638 4.711247 42 H 6.393812 3.227003 2.153623 12.953364 3.906370 43 H 3.358368 7.254888 8.677237 7.739128 5.765309 44 H 7.140190 2.102558 2.149263 12.004084 4.873362 45 H 4.093133 8.329479 10.067661 5.636279 7.080794 46 H 2.450325 5.709901 7.898264 5.654731 4.728010 47 H 5.836429 9.726167 11.636591 3.489860 8.858513 48 H 4.844884 7.623629 9.841711 3.491393 7.138732 11 12 13 14 15 11 C 0.000000 12 C 2.547030 0.000000 13 C 2.520122 2.520896 0.000000 14 C 1.529689 3.904919 3.062951 0.000000 15 C 1.502644 2.888824 3.853588 2.488993 0.000000 16 C 3.164647 3.069648 1.395221 3.834901 4.485686 17 C 3.557555 3.637741 1.395859 3.607811 4.888573 18 C 3.664768 4.395229 5.858863 4.277836 2.217102 19 C 4.446225 4.371113 2.449750 4.857918 5.827539 20 C 4.737419 4.794611 2.440108 4.672647 6.149489 21 C 4.802167 2.524093 3.400305 5.990834 5.397306 22 C 3.912923 4.498516 6.152176 4.781141 2.437328 23 C 5.073051 5.064656 2.795422 5.185861 6.520194 24 C 4.923489 5.515715 6.979257 5.317873 3.577559 25 C 5.569915 3.465029 4.005285 6.469136 6.135258 26 C 6.153277 6.670704 8.285578 6.582096 4.722015 27 C 5.198016 5.745705 6.965540 5.365640 4.114056 28 C 7.343000 7.795139 9.378918 7.654614 5.969849 29 C 6.559503 7.016877 8.230473 6.632166 5.499618 30 C 7.520446 7.948890 9.357769 7.679293 6.297671 31 C 8.893688 9.270864 10.651299 8.982608 7.708058 32 H 1.094943 2.808868 2.635796 2.155657 2.114347 33 H 2.845354 1.092521 3.455363 4.185100 2.616042 34 H 2.744129 1.088833 2.862847 4.219199 3.069632 35 H 2.163080 4.183787 3.525478 1.090954 2.737775 36 H 2.169415 4.235981 2.689332 1.093209 3.441915 37 H 2.165307 4.704547 4.009214 1.093105 2.733728 38 H 3.224879 2.417056 2.704818 3.783066 3.728793 39 H 3.740357 3.883457 2.130571 3.605714 4.904350 40 H 5.163474 5.049765 3.426912 5.644986 6.478225 41 H 5.619866 5.707814 3.426485 5.375236 7.004543 42 H 4.966410 2.862707 3.708498 6.236879 5.562535 43 H 4.949852 5.359213 7.150856 5.830846 3.498381 44 H 6.419702 4.447765 4.797561 7.182922 6.978954 45 H 6.339456 6.861407 8.568492 6.881751 4.849346 46 H 4.542897 5.127962 6.104060 4.615821 3.705928 47 H 8.284949 8.708926 10.371838 8.626531 6.868436 48 H 7.024495 7.442442 8.469286 6.968078 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374299 0.000000 18 C 6.617262 6.750229 0.000000 19 C 1.385755 2.785998 7.980438 0.000000 20 C 2.761671 1.391912 8.094971 2.428280 0.000000 21 C 3.432372 4.094620 6.831663 4.141586 4.714201 22 C 6.644813 7.241502 1.373307 8.007167 8.521346 23 C 2.370474 2.387823 8.611738 1.388760 1.387877 24 C 7.876774 7.707728 1.467780 9.228676 9.083666 25 C 4.596141 4.086397 7.275123 5.192335 4.734053 26 C 9.103089 9.074922 2.508349 10.470053 10.447709 27 C 8.047178 7.456951 2.478020 9.345203 8.832342 28 C 10.288484 10.054733 3.777560 11.645427 11.437810 29 C 9.362948 8.615280 3.758020 10.640829 9.976516 30 C 10.408398 9.852838 4.267241 11.726571 11.228024 31 C 11.747735 11.061567 5.696011 13.049078 12.423965 32 H 2.755005 3.850947 4.315680 3.987166 4.823636 33 H 4.123096 4.469320 3.602932 5.447139 5.719574 34 H 2.910684 4.164661 4.700136 4.191899 5.160196 35 H 4.557837 3.809544 4.073121 5.580014 4.970226 36 H 3.372605 2.980557 5.339646 4.158574 3.833319 37 H 4.559687 4.612168 4.325598 5.527735 5.568758 38 H 3.982630 2.870711 4.855438 5.030708 4.182846 39 H 3.354579 1.084370 6.522705 3.870308 2.149735 40 H 2.154375 3.869790 8.648164 1.083839 3.414482 41 H 3.846167 2.167107 8.856396 3.404105 1.084592 42 H 3.339127 4.593337 7.099226 3.973569 5.092491 43 H 7.563131 8.277382 2.219304 8.917105 9.545821 44 H 5.477064 4.611629 7.992419 5.952257 5.145627 45 H 9.243386 9.483322 2.740960 10.615438 10.832420 46 H 7.266955 6.482972 2.664671 8.519069 7.846832 47 H 11.230664 11.092473 4.655792 12.597286 12.474811 48 H 9.689535 8.684058 4.627757 10.909089 10.008146 21 22 23 24 25 21 C 0.000000 22 C 6.847469 0.000000 23 C 4.712043 8.831855 0.000000 24 C 7.848321 2.536772 9.743018 0.000000 25 C 2.089067 7.647732 5.229596 7.992266 0.000000 26 C 8.946651 3.031433 11.056964 1.403409 9.163761 27 C 7.965622 3.767640 9.666259 1.403452 7.753905 28 C 9.990917 4.412914 12.145564 2.424964 9.995759 29 C 9.119598 4.950943 10.888551 2.425605 8.715862 30 C 10.071837 5.213358 12.072587 2.799708 9.794859 31 C 11.305793 6.618455 13.331919 4.228504 10.878873 32 H 4.796241 4.234451 4.852537 5.688889 5.923622 33 H 3.248840 3.772349 6.102535 4.616686 3.889276 34 H 2.646600 4.486211 5.144025 5.965853 4.132315 35 H 6.302739 4.869344 5.724793 4.861610 6.450938 36 H 5.962230 5.803430 4.326513 6.374384 6.414161 37 H 6.875498 4.699026 5.950018 5.372899 7.496463 38 H 3.673145 5.579436 5.078997 5.530218 3.132633 39 H 4.561179 7.204997 3.375563 7.307877 4.113804 40 H 4.629109 8.526023 2.163882 9.961457 5.924058 41 H 5.526824 9.388174 2.146382 9.745271 5.213191 42 H 1.080778 6.913492 4.802249 8.234339 3.148982 43 H 7.577602 1.081162 9.804325 2.946035 8.441248 44 H 3.134283 8.478374 5.777864 8.572844 1.081169 45 H 9.129665 2.740668 11.320901 2.164254 9.571474 46 H 7.304988 4.027122 8.744105 2.147714 6.983709 47 H 10.875656 5.078832 13.146349 3.409894 10.939934 48 H 9.419136 5.892367 11.023206 3.410795 8.785504 26 27 28 29 30 26 C 0.000000 27 C 2.417789 0.000000 28 C 1.385764 2.792094 0.000000 29 C 2.792562 1.386355 2.430293 0.000000 30 C 2.411941 2.411483 1.403204 1.402294 0.000000 31 C 3.717466 3.717899 2.451766 2.452014 1.428797 32 H 6.810984 6.132647 8.076677 7.511000 8.385692 33 H 5.721017 4.888947 6.811760 6.127197 6.989033 34 H 7.010820 6.408304 8.228767 7.720324 8.544476 35 H 6.183981 4.659020 7.121733 5.839427 6.976852 36 H 7.659729 6.338746 8.713632 7.572444 8.678486 37 H 6.511548 5.577473 7.608521 6.821837 7.746812 38 H 6.870126 5.151631 7.714755 6.226140 7.437542 39 H 8.702279 6.877691 9.572930 7.942117 9.238108 40 H 11.146304 10.185079 12.371070 11.508707 12.540369 41 H 11.132279 9.362208 12.046803 10.424643 11.727970 42 H 9.267910 8.512717 10.394436 9.724906 10.604881 43 H 2.929450 4.310429 4.261232 5.311781 5.293555 44 H 9.746945 8.184019 10.470550 9.027168 10.143462 45 H 1.085376 3.406660 2.133881 3.877803 3.390566 46 H 3.396092 1.084773 3.876764 2.149841 3.399585 47 H 2.149705 3.877312 1.085250 3.412296 2.159357 48 H 3.877885 2.150708 3.412394 1.085346 2.158388 31 32 33 34 35 31 C 0.000000 32 H 9.784561 0.000000 33 H 8.303035 3.305228 0.000000 34 H 9.906857 2.580030 1.778743 0.000000 35 H 8.216420 3.061733 4.281751 4.724159 0.000000 36 H 9.953458 2.502549 4.741058 4.523048 1.775828 37 H 9.053160 2.485117 4.904447 4.855823 1.774380 38 H 8.601744 4.033104 2.562085 3.473246 3.482383 39 H 10.377786 4.302722 4.507425 4.623775 3.485543 40 H 13.889838 4.520842 6.126336 4.664906 6.461683 41 H 12.858242 5.801009 6.571352 6.164169 5.526158 42 H 11.886853 4.723889 3.643561 2.545276 6.709032 43 H 6.627841 5.173370 4.588770 5.251859 5.931997 44 H 11.132885 6.856913 4.778887 5.183895 7.047029 45 H 4.583463 6.843913 5.938240 7.037012 6.642984 46 H 4.598778 5.559574 4.386782 5.894128 3.816707 47 H 2.672889 8.958289 7.709269 9.076397 8.137514 48 H 2.673324 8.039391 6.611127 8.245207 6.065410 36 37 38 39 40 36 H 0.000000 37 H 1.774599 0.000000 38 H 3.979016 4.819334 0.000000 39 H 3.120455 4.662416 2.400338 0.000000 40 H 4.973799 6.189546 6.007285 4.954068 0.000000 41 H 4.497769 6.267667 4.736872 2.502194 4.302633 42 H 6.196188 7.014490 4.497931 5.229224 4.224069 43 H 6.849709 5.676364 6.556541 8.259958 9.370440 44 H 7.089958 8.242548 3.651750 4.471618 6.715017 45 H 7.968555 6.711872 7.407869 9.222099 11.204213 46 H 5.511704 4.978477 4.227229 5.849014 9.409673 47 H 9.698642 8.516769 8.751622 10.635808 13.286643 48 H 7.820061 7.242397 6.308243 7.905574 11.833533 41 42 43 44 45 41 H 0.000000 42 H 5.994588 0.000000 43 H 10.431051 7.577766 0.000000 44 H 5.419241 4.165966 9.274437 0.000000 45 H 11.589045 9.330151 2.284475 10.236999 0.000000 46 H 8.332278 7.914990 4.775566 7.385408 4.298245 47 H 13.104286 11.234560 4.719131 11.423826 2.460392 48 H 10.350029 10.113987 6.331405 8.976047 4.963094 46 47 48 46 H 0.000000 47 H 4.962000 0.000000 48 H 2.485889 4.306574 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865488 0.0628957 0.0602396 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8182847843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7639983961 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000005 -0.000012 -0.000005 Rot= 1.000000 -0.000012 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 475. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2305 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000296 0.000001979 -0.000003338 2 9 0.000000515 -0.000000859 -0.000000053 3 9 0.000001728 0.000000971 0.000003267 4 8 0.000001466 0.000000107 0.000001547 5 7 0.000005391 0.000000315 0.000000513 6 7 0.000003055 0.000002047 -0.000003110 7 7 0.000004250 0.000002417 0.000001975 8 7 0.000000240 0.000000949 0.000006724 9 7 0.000001527 0.000002484 -0.000003911 10 6 0.000001998 -0.000001186 -0.000000194 11 6 -0.000002174 0.000001260 -0.000001193 12 6 -0.000000835 0.000000344 0.000001906 13 6 -0.000000406 0.000000830 -0.000000181 14 6 -0.000000051 -0.000001534 -0.000003697 15 6 -0.000002096 -0.000003677 0.000005175 16 6 -0.000003908 -0.000001582 0.000002637 17 6 -0.000001354 0.000001040 0.000000894 18 6 -0.000003833 -0.000000707 -0.000002600 19 6 0.000005547 0.000000026 0.000005931 20 6 -0.000000774 0.000001190 0.000002484 21 6 -0.000005291 -0.000000272 0.000000876 22 6 0.000003737 -0.000003113 -0.000001023 23 6 -0.000004121 0.000001417 -0.000003248 24 6 0.000001851 -0.000000191 -0.000000159 25 6 -0.000003766 -0.000004709 0.000004477 26 6 0.000001604 -0.000001205 -0.000000583 27 6 0.000000018 0.000001652 -0.000006389 28 6 0.000001119 -0.000001422 0.000000764 29 6 -0.000001802 0.000000607 -0.000002081 30 6 0.000000709 0.000002032 -0.000004784 31 6 -0.000004803 -0.000002651 0.000000039 32 1 0.000000945 -0.000000860 -0.000001339 33 1 0.000000340 -0.000001229 0.000000587 34 1 0.000001154 -0.000000536 0.000000662 35 1 -0.000000496 0.000000753 -0.000001316 36 1 0.000000226 0.000000958 -0.000000178 37 1 -0.000000594 0.000001081 -0.000001148 38 1 -0.000001522 0.000000869 0.000000394 39 1 -0.000000909 0.000001326 0.000001290 40 1 -0.000000767 -0.000000559 0.000001134 41 1 -0.000001450 0.000001831 0.000001327 42 1 0.000001772 0.000000045 0.000002659 43 1 0.000001275 -0.000002642 -0.000001713 44 1 0.000000596 0.000000009 0.000003453 45 1 0.000000713 -0.000000888 -0.000003248 46 1 0.000000197 0.000000704 -0.000000350 47 1 0.000000444 -0.000000796 -0.000002916 48 1 -0.000001163 0.000001373 -0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006724 RMS 0.000002272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004156 RMS 0.000001013 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.81D-09 DEPred=-2.01D-09 R= 8.99D-01 Trust test= 8.99D-01 RLast= 8.62D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00130 0.00285 0.00376 0.00587 0.00688 Eigenvalues --- 0.01008 0.01017 0.01337 0.01377 0.01515 Eigenvalues --- 0.01814 0.01832 0.01872 0.02048 0.02059 Eigenvalues --- 0.02083 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02178 0.02183 0.02197 0.02200 0.02202 Eigenvalues --- 0.02223 0.02235 0.02244 0.02252 0.02263 Eigenvalues --- 0.02426 0.02482 0.02511 0.02742 0.03250 Eigenvalues --- 0.04003 0.04869 0.05019 0.05204 0.05625 Eigenvalues --- 0.05664 0.05692 0.05902 0.06606 0.06688 Eigenvalues --- 0.07267 0.07948 0.08482 0.09181 0.12802 Eigenvalues --- 0.14811 0.15630 0.15935 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16055 0.16125 0.16330 0.16483 0.17005 Eigenvalues --- 0.17463 0.19232 0.20515 0.21936 0.22198 Eigenvalues --- 0.22655 0.22733 0.23487 0.23837 0.24277 Eigenvalues --- 0.24478 0.24777 0.24936 0.24980 0.25078 Eigenvalues --- 0.25132 0.25208 0.25796 0.25947 0.27294 Eigenvalues --- 0.27538 0.28699 0.29478 0.30448 0.31735 Eigenvalues --- 0.32477 0.33028 0.34231 0.34418 0.34453 Eigenvalues --- 0.34523 0.34651 0.34704 0.34866 0.35341 Eigenvalues --- 0.35343 0.35387 0.35427 0.35473 0.35527 Eigenvalues --- 0.35615 0.35889 0.35910 0.36084 0.36217 Eigenvalues --- 0.37221 0.41400 0.41574 0.42236 0.42745 Eigenvalues --- 0.43049 0.43700 0.44803 0.45291 0.46154 Eigenvalues --- 0.46518 0.46747 0.47395 0.47525 0.48085 Eigenvalues --- 0.48512 0.49076 0.49311 0.51132 0.52153 Eigenvalues --- 0.52870 0.53734 0.55987 0.56931 0.61111 Eigenvalues --- 0.63364 0.66878 1.27143 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-8.75388223D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.39837 -0.39837 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009672 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 3.30644 -0.00000 -0.00001 -0.00001 -0.00002 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00001 -0.00000 0.00000 2.53653 R5 2.66185 -0.00000 0.00001 0.00000 0.00001 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 -0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 0.00000 2.72973 R9 2.53430 0.00000 -0.00000 0.00000 0.00000 2.53431 R10 2.45121 0.00000 0.00000 0.00000 0.00001 2.45121 R11 2.59959 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 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3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13390 0.00000 0.00001 0.00000 0.00001 3.13391 D120 -0.00489 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D123 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 -0.00000 0.00000 0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000566 0.000006 NO RMS Displacement 0.000097 0.000004 NO Predicted change in Energy=-9.734711D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758223 -1.641916 2.626062 2 9 0 -3.561097 -1.002434 1.756606 3 9 0 -6.955699 -0.902708 -1.472300 4 8 0 -0.769952 0.268802 -1.209548 5 7 0 -2.130509 1.985596 0.759955 6 7 0 1.554219 -1.071654 0.258309 7 7 0 -1.849387 2.694946 -0.354611 8 7 0 -3.718172 3.485993 0.630184 9 7 0 8.607145 0.942751 -1.740217 10 6 0 -1.496288 -0.218766 -0.105534 11 6 0 -0.874497 -1.586356 0.302066 12 6 0 -1.374029 0.792709 1.062220 13 6 0 -2.971551 -0.418673 -0.465983 14 6 0 -0.802750 -2.539096 -0.892547 15 6 0 0.487209 -1.411530 0.912917 16 6 0 -3.933908 -0.795005 0.471511 17 6 0 -3.418666 -0.215485 -1.772589 18 6 0 2.653094 -0.967920 1.079344 19 6 0 -5.274833 -0.964039 0.165475 20 6 0 -4.754004 -0.374383 -2.131826 21 6 0 -3.251688 2.459247 1.323120 22 6 0 2.408388 -1.240138 2.402973 23 6 0 -5.662053 -0.746208 -1.150303 24 6 0 3.939690 -0.572659 0.493833 25 6 0 -2.830126 3.583251 -0.386584 26 6 0 5.136990 -0.648946 1.221990 27 6 0 3.977440 -0.102905 -0.828131 28 6 0 6.338965 -0.258816 0.653316 29 6 0 5.174214 0.288403 -1.408294 30 6 0 6.362674 0.213621 -0.667755 31 6 0 7.599749 0.615343 -1.259125 32 1 0 -1.534467 -2.011575 1.065301 33 1 0 -0.322308 1.060965 1.186813 34 1 0 -1.753708 0.384193 1.997376 35 1 0 -0.131675 -2.137629 -1.653245 36 1 0 -1.793694 -2.675329 -1.333655 37 1 0 -0.427079 -3.515098 -0.574478 38 1 0 -0.980771 1.219428 -1.284157 39 1 0 -2.686692 0.069096 -2.520310 40 1 0 -5.989032 -1.252729 0.927895 41 1 0 -5.091651 -0.214715 -3.150080 42 1 0 -3.676601 2.036524 2.222471 43 1 0 3.091396 -1.216178 3.240731 44 1 0 -2.896156 4.326405 -1.169073 45 1 0 5.135851 -1.027553 2.239190 46 1 0 3.050887 -0.047670 -1.389540 47 1 0 7.261696 -0.322072 1.221061 48 1 0 5.196812 0.653733 -2.430057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766276 4.686054 0.000000 4 O 4.549513 4.266684 6.301186 0.000000 5 N 4.998597 3.459511 6.050431 2.945749 0.000000 6 N 2.562238 5.330679 8.685750 3.058300 4.814109 7 N 5.873024 4.588878 6.345610 2.789672 1.350728 8 N 7.093454 4.630278 5.844888 4.735708 2.188311 9 N 9.346148 12.809279 15.674171 9.416251 11.074096 10 C 3.817040 2.888795 5.669303 1.408593 2.451636 11 C 2.840743 3.110382 6.371560 2.395311 3.813931 12 C 3.594371 2.913413 6.360288 2.408385 1.444508 13 C 4.996828 2.372392 4.137680 2.423334 2.826798 14 C 3.952491 4.121628 6.393173 2.825925 4.996653 15 C 1.749684 4.155473 7.832308 2.984766 4.291423 16 C 5.232155 1.354062 3.594610 3.737414 3.326739 17 C 6.231312 3.618673 3.615668 2.750861 3.594146 18 C 2.537152 6.251084 9.942035 4.299506 5.630997 19 C 6.550709 2.338817 2.347632 4.868730 4.352071 20 C 7.391129 4.115505 2.358297 4.139680 4.562305 21 C 5.881886 3.502410 5.730341 4.167909 1.341097 22 C 1.712962 6.009080 10.139908 5.042723 5.805726 23 C 7.502212 3.595802 1.342272 4.996639 4.856299 24 C 3.976360 7.618471 11.076286 5.078415 6.592633 25 C 7.018166 5.114302 6.190554 3.988378 2.087227 26 C 4.704360 8.721667 12.391800 6.453418 7.744083 27 C 4.966222 8.019947 10.981265 4.777173 6.647623 28 C 6.078599 9.989066 13.478907 7.367859 8.762463 29 C 6.285152 9.380219 12.188423 5.947521 7.806456 30 C 6.760334 10.287737 13.389270 7.153387 8.792748 31 C 8.185131 11.673745 14.635949 8.377019 10.031560 32 H 2.798045 2.367171 6.087590 3.310519 4.052885 33 H 3.247237 3.882271 7.411394 2.563289 2.075269 34 H 3.287881 2.290712 6.384002 3.356404 2.058562 35 H 4.398878 4.967564 6.937224 2.528868 5.178789 36 H 4.822820 3.933448 5.459644 3.119512 5.120632 37 H 3.893226 4.644298 7.088974 3.852113 5.911008 38 H 5.147932 4.565194 6.343392 0.976576 2.467247 39 H 6.424963 4.494972 4.501905 2.330638 3.839590 40 H 6.968550 2.577650 2.611110 5.841448 5.040154 41 H 8.343965 5.199872 2.600568 4.761989 5.375696 42 H 5.775939 3.076627 5.748295 4.832412 2.128837 43 H 2.450054 6.819382 11.102029 6.076196 6.608623 44 H 7.961055 6.115412 6.626874 4.581105 3.128378 45 H 4.437424 8.710363 12.648965 6.960807 8.004198 46 H 4.891113 7.384318 10.043392 3.838146 5.966688 47 H 6.783154 10.857373 14.481908 8.412156 9.682535 48 H 7.108827 9.847437 12.289156 6.102466 8.101831 6 7 8 9 10 6 N 0.000000 7 N 5.113461 0.000000 8 N 6.979151 2.255645 0.000000 9 N 7.602349 10.692482 12.806262 0.000000 10 C 3.188322 2.945579 4.382155 10.300519 0.000000 11 C 2.483041 4.439728 5.824335 10.023415 1.556620 12 C 3.563251 2.419066 3.596587 10.368221 1.549735 13 C 4.629641 3.311537 4.123765 11.727889 1.531760 14 C 3.005522 5.364701 6.864407 10.069158 2.546432 15 C 1.297126 4.891774 6.461494 8.860876 2.528674 16 C 5.499230 4.148188 4.289366 12.852609 2.570413 17 C 5.439408 3.597764 4.423116 12.081503 2.544528 18 C 1.375640 5.978725 7.786663 6.859396 4.379788 19 C 6.830531 5.039081 4.737291 14.141317 3.860865 20 C 6.781785 4.584328 4.858410 13.431623 3.839634 21 C 6.057872 2.199268 1.323622 12.341625 3.506312 22 C 2.314643 6.420109 7.938125 7.768888 4.752084 23 C 7.359666 5.197219 4.986013 14.380911 4.327047 24 C 2.448457 6.701531 8.667993 5.391900 5.480360 25 C 6.427014 1.323615 1.353478 11.815911 4.038990 26 C 3.734114 7.904223 9.790906 4.832200 6.778477 27 C 2.826805 6.481057 8.615644 4.833164 5.522434 28 C 4.869346 8.762976 10.731735 3.509616 7.872017 29 C 4.210901 7.498845 9.667188 3.510465 6.815424 30 C 5.062684 8.584461 10.677852 2.592192 7.890902 31 C 6.457322 9.717462 11.828164 1.163397 9.206759 32 H 3.327863 4.926120 5.931370 10.929377 2.141606 33 H 2.988567 2.716220 4.209809 9.397693 2.164740 34 H 4.010763 3.298572 3.917843 11.028548 2.202737 35 H 2.762712 5.290629 7.049974 9.266244 2.817732 36 H 4.039139 5.459073 6.747012 11.019676 2.762506 37 H 3.254150 6.374633 7.829290 10.141429 3.496988 38 H 3.748924 1.948256 4.036754 9.602743 1.929589 39 H 5.196861 3.505199 4.760751 11.354408 2.707595 40 H 7.575075 5.862220 5.263166 14.999578 4.724595 41 H 7.517916 5.176200 5.465535 13.819713 4.711254 42 H 6.393761 3.227009 2.153617 12.953365 3.906367 43 H 3.358368 7.254978 8.677303 7.739142 5.765342 44 H 7.140189 2.102554 2.149262 12.004218 4.873328 45 H 4.093155 8.329367 10.067508 5.636281 7.080758 46 H 2.450300 5.710141 7.898495 5.654725 4.728081 47 H 5.836443 9.726098 11.636495 3.489868 8.858489 48 H 4.844870 7.623841 9.841937 3.491387 7.138786 11 12 13 14 15 11 C 0.000000 12 C 2.547022 0.000000 13 C 2.520123 2.520899 0.000000 14 C 1.529693 3.904920 3.062980 0.000000 15 C 1.502647 2.888801 3.853590 2.488996 0.000000 16 C 3.164640 3.069650 1.395225 3.834926 4.485669 17 C 3.557567 3.637738 1.395857 3.607861 4.888592 18 C 3.664768 4.395206 5.858869 4.277828 2.217103 19 C 4.446223 4.371108 2.449749 4.857957 5.827526 20 C 4.737435 4.794608 2.440109 4.672708 6.149508 21 C 4.802134 2.524087 3.400263 5.990818 5.397271 22 C 3.912929 4.498530 6.152192 4.781125 2.437328 23 C 5.073058 5.064649 2.795420 5.185915 6.520196 24 C 4.923490 5.515697 6.979271 5.317863 3.577563 25 C 5.569880 3.465022 4.005209 6.469110 6.135247 26 C 6.153289 6.670627 8.285573 6.582131 4.722025 27 C 5.198006 5.745761 6.965583 5.365575 4.114056 28 C 7.343008 7.795075 9.378918 7.654637 5.969857 29 C 6.559493 7.016927 8.230517 6.632107 5.499619 30 C 7.520446 7.948882 9.357792 7.679276 6.297676 31 C 8.893685 9.270858 10.651322 8.982587 7.708061 32 H 1.094943 2.808872 2.635788 2.155657 2.114344 33 H 2.845347 1.092521 3.455366 4.185092 2.616021 34 H 2.744113 1.088833 2.862844 4.219193 3.069590 35 H 2.163082 4.183787 3.525521 1.090954 2.737777 36 H 2.169417 4.235992 2.689368 1.093209 3.441917 37 H 2.165307 4.704540 4.009234 1.093104 2.733727 38 H 3.224876 2.417070 2.704809 3.783061 3.728812 39 H 3.740371 3.883455 2.130568 3.605761 4.904381 40 H 5.163472 5.049763 3.426913 5.645021 6.478205 41 H 5.619885 5.707809 3.426485 5.375303 7.004570 42 H 4.966388 2.862708 3.708487 6.236879 5.562493 43 H 4.949857 5.359250 7.150879 5.830821 3.498381 44 H 6.419665 4.447757 4.797477 7.182891 6.978950 45 H 6.339478 6.861279 8.568469 6.881825 4.849361 46 H 4.542876 5.128085 6.104127 4.615705 3.705923 47 H 8.284962 8.708830 10.371828 8.626577 6.868445 48 H 7.024478 7.442531 8.469345 6.967987 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617247 6.750256 0.000000 19 C 1.385753 2.785997 7.980427 0.000000 20 C 2.761675 1.391914 8.094999 2.428281 0.000000 21 C 3.432320 4.094567 6.831643 4.141515 4.714134 22 C 6.644803 7.241533 1.373308 8.007154 8.521373 23 C 2.370474 2.387821 8.611745 1.388762 1.387874 24 C 7.876769 7.707766 1.467782 9.228675 9.083706 25 C 4.596062 4.086292 7.275150 5.192225 4.733925 26 C 9.103062 9.074946 2.508352 10.470032 10.447737 27 C 8.047205 7.457014 2.478025 9.345232 8.832408 28 C 10.288463 10.054763 3.777562 11.645413 11.437847 29 C 9.362977 8.615347 3.758023 10.640862 9.976587 30 C 10.408403 9.852888 4.267245 11.726582 11.228080 31 C 11.747742 11.061618 5.696013 13.049092 12.424024 32 H 2.754985 3.850944 4.315679 3.987149 4.823633 33 H 4.123098 4.469319 3.602908 5.447134 5.719573 34 H 2.910678 4.164653 4.700095 4.191887 5.160187 35 H 4.557873 3.809619 4.073107 5.580066 4.970312 36 H 3.372649 2.980610 5.339638 4.158634 3.833388 37 H 4.559698 4.612214 4.325587 5.527762 5.568815 38 H 3.982629 2.870692 4.855472 5.030699 4.182829 39 H 3.354581 1.084370 6.522747 3.870307 2.149737 40 H 2.154375 3.869790 8.648144 1.083839 3.414482 41 H 3.846171 2.167109 8.856435 3.404107 1.084592 42 H 3.339105 4.593319 7.099188 3.973532 5.092463 43 H 7.563125 8.277420 2.219309 8.917094 9.545852 44 H 5.476978 4.611508 7.992461 5.952136 5.145474 45 H 9.243338 9.483332 2.740963 10.615398 10.832434 46 H 7.267007 6.483056 2.664675 8.519121 7.846914 47 H 11.230630 11.092495 4.655794 12.597260 12.474840 48 H 9.689582 8.684139 4.627760 10.909140 10.008232 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711966 8.831860 0.000000 24 C 7.848317 2.536775 9.743037 0.000000 25 C 2.089063 7.647793 5.229464 7.992317 0.000000 26 C 8.946563 3.031418 11.056969 1.403410 9.163729 27 C 7.965726 3.767659 9.666305 1.403454 7.754074 28 C 9.990852 4.412905 12.145577 2.424965 9.995755 29 C 9.119704 4.950958 10.888603 2.425606 8.716042 30 C 10.071860 5.213363 12.072621 2.799709 9.794950 31 C 11.305824 6.618459 13.331956 4.228504 10.878975 32 H 4.796203 4.234453 4.852527 5.688889 5.923578 33 H 3.248851 3.772376 6.102529 4.616663 3.889300 34 H 2.646585 4.486201 5.144011 5.965818 4.132301 35 H 6.302737 4.869324 5.724866 4.861593 6.450933 36 H 5.962220 5.803418 4.326584 6.374373 6.414122 37 H 6.875470 4.698992 5.950066 5.372886 7.496432 38 H 3.673160 5.579498 5.078980 5.530259 3.132637 39 H 4.561139 7.205043 3.375561 7.307931 4.113715 40 H 4.629041 8.526000 2.163883 9.961447 5.923955 41 H 5.526758 9.388210 2.146381 9.745325 5.213056 42 H 1.080778 6.913479 4.802210 8.234314 3.148977 43 H 7.577644 1.081162 9.804331 2.946043 8.441348 44 H 3.134279 8.478449 5.777711 8.572915 1.081169 45 H 9.129499 2.740633 11.320890 2.164255 9.571363 46 H 7.305176 4.027150 8.744171 2.147715 6.983969 47 H 10.875541 5.078815 13.146351 3.409894 10.939879 48 H 9.419308 5.892388 11.023274 3.410796 8.785761 26 27 28 29 30 26 C 0.000000 27 C 2.417791 0.000000 28 C 1.385762 2.792095 0.000000 29 C 2.792562 1.386355 2.430294 0.000000 30 C 2.411941 2.411483 1.403206 1.402294 0.000000 31 C 3.717465 3.717897 2.451767 2.452012 1.428795 32 H 6.810995 6.132636 8.076685 7.510990 8.385691 33 H 5.720924 4.889011 6.811682 6.127250 6.989020 34 H 7.010728 6.408339 8.228688 7.720354 8.544452 35 H 6.184010 4.658942 7.121751 5.839357 6.976828 36 H 7.659760 6.338683 8.713652 7.572385 8.678467 37 H 6.511603 5.577382 7.608561 6.821756 7.746792 38 H 6.870123 5.151736 7.714762 6.226240 7.437593 39 H 8.702321 6.877769 9.572979 7.942199 9.238175 40 H 11.146273 10.185101 12.371046 11.508733 12.540372 41 H 11.132325 9.362284 12.046857 10.424727 11.728042 42 H 9.267799 8.512795 10.394345 9.724984 10.604878 43 H 2.929424 4.310463 4.261217 5.311811 5.293567 44 H 9.746934 8.184213 10.470569 9.027379 10.143581 45 H 1.085375 3.406662 2.133878 3.877802 3.390565 46 H 3.396093 1.084772 3.876764 2.149840 3.399585 47 H 2.149704 3.877314 1.085250 3.412297 2.159359 48 H 3.877886 2.150706 3.412396 1.085346 2.158389 31 32 33 34 35 31 C 0.000000 32 H 9.784558 0.000000 33 H 8.303023 3.305237 0.000000 34 H 9.906835 2.580026 1.778745 0.000000 35 H 8.216392 3.061733 4.281737 4.724152 0.000000 36 H 9.953434 2.502551 4.741058 4.523057 1.775828 37 H 9.053135 2.485109 4.904434 4.855806 1.774380 38 H 8.601795 4.033102 2.562104 3.473256 3.482387 39 H 10.377854 4.302722 4.507424 4.623768 3.485620 40 H 13.889843 4.520827 6.126334 4.664898 6.461731 41 H 12.858318 5.801008 6.571349 6.164159 5.526254 42 H 11.886856 4.723863 3.643568 2.545267 6.709041 43 H 6.627853 5.173370 4.588827 5.251871 5.931969 44 H 11.133019 6.856866 4.778911 5.183881 7.047021 45 H 4.583460 6.843936 5.938090 7.036868 6.643052 46 H 4.598776 5.559554 4.386926 5.894221 3.816565 47 H 2.672892 8.958302 7.709156 9.076287 8.137556 48 H 2.673324 8.039373 6.611224 8.245274 6.065304 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978998 4.819331 0.000000 39 H 3.120491 4.662463 2.400313 0.000000 40 H 4.973858 6.189569 6.007280 4.954068 0.000000 41 H 4.497838 6.267734 4.736852 2.502196 4.302633 42 H 6.196203 7.014472 4.497954 5.229213 4.224032 43 H 6.849688 5.676312 6.556625 8.260013 9.370417 44 H 7.089908 8.242515 3.651746 4.471510 6.714901 45 H 7.968624 6.711988 7.407831 9.222129 11.204161 46 H 5.511595 4.978316 4.227400 5.849111 9.409719 47 H 9.698684 8.516844 8.751606 10.635850 13.286605 48 H 7.819970 7.242270 6.308378 7.905668 11.833577 41 42 43 44 45 41 H 0.000000 42 H 5.994560 0.000000 43 H 10.431091 7.577777 0.000000 44 H 5.419074 4.165960 9.274555 0.000000 45 H 11.589078 9.329960 2.284395 10.236907 0.000000 46 H 8.332367 7.915150 4.775611 7.385693 4.298247 47 H 13.104335 11.234418 4.719100 11.423793 2.460388 48 H 10.350127 10.114129 6.331444 8.976343 4.963094 46 47 48 46 H 0.000000 47 H 4.962000 0.000000 48 H 2.485887 4.306577 0.000000 Symmetry turned off 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 0.0628954 0.0602394 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8203452421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7660585959 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000002 0.000002 0.000005 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 565. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2811 2470. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 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 0.000001557 -0.000003633 -0.000001161 2 9 0.000000725 -0.000001066 0.000001451 3 9 0.000002794 0.000001159 0.000003209 4 8 -0.000001965 0.000000583 0.000002667 5 7 0.000005381 -0.000002955 0.000000644 6 7 0.000001597 -0.000001323 -0.000003423 7 7 -0.000000770 -0.000000420 0.000001907 8 7 -0.000003293 -0.000003413 0.000002611 9 7 0.000001387 0.000001735 -0.000003707 10 6 0.000002429 0.000001496 -0.000002318 11 6 -0.000001225 -0.000001314 0.000000832 12 6 -0.000002125 0.000000185 0.000001798 13 6 0.000000632 0.000000182 0.000002372 14 6 0.000000117 0.000000422 -0.000002401 15 6 -0.000001222 0.000001223 0.000000793 16 6 -0.000002448 -0.000000217 -0.000000349 17 6 -0.000001669 0.000000767 0.000000292 18 6 -0.000000805 -0.000002309 -0.000002113 19 6 0.000004327 -0.000000141 0.000004761 20 6 0.000001128 0.000001856 0.000001833 21 6 -0.000002026 0.000003722 0.000003512 22 6 0.000001006 0.000000987 -0.000001332 23 6 -0.000006164 0.000000488 -0.000001268 24 6 0.000000946 -0.000000040 -0.000000553 25 6 0.000001688 0.000002184 0.000005213 26 6 0.000000623 -0.000001443 -0.000000871 27 6 0.000000303 0.000001173 -0.000004257 28 6 0.000001828 -0.000000835 -0.000000818 29 6 -0.000002028 0.000000894 -0.000002756 30 6 0.000000181 0.000000884 -0.000003216 31 6 -0.000003801 -0.000001052 -0.000000584 32 1 0.000000982 -0.000000773 -0.000001658 33 1 0.000000238 -0.000000892 0.000000401 34 1 0.000001757 -0.000000459 0.000001272 35 1 -0.000000547 0.000000715 -0.000001385 36 1 -0.000000178 0.000001072 -0.000000318 37 1 -0.000000499 0.000000751 -0.000001200 38 1 -0.000001041 -0.000000122 0.000000879 39 1 -0.000000900 0.000001512 0.000000871 40 1 -0.000000571 -0.000000481 0.000001131 41 1 -0.000001415 0.000001798 0.000001477 42 1 0.000002056 -0.000001222 0.000002397 43 1 0.000000906 -0.000002026 -0.000001511 44 1 0.000000014 0.000000297 0.000003373 45 1 0.000000892 -0.000000986 -0.000003213 46 1 -0.000000278 0.000000597 -0.000000619 47 1 0.000000351 -0.000000807 -0.000003061 48 1 -0.000000876 0.000001249 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006164 RMS 0.000001927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003515 RMS 0.000000725 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -8.68D-10 DEPred=-9.73D-10 R= 8.91D-01 Trust test= 8.91D-01 RLast= 4.58D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00117 0.00288 0.00376 0.00586 0.00683 Eigenvalues --- 0.00892 0.01024 0.01248 0.01376 0.01515 Eigenvalues --- 0.01811 0.01849 0.01866 0.02047 0.02059 Eigenvalues --- 0.02115 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02178 0.02180 0.02197 0.02200 0.02201 Eigenvalues --- 0.02223 0.02236 0.02244 0.02252 0.02264 Eigenvalues --- 0.02430 0.02480 0.02511 0.02762 0.03944 Eigenvalues --- 0.04497 0.04900 0.05238 0.05573 0.05625 Eigenvalues --- 0.05659 0.05699 0.05936 0.06616 0.06712 Eigenvalues --- 0.07406 0.07950 0.08486 0.09201 0.12804 Eigenvalues --- 0.14899 0.15711 0.15934 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16016 Eigenvalues --- 0.16060 0.16126 0.16381 0.16528 0.17010 Eigenvalues --- 0.17500 0.19334 0.20543 0.21987 0.22250 Eigenvalues --- 0.22675 0.22752 0.23458 0.23900 0.24215 Eigenvalues --- 0.24498 0.24805 0.24857 0.24971 0.25009 Eigenvalues --- 0.25172 0.25274 0.25879 0.26188 0.27437 Eigenvalues --- 0.27764 0.28728 0.29502 0.30778 0.31766 Eigenvalues --- 0.32521 0.33067 0.34233 0.34359 0.34453 Eigenvalues --- 0.34475 0.34605 0.34687 0.34835 0.35341 Eigenvalues --- 0.35342 0.35399 0.35421 0.35486 0.35513 Eigenvalues --- 0.35571 0.35889 0.35918 0.36049 0.36180 Eigenvalues --- 0.36905 0.41275 0.41553 0.42278 0.42814 Eigenvalues --- 0.43576 0.44279 0.44962 0.45504 0.46126 Eigenvalues --- 0.46539 0.46774 0.47392 0.47497 0.48280 Eigenvalues --- 0.48347 0.48987 0.49291 0.49657 0.52071 Eigenvalues --- 0.52975 0.53787 0.56027 0.57165 0.60876 Eigenvalues --- 0.63354 0.65577 1.26815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.65266659D-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= 1.16641767D-03 Quartic linear search produced a step of -0.13871. Iteration 1 RMS(Cart)= 0.00007665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00001 -0.00001 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53653 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72973 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R10 2.45121 0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55770 0.00000 0.00000 -0.00000 0.00000 2.55770 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94158 R17 2.92857 0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05760 -0.00000 0.00000 -0.00000 -0.00000 2.05760 R24 2.63659 0.00000 -0.00000 0.00000 0.00000 2.63660 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06587 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62438 0.00000 -0.00000 0.00001 0.00001 2.62439 R35 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65214 0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05083 -0.00000 -0.00000 0.00000 -0.00000 2.05083 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26739 -0.00000 0.00000 -0.00001 -0.00001 2.26738 A6 1.95590 -0.00000 -0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79034 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90074 -0.00000 0.00000 -0.00000 -0.00000 1.90074 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92261 0.00000 0.00000 0.00001 0.00001 1.92261 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91609 0.00000 0.00000 -0.00000 -0.00000 1.91609 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 -0.00000 0.00001 0.00001 1.94574 A17 1.85766 -0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00001 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 -0.00000 1.88391 A21 1.91771 -0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89878 -0.00000 -0.00000 -0.00000 -0.00000 1.89878 A25 1.95496 0.00000 0.00000 0.00000 0.00000 1.95496 A26 1.90695 -0.00000 -0.00000 0.00000 0.00000 1.90695 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92217 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92302 -0.00000 0.00000 -0.00001 -0.00001 1.92302 A33 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00001 0.00001 2.12125 A38 2.17824 -0.00000 0.00000 -0.00001 -0.00001 2.17824 A39 2.08188 0.00000 -0.00000 -0.00000 -0.00000 2.08188 A40 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05718 -0.00000 0.00000 -0.00000 -0.00000 2.05718 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20688 A48 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11154 0.00000 -0.00000 0.00000 0.00000 2.11155 A50 2.12295 -0.00000 0.00000 -0.00001 -0.00001 2.12295 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14121 -0.00000 -0.00000 -0.00000 -0.00000 2.14121 A56 2.21489 0.00000 0.00000 -0.00000 -0.00000 2.21489 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10931 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25219 0.00000 -0.00000 0.00001 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 -0.00000 0.00000 0.00000 2.08536 A62 2.12898 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08227 -0.00000 -0.00000 -0.00000 -0.00000 2.08227 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00400 0.00000 -0.00000 0.00001 0.00001 2.00401 A67 2.12238 -0.00000 0.00000 -0.00001 -0.00001 2.12237 A68 2.15678 0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10804 -0.00000 -0.00000 -0.00000 -0.00000 2.10804 A70 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10179 0.00000 -0.00000 0.00000 0.00000 2.10179 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 -0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 -0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 0.00000 2.10244 A80 2.09146 0.00000 -0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14129 0.00000 -0.00000 0.00001 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00001 -0.00001 3.14115 D1 0.00516 0.00000 0.00001 0.00002 0.00003 0.00519 D2 -3.12499 0.00000 0.00001 -0.00001 0.00000 -3.12499 D3 -0.00445 -0.00000 -0.00001 -0.00002 -0.00003 -0.00447 D4 3.12582 -0.00000 -0.00001 0.00001 -0.00000 3.12582 D5 -2.85068 -0.00000 0.00000 -0.00005 -0.00004 -2.85072 D6 -0.76632 0.00000 0.00001 -0.00004 -0.00003 -0.76635 D7 1.34444 -0.00000 0.00000 -0.00005 -0.00004 1.34440 D8 3.00530 -0.00000 0.00001 -0.00005 -0.00004 3.00526 D9 0.01370 0.00000 0.00000 -0.00000 -0.00000 0.01370 D10 -1.01323 0.00000 -0.00000 0.00001 0.00001 -1.01322 D11 1.06573 -0.00000 -0.00000 0.00001 0.00001 1.06574 D12 3.13426 -0.00000 -0.00000 0.00001 0.00001 3.13427 D13 1.94376 -0.00000 0.00001 -0.00004 -0.00003 1.94373 D14 -2.26046 -0.00000 0.00001 -0.00004 -0.00004 -2.26050 D15 -0.19194 -0.00000 0.00001 -0.00004 -0.00003 -0.19197 D16 -0.02103 0.00000 0.00000 0.00002 0.00002 -0.02101 D17 3.12847 0.00000 -0.00000 0.00001 0.00001 3.12848 D18 -2.99280 0.00000 -0.00001 0.00007 0.00006 -2.99273 D19 0.15670 0.00000 -0.00001 0.00006 0.00005 0.15675 D20 -0.00429 -0.00000 -0.00001 -0.00002 -0.00002 -0.00432 D21 3.12542 -0.00000 -0.00000 0.00001 0.00001 3.12542 D22 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00234 -0.00000 -0.00001 -0.00001 -0.00002 -0.00236 D25 3.13203 0.00000 0.00000 0.00001 0.00001 3.13203 D26 0.01809 -0.00000 -0.00001 -0.00003 -0.00003 0.01805 D27 -3.13183 -0.00000 0.00000 -0.00002 -0.00002 -3.13184 D28 -0.00971 0.00000 0.00001 0.00002 0.00003 -0.00968 D29 3.13926 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 -0.00000 0.00001 0.00001 -0.93114 D31 1.22561 0.00000 -0.00000 0.00002 0.00001 1.22562 D32 -3.00741 0.00000 -0.00000 0.00002 0.00002 -3.00739 D33 -3.00153 0.00000 -0.00000 0.00001 0.00001 -3.00152 D34 -0.84478 -0.00000 -0.00000 0.00002 0.00001 -0.84476 D35 1.20540 0.00000 -0.00000 0.00002 0.00001 1.20541 D36 1.17422 -0.00000 -0.00000 0.00001 0.00001 1.17423 D37 -2.95221 -0.00000 -0.00000 0.00001 0.00001 -2.95220 D38 -0.90204 -0.00000 -0.00000 0.00001 0.00001 -0.90203 D39 1.23882 -0.00000 -0.00000 0.00002 0.00002 1.23884 D40 -0.84215 -0.00000 -0.00000 0.00002 0.00002 -0.84213 D41 -2.95206 -0.00000 -0.00000 0.00002 0.00002 -2.95204 D42 -2.98735 0.00000 -0.00000 0.00003 0.00003 -2.98732 D43 1.21487 0.00000 -0.00000 0.00003 0.00003 1.21490 D44 -0.89504 0.00000 -0.00000 0.00002 0.00002 -0.89502 D45 -0.88425 0.00000 -0.00000 0.00003 0.00003 -0.88422 D46 -2.96522 0.00000 -0.00000 0.00003 0.00003 -2.96519 D47 1.20806 0.00000 -0.00000 0.00003 0.00003 1.20809 D48 -3.05338 0.00000 0.00000 0.00001 0.00001 -3.05336 D49 0.07807 0.00000 0.00000 0.00001 0.00001 0.07808 D50 1.15970 0.00000 0.00000 0.00001 0.00001 1.15971 D51 -1.99204 0.00000 0.00000 0.00001 0.00001 -1.99203 D52 -0.95170 -0.00000 0.00000 0.00000 0.00000 -0.95169 D53 2.17975 -0.00000 0.00000 -0.00000 0.00000 2.17975 D54 1.11597 0.00000 -0.00000 0.00002 0.00002 1.11598 D55 -0.98226 0.00000 -0.00000 0.00001 0.00001 -0.98224 D56 -3.07521 0.00000 -0.00000 0.00002 0.00002 -3.07519 D57 -1.05222 -0.00000 0.00000 0.00001 0.00001 -1.05221 D58 3.13274 -0.00000 0.00000 0.00001 0.00001 3.13275 D59 1.03979 -0.00000 0.00000 0.00001 0.00001 1.03980 D60 -3.12132 0.00000 -0.00000 0.00002 0.00002 -3.12131 D61 1.06364 -0.00000 -0.00000 0.00002 0.00001 1.06365 D62 -1.02932 0.00000 -0.00000 0.00002 0.00002 -1.02930 D63 1.88138 0.00000 0.00000 -0.00001 -0.00001 1.88137 D64 -1.24743 -0.00000 -0.00000 -0.00004 -0.00005 -1.24748 D65 -2.23657 0.00000 -0.00000 -0.00001 -0.00001 -2.23657 D66 0.91780 -0.00000 -0.00000 -0.00004 -0.00004 0.91776 D67 -0.15285 -0.00000 0.00000 -0.00002 -0.00002 -0.15287 D68 3.00151 -0.00000 -0.00000 -0.00005 -0.00005 3.00146 D69 -0.00614 0.00000 0.00000 -0.00000 -0.00000 -0.00614 D70 3.12726 0.00000 0.00000 -0.00000 -0.00000 3.12726 D71 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12954 0.00000 -0.00000 0.00000 0.00000 -3.12954 D74 0.01876 -0.00000 -0.00000 0.00000 0.00000 0.01876 D75 0.00251 0.00000 -0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 -0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 -0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D82 -3.14098 0.00000 -0.00000 0.00000 0.00000 -3.14098 D83 3.13566 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00313 0.00000 0.00001 0.00001 0.00002 0.00315 D86 -3.12593 -0.00000 0.00000 -0.00001 -0.00001 -3.12594 D87 3.13001 0.00000 0.00000 0.00002 0.00002 3.13002 D88 0.00094 -0.00000 -0.00000 -0.00001 -0.00001 0.00093 D89 -2.96449 -0.00000 0.00002 -0.00010 -0.00007 -2.96456 D90 0.17937 -0.00000 0.00002 -0.00010 -0.00007 0.17929 D91 0.19237 0.00000 0.00003 -0.00010 -0.00007 0.19230 D92 -2.94696 0.00000 0.00003 -0.00010 -0.00007 -2.94703 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 -0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13114 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02352 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13283 0.00000 -0.00000 0.00000 0.00000 3.13283 D106 -0.00522 0.00000 -0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 -0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 -0.00000 0.00001 0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 -0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14146 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000403 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-4.509808D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758234 -1.641899 2.626045 2 9 0 -3.561085 -1.002421 1.756607 3 9 0 -6.955692 -0.902694 -1.472292 4 8 0 -0.769962 0.268864 -1.209543 5 7 0 -2.130557 1.985601 0.759989 6 7 0 1.554242 -1.071643 0.258296 7 7 0 -1.849488 2.694962 -0.354583 8 7 0 -3.718332 3.485884 0.630213 9 7 0 8.607205 0.942646 -1.740213 10 6 0 -1.496284 -0.218728 -0.105533 11 6 0 -0.874478 -1.586319 0.302042 12 6 0 -1.374034 0.792738 1.062231 13 6 0 -2.971547 -0.418644 -0.465981 14 6 0 -0.802715 -2.539038 -0.892588 15 6 0 0.487224 -1.411497 0.912905 16 6 0 -3.933900 -0.794988 0.471514 17 6 0 -3.418665 -0.215449 -1.772585 18 6 0 2.653114 -0.967914 1.079334 19 6 0 -5.274823 -0.964025 0.165478 20 6 0 -4.754002 -0.374351 -2.131822 21 6 0 -3.251761 2.459188 1.323162 22 6 0 2.408399 -1.240114 2.402966 23 6 0 -5.662047 -0.746187 -1.150300 24 6 0 3.939720 -0.572674 0.493827 25 6 0 -2.830285 3.583205 -0.386549 26 6 0 5.137001 -0.648888 1.222023 27 6 0 3.977496 -0.103016 -0.828173 28 6 0 6.338985 -0.258784 0.653352 29 6 0 5.174279 0.288265 -1.408333 30 6 0 6.362720 0.213555 -0.667755 31 6 0 7.599803 0.615252 -1.259121 32 1 0 -1.534448 -2.011563 1.065263 33 1 0 -0.322318 1.061024 1.186804 34 1 0 -1.753681 0.384204 1.997392 35 1 0 -0.131628 -2.137560 -1.653271 36 1 0 -1.793652 -2.675264 -1.333711 37 1 0 -0.427049 -3.515044 -0.574525 38 1 0 -0.980823 1.219480 -1.284157 39 1 0 -2.686693 0.069139 -2.520305 40 1 0 -5.989023 -1.252725 0.927894 41 1 0 -5.091651 -0.214679 -3.150074 42 1 0 -3.676636 2.036447 2.222523 43 1 0 3.091402 -1.216162 3.240728 44 1 0 -2.896369 4.326344 -1.169047 45 1 0 5.135840 -1.027412 2.239253 46 1 0 3.050957 -0.047836 -1.389607 47 1 0 7.261703 -0.321981 1.221126 48 1 0 5.196899 0.653520 -2.430123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766268 4.686053 0.000000 4 O 4.549521 4.266682 6.301178 0.000000 5 N 4.998604 3.459471 6.050393 2.945754 0.000000 6 N 2.562237 5.330694 8.685761 3.058339 4.814165 7 N 5.873051 4.588827 6.345528 2.789675 1.350728 8 N 7.093458 4.630159 5.844711 4.735695 2.188314 9 N 9.346145 12.809306 15.674209 9.416308 11.074218 10 C 3.817039 2.888795 5.669301 1.408591 2.451632 11 C 2.840745 3.110394 6.371559 2.395311 3.813930 12 C 3.594376 2.913409 6.360284 2.408383 1.444507 13 C 4.996823 2.372393 4.137678 2.423330 2.826776 14 C 3.952493 4.121654 6.393185 2.825924 4.996653 15 C 1.749680 4.155476 7.832307 2.984780 4.291437 16 C 5.232149 1.354062 3.594608 3.737411 3.326701 17 C 6.231307 3.618674 3.615667 2.750854 3.594131 18 C 2.537151 6.251092 9.942042 4.299538 5.631052 19 C 6.550701 2.338816 2.347632 4.868724 4.352028 20 C 7.391124 4.115507 2.358297 4.139673 4.562281 21 C 5.881877 3.502327 5.730263 4.167906 1.341099 22 C 1.712962 6.009078 10.139905 5.042739 5.805750 23 C 7.502206 3.595804 1.342271 4.996632 4.856263 24 C 3.976361 7.618488 11.076305 5.078460 6.592714 25 C 7.018184 5.114211 6.190405 3.988371 2.087224 26 C 4.704354 8.721666 12.391811 6.453448 7.744121 27 C 4.966229 8.019989 10.981301 4.777248 6.647774 28 C 6.078594 9.989072 13.478925 7.367898 8.762522 29 C 6.285156 9.380261 12.188465 5.947596 7.806613 30 C 6.760332 10.287761 13.389301 7.153443 8.792858 31 C 8.185128 11.673770 14.635985 8.377077 10.031679 32 H 2.798050 2.367189 6.087583 3.310518 4.052883 33 H 3.247276 3.882279 7.411385 2.563276 2.075269 34 H 3.287859 2.290724 6.384022 3.356402 2.058561 35 H 4.398872 4.967593 6.937254 2.528882 5.178803 36 H 4.822824 3.933482 5.459658 3.119494 5.120620 37 H 3.893227 4.644312 7.088973 3.852116 5.911004 38 H 5.147960 4.565177 6.343349 0.976576 2.467258 39 H 6.424958 4.494972 4.501905 2.330631 3.839589 40 H 6.968547 2.577654 2.611104 5.841444 5.040110 41 H 8.343960 5.199874 2.600570 4.761982 5.375678 42 H 5.775910 3.076549 5.748253 4.832410 2.128838 43 H 2.450053 6.819375 11.102023 6.076212 6.608646 44 H 7.961079 6.115312 6.626682 4.581091 3.128374 45 H 4.437413 8.710343 12.648963 6.960821 8.004186 46 H 4.891122 7.384375 10.043438 3.838248 5.966885 47 H 6.783147 10.857369 14.481921 8.412187 9.682568 48 H 7.108834 9.847493 12.289211 6.102557 8.102028 6 7 8 9 10 6 N 0.000000 7 N 5.113543 0.000000 8 N 6.979213 2.255650 0.000000 9 N 7.602348 10.692661 12.806476 0.000000 10 C 3.188345 2.945568 4.382119 10.300557 0.000000 11 C 2.483040 4.439726 5.824297 10.023412 1.556619 12 C 3.563289 2.419065 3.596583 10.368283 1.549736 13 C 4.629659 3.311491 4.123672 11.727927 1.531760 14 C 3.005499 5.364695 6.864360 10.069120 2.546436 15 C 1.297128 4.891805 6.461497 8.860876 2.528679 16 C 5.499246 4.148128 4.289233 12.852643 2.570414 17 C 5.439425 3.597713 4.423020 12.081547 2.544527 18 C 1.375639 5.978813 7.786742 6.859394 4.379805 19 C 6.830543 5.039005 4.737123 14.141349 3.860863 20 C 6.781800 4.584262 4.858278 13.431667 3.839634 21 C 6.057918 2.199270 1.323621 12.341768 3.506294 22 C 2.314644 6.420164 7.938170 7.768884 4.752088 23 C 7.359680 5.197142 4.985848 14.380949 4.327046 24 C 2.448459 6.701655 8.668117 5.391897 5.480388 25 C 6.427092 1.323616 1.353478 11.816139 4.038963 26 C 3.734120 7.904306 9.790991 4.832198 6.778489 27 C 2.826803 6.481259 8.615849 4.833159 5.522488 28 C 4.869351 8.763084 10.731854 3.509617 7.872037 29 C 4.210899 7.499059 9.667418 3.510461 6.815479 30 C 5.062684 8.584627 10.678036 2.592191 7.890938 31 C 6.457320 9.717638 11.828368 1.163398 9.206796 32 H 3.327859 4.926114 5.931319 10.929372 2.141606 33 H 2.988625 2.716225 4.209827 9.397757 2.164739 34 H 4.010773 3.298571 3.917837 11.028576 2.202742 35 H 2.762684 5.290643 7.049955 9.266198 2.817747 36 H 4.039118 5.459042 6.746935 11.019634 2.762502 37 H 3.254122 6.374629 7.829235 10.141379 3.496987 38 H 3.748995 1.948264 4.036750 9.602859 1.929585 39 H 5.196877 3.505169 4.760691 11.354456 2.707594 40 H 7.575091 5.862144 5.262990 14.999611 4.724597 41 H 7.517930 5.176138 5.465413 13.819760 4.711254 42 H 6.393786 3.227010 2.153615 12.953472 3.906353 43 H 3.358370 7.255036 8.677355 7.739141 5.765344 44 H 7.140274 2.102550 2.149263 12.004493 4.873293 45 H 4.093164 8.329398 10.067533 5.636280 7.080753 46 H 2.450290 5.710392 7.898742 5.654721 4.728156 47 H 5.836450 9.726181 11.636587 3.489869 8.858500 48 H 4.844867 7.624101 9.842219 3.491383 7.138854 11 12 13 14 15 11 C 0.000000 12 C 2.547029 0.000000 13 C 2.520123 2.520898 0.000000 14 C 1.529694 3.904928 3.062989 0.000000 15 C 1.502648 2.888811 3.853592 2.488995 0.000000 16 C 3.164646 3.069648 1.395226 3.834946 4.485671 17 C 3.557561 3.637739 1.395857 3.607860 4.888594 18 C 3.664767 4.395237 5.858882 4.277810 2.217102 19 C 4.446226 4.371103 2.449747 4.857975 5.827526 20 C 4.737432 4.794607 2.440109 4.672712 6.149510 21 C 4.802112 2.524084 3.400216 5.990796 5.397269 22 C 3.912930 4.498539 6.152193 4.781122 2.437328 23 C 5.073059 5.064647 2.795419 5.185928 6.520198 24 C 4.923491 5.515742 6.979295 5.317840 3.577566 25 C 5.569857 3.465016 4.005129 6.469079 6.135266 26 C 6.153294 6.670636 8.285585 6.582132 4.722029 27 C 5.198003 5.745857 6.965630 5.365517 4.114058 28 C 7.343012 7.795097 9.378937 7.654630 5.969860 29 C 6.559491 7.017021 8.230567 6.632050 5.499620 30 C 7.520445 7.948941 9.357827 7.679243 6.297677 31 C 8.893683 9.270918 10.651359 8.982550 7.708061 32 H 1.094942 2.808887 2.635783 2.155654 2.114343 33 H 2.845367 1.092520 3.455362 4.185105 2.616054 34 H 2.744115 1.088833 2.862860 4.219202 3.069577 35 H 2.163086 4.183799 3.525545 1.090954 2.737773 36 H 2.169416 4.235995 2.689372 1.093208 3.441916 37 H 2.165304 4.704545 4.009232 1.093104 2.733726 38 H 3.224879 2.417077 2.704782 3.783056 3.728844 39 H 3.740361 3.883456 2.130568 3.605749 4.904381 40 H 5.163482 5.049762 3.426914 5.645047 6.478210 41 H 5.619880 5.707810 3.426486 5.375302 7.004571 42 H 4.966364 2.862703 3.708460 6.236859 5.562477 43 H 4.949859 5.359257 7.150879 5.830819 3.498380 44 H 6.419636 4.447750 4.797381 7.182848 6.978971 45 H 6.339487 6.861252 8.568466 6.881851 4.849366 46 H 4.542868 5.128218 6.104190 4.615615 3.705922 47 H 8.284969 8.708834 10.371840 8.626584 6.868450 48 H 7.024473 7.442652 8.469409 6.967913 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374303 0.000000 18 C 6.617258 6.750269 0.000000 19 C 1.385751 2.785997 7.980434 0.000000 20 C 2.761677 1.391915 8.095011 2.428283 0.000000 21 C 3.432241 4.094531 6.831693 4.141424 4.714083 22 C 6.644803 7.241535 1.373309 8.007151 8.521375 23 C 2.370476 2.387821 8.611755 1.388765 1.387874 24 C 7.876789 7.707792 1.467784 9.228692 9.083730 25 C 4.595956 4.086204 7.275243 5.192090 4.733805 26 C 9.103068 9.074963 2.508353 10.470037 10.447755 27 C 8.047248 7.457061 2.478028 9.345271 8.832450 28 C 10.288477 10.054789 3.777562 11.645425 11.437872 29 C 9.363023 8.615398 3.758025 10.640904 9.976636 30 C 10.408433 9.852927 4.267244 11.726609 11.228118 31 C 11.747774 11.061661 5.696010 13.049122 12.424066 32 H 2.754989 3.850932 4.315677 3.987148 4.823623 33 H 4.123099 4.469310 3.602962 5.447130 5.719563 34 H 2.910696 4.164670 4.700095 4.191905 5.160207 35 H 4.557904 3.809640 4.073081 5.580097 4.970338 36 H 3.372675 2.980598 5.339621 4.158660 3.833386 37 H 4.559705 4.612205 4.325566 5.527767 5.568810 38 H 3.982603 2.870654 4.855541 5.030663 4.182788 39 H 3.354582 1.084370 6.522761 3.870307 2.149737 40 H 2.154376 3.869790 8.648155 1.083839 3.414481 41 H 3.846174 2.167109 8.856447 3.404110 1.084593 42 H 3.339048 4.593307 7.099212 3.973470 5.092444 43 H 7.563121 8.277421 2.219312 8.917087 9.545852 44 H 5.476856 4.611393 7.992568 5.951976 5.145316 45 H 9.243328 9.483337 2.740964 10.615388 10.832440 46 H 7.267065 6.483114 2.664676 8.519173 7.846966 47 H 11.230635 11.092515 4.655795 12.597265 12.474861 48 H 9.689642 8.684204 4.627762 10.909196 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847498 0.000000 23 C 4.711891 8.831861 0.000000 24 C 7.848400 2.536775 9.743058 0.000000 25 C 2.089059 7.647850 5.229324 7.992456 0.000000 26 C 8.946602 3.031409 11.056981 1.403410 9.163829 27 C 7.965883 3.767667 9.666345 1.403456 7.754298 28 C 9.990918 4.412897 12.145596 2.424964 9.995889 29 C 9.119875 4.950963 10.888647 2.425606 8.716290 30 C 10.071984 5.213361 12.072654 2.799707 9.795150 31 C 11.305960 6.618455 13.331993 4.228500 10.879194 32 H 4.796174 4.234457 4.852522 5.688888 5.923544 33 H 3.248860 3.772414 6.102522 4.616726 3.889310 34 H 2.646580 4.486180 5.144033 5.965830 4.132294 35 H 6.302736 4.869312 5.724896 4.861560 6.450929 36 H 5.962185 5.803416 4.326599 6.374349 6.414059 37 H 6.875439 4.698992 5.950067 5.372857 7.496400 38 H 3.673166 5.579543 5.078939 5.530351 3.132635 39 H 4.561126 7.205046 3.375560 7.307958 4.113659 40 H 4.628945 8.526001 2.163882 9.961467 5.923817 41 H 5.526717 9.388212 2.146381 9.745350 5.212943 42 H 1.080777 6.913470 4.802170 8.234366 3.148972 43 H 7.577663 1.081162 9.804329 2.946045 8.441412 44 H 3.134275 8.478519 5.777534 8.573076 1.081169 45 H 9.129483 2.740616 11.320889 2.164256 9.571404 46 H 7.305378 4.027160 8.744221 2.147715 6.984239 47 H 10.875580 5.078806 13.146365 3.409894 10.939987 48 H 9.419524 5.892395 11.023331 3.410797 8.786064 26 27 28 29 30 26 C 0.000000 27 C 2.417794 0.000000 28 C 1.385761 2.792098 0.000000 29 C 2.792565 1.386354 2.430298 0.000000 30 C 2.411941 2.411481 1.403208 1.402294 0.000000 31 C 3.717462 3.717894 2.451766 2.452010 1.428793 32 H 6.810997 6.132632 8.076686 7.510985 8.385688 33 H 5.720945 4.889124 6.811713 6.127355 6.989087 34 H 7.010704 6.408400 8.228676 7.720414 8.544477 35 H 6.184004 4.658869 7.121737 5.839287 6.976786 36 H 7.659760 6.338626 8.713644 7.572327 8.678432 37 H 6.511612 5.577301 7.608557 6.821677 7.746748 38 H 6.870190 5.151878 7.714843 6.226385 7.437705 39 H 8.702342 6.877817 9.573009 7.942252 9.238217 40 H 11.146279 10.185142 12.371058 11.508776 12.540400 41 H 11.132345 9.362325 12.046886 10.424776 11.728082 42 H 9.267806 8.512919 10.394376 9.725120 10.604967 43 H 2.929410 4.310476 4.261207 5.311821 5.293567 44 H 9.747060 8.184464 10.470736 9.027663 10.143818 45 H 1.085375 3.406665 2.133876 3.877805 3.390565 46 H 3.396095 1.084772 3.876766 2.149840 3.399584 47 H 2.149704 3.877316 1.085250 3.412300 2.159361 48 H 3.877889 2.150705 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784552 0.000000 33 H 8.303089 3.305272 0.000000 34 H 9.906862 2.580044 1.778745 0.000000 35 H 8.216347 3.061732 4.281744 4.724160 0.000000 36 H 9.953395 2.502551 4.741062 4.523072 1.775829 37 H 9.053087 2.485094 4.904452 4.855805 1.774381 38 H 8.601911 4.033102 2.562106 3.473263 3.482398 39 H 10.377901 4.302707 4.507411 4.623782 3.485631 40 H 13.889873 4.520835 6.126337 4.664921 6.461766 41 H 12.858364 5.800997 6.571337 6.164180 5.526276 42 H 11.886957 4.723834 3.643571 2.545260 6.709039 43 H 6.627850 5.173374 4.588863 5.251846 5.931957 44 H 11.133281 6.856824 4.778921 5.183873 7.047009 45 H 4.583458 6.843942 5.938073 7.036807 6.643071 46 H 4.598773 5.559546 4.387078 5.894316 3.816453 47 H 2.672891 8.958305 7.709167 9.076256 8.137556 48 H 2.673323 8.039367 6.611352 8.245360 6.065214 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978967 4.819332 0.000000 39 H 3.120461 4.662448 2.400278 0.000000 40 H 4.973893 6.189580 6.007249 4.954068 0.000000 41 H 4.497828 6.267725 4.736810 2.502197 4.302632 42 H 6.196180 7.014439 4.497960 5.229216 4.223961 43 H 6.849688 5.676312 6.556672 8.260016 9.370414 44 H 7.089825 8.242474 3.651735 4.471427 6.714737 45 H 7.968648 6.712034 7.407868 9.222138 11.204151 46 H 5.511510 4.978194 4.227583 5.849169 9.409772 47 H 9.698689 8.516861 8.751673 10.635875 13.286610 48 H 7.819893 7.242166 6.308549 7.905735 11.833634 41 42 43 44 45 41 H 0.000000 42 H 5.994551 0.000000 43 H 10.431092 7.577767 0.000000 44 H 5.418914 4.165956 9.274636 0.000000 45 H 11.589088 9.329912 2.284361 10.236972 0.000000 46 H 8.332416 7.915317 4.775628 7.385986 4.298248 47 H 13.104360 11.234422 4.719084 11.423934 2.460387 48 H 10.350187 10.114308 6.331459 8.976688 4.963097 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485888 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865599 0.0628946 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8205573693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7662704507 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000004 0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3481 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3110. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001117 -0.000001164 0.000000123 2 9 0.000001051 -0.000001043 0.000001727 3 9 0.000001784 0.000001194 0.000002776 4 8 -0.000000686 0.000000662 0.000002348 5 7 0.000004240 -0.000001620 0.000002761 6 7 0.000000001 0.000000042 -0.000002226 7 7 -0.000002101 0.000000760 0.000003450 8 7 0.000001143 -0.000000133 0.000004451 9 7 0.000000541 0.000001205 -0.000003177 10 6 0.000001204 0.000001583 -0.000002397 11 6 -0.000000328 -0.000001885 0.000000954 12 6 -0.000001035 -0.000000564 0.000001951 13 6 -0.000000202 -0.000000647 0.000003120 14 6 -0.000000135 0.000001351 -0.000001539 15 6 0.000000096 -0.000000835 -0.000002276 16 6 -0.000000945 0.000000157 -0.000001366 17 6 -0.000001495 0.000000788 0.000000451 18 6 0.000000816 -0.000000942 -0.000001508 19 6 0.000001882 -0.000000074 0.000002689 20 6 0.000000819 0.000001776 0.000001682 21 6 -0.000002711 -0.000000048 0.000001691 22 6 0.000000608 -0.000001180 -0.000002104 23 6 -0.000004486 0.000000050 0.000000920 24 6 0.000000012 0.000000099 -0.000001388 25 6 -0.000000014 0.000001059 0.000000778 26 6 -0.000000105 -0.000001293 -0.000001690 27 6 0.000000062 0.000000432 -0.000001822 28 6 0.000001663 -0.000000171 -0.000002563 29 6 -0.000001254 0.000000944 -0.000002524 30 6 -0.000000117 0.000000167 -0.000001941 31 6 -0.000001993 0.000000012 -0.000001736 32 1 0.000000440 -0.000000418 -0.000001166 33 1 0.000000696 -0.000001058 0.000000588 34 1 0.000001695 -0.000000759 0.000001383 35 1 -0.000000635 0.000000751 -0.000001304 36 1 -0.000000497 0.000000953 -0.000000622 37 1 -0.000000302 0.000000417 -0.000001435 38 1 -0.000000594 0.000000000 0.000000976 39 1 -0.000001105 0.000001421 0.000000864 40 1 -0.000000116 -0.000000408 0.000001248 41 1 -0.000001302 0.000001795 0.000001745 42 1 0.000001680 -0.000001863 0.000002524 43 1 0.000000879 -0.000002073 -0.000001663 44 1 -0.000000204 0.000000763 0.000003578 45 1 0.000000932 -0.000001215 -0.000002926 46 1 -0.000000619 0.000000608 -0.000000873 47 1 0.000000337 -0.000000793 -0.000003159 48 1 -0.000000716 0.000001197 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004486 RMS 0.000001550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002442 RMS 0.000000433 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -4.98D-10 DEPred=-4.51D-10 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.46D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00284 0.00372 0.00576 0.00593 Eigenvalues --- 0.00813 0.01037 0.01273 0.01398 0.01516 Eigenvalues --- 0.01811 0.01849 0.01864 0.02047 0.02060 Eigenvalues --- 0.02114 0.02122 0.02129 0.02165 0.02168 Eigenvalues --- 0.02173 0.02182 0.02197 0.02200 0.02201 Eigenvalues --- 0.02223 0.02238 0.02244 0.02252 0.02265 Eigenvalues --- 0.02432 0.02488 0.02524 0.02777 0.04062 Eigenvalues --- 0.04831 0.05095 0.05310 0.05618 0.05638 Eigenvalues --- 0.05686 0.05701 0.06050 0.06594 0.06707 Eigenvalues --- 0.07824 0.07981 0.08510 0.09205 0.12764 Eigenvalues --- 0.14882 0.15770 0.15939 0.15952 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16039 0.16114 0.16270 0.16383 0.17237 Eigenvalues --- 0.17360 0.19375 0.20565 0.22008 0.22357 Eigenvalues --- 0.22714 0.23125 0.23370 0.23930 0.24076 Eigenvalues --- 0.24438 0.24651 0.24847 0.24992 0.25003 Eigenvalues --- 0.25178 0.25284 0.25874 0.26229 0.27419 Eigenvalues --- 0.27796 0.28968 0.29594 0.31012 0.32081 Eigenvalues --- 0.32500 0.33328 0.34241 0.34274 0.34453 Eigenvalues --- 0.34475 0.34588 0.34709 0.34852 0.35341 Eigenvalues --- 0.35343 0.35389 0.35419 0.35478 0.35527 Eigenvalues --- 0.35574 0.35889 0.35913 0.36052 0.36278 Eigenvalues --- 0.36893 0.41194 0.41551 0.42285 0.42827 Eigenvalues --- 0.43235 0.44240 0.44862 0.45418 0.46312 Eigenvalues --- 0.46518 0.46888 0.47397 0.47471 0.47703 Eigenvalues --- 0.48443 0.49187 0.49241 0.50304 0.52062 Eigenvalues --- 0.52994 0.53949 0.55754 0.56360 0.60817 Eigenvalues --- 0.64026 0.64926 1.26196 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.61711274D-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= 1.38964821D-03 Quartic linear search produced a step of -0.02119. Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 -0.00000 0.00000 0.00000 2.53431 R10 2.45122 0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55770 0.00000 -0.00000 0.00000 0.00000 2.55770 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94158 0.00000 0.00000 0.00000 0.00000 2.94158 R17 2.92858 0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05760 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63660 -0.00000 -0.00000 0.00000 0.00000 2.63660 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05083 -0.00000 0.00000 -0.00000 -0.00000 2.05083 R49 2.64995 0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86032 A3 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00001 -0.00001 1.91243 A5 2.26738 0.00000 0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90074 -0.00000 0.00000 -0.00000 -0.00000 1.90074 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92261 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91609 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94574 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88391 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91771 A22 1.90206 0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89878 -0.00000 0.00000 -0.00001 -0.00001 1.89877 A25 1.95496 0.00000 -0.00000 0.00001 0.00001 1.95497 A26 1.90695 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92302 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89407 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17823 A39 2.08188 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05718 0.00000 0.00000 0.00000 0.00000 2.05718 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 -0.00000 0.00000 0.00000 2.11155 A50 2.12295 -0.00000 0.00000 -0.00001 -0.00001 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 -0.00000 0.00000 0.00000 1.92705 A55 2.14121 -0.00000 0.00000 -0.00001 -0.00001 2.14120 A56 2.21489 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 -0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 -0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08227 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 0.00000 0.00000 2.07599 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10804 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 -0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10179 0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 -0.00000 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-3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.686108D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641825 2.626057 2 9 0 -3.561096 -1.002383 1.756615 3 9 0 -6.955679 -0.902730 -1.472309 4 8 0 -0.769960 0.268882 -1.209532 5 7 0 -2.130571 1.985610 0.760006 6 7 0 1.554248 -1.071644 0.258291 7 7 0 -1.849515 2.694983 -0.354563 8 7 0 -3.718386 3.485853 0.630218 9 7 0 8.607227 0.942589 -1.740217 10 6 0 -1.496283 -0.218714 -0.105526 11 6 0 -0.874474 -1.586304 0.302045 12 6 0 -1.374034 0.792754 1.062241 13 6 0 -2.971544 -0.418640 -0.465978 14 6 0 -0.802702 -2.539017 -0.892589 15 6 0 0.487227 -1.411476 0.912908 16 6 0 -3.933903 -0.794973 0.471516 17 6 0 -3.418655 -0.215470 -1.772589 18 6 0 2.653117 -0.967897 1.079332 19 6 0 -5.274821 -0.964024 0.165474 20 6 0 -4.753988 -0.374383 -2.131833 21 6 0 -3.251799 2.459162 1.323163 22 6 0 2.408395 -1.240052 2.402971 23 6 0 -5.662040 -0.746209 -1.150312 24 6 0 3.939728 -0.572673 0.493823 25 6 0 -2.830334 3.583201 -0.386536 26 6 0 5.137015 -0.648949 1.222004 27 6 0 3.977501 -0.102974 -0.828163 28 6 0 6.339004 -0.258859 0.653332 29 6 0 5.174287 0.288293 -1.408324 30 6 0 6.362734 0.213525 -0.667760 31 6 0 7.599821 0.615206 -1.259126 32 1 0 -1.534443 -2.011554 1.065262 33 1 0 -0.322320 1.061049 1.186800 34 1 0 -1.753662 0.384218 1.997408 35 1 0 -0.131608 -2.137539 -1.653266 36 1 0 -1.793637 -2.675237 -1.333718 37 1 0 -0.427043 -3.515024 -0.574524 38 1 0 -0.980839 1.219493 -1.284155 39 1 0 -2.686680 0.069109 -2.520310 40 1 0 -5.989029 -1.252714 0.927887 41 1 0 -5.091632 -0.214731 -3.150091 42 1 0 -3.676668 2.036404 2.222519 43 1 0 3.091394 -1.216072 3.240736 44 1 0 -2.896426 4.326343 -1.169031 45 1 0 5.135854 -1.027514 2.239217 46 1 0 3.050955 -0.047752 -1.389583 47 1 0 7.261727 -0.322104 1.221089 48 1 0 5.196906 0.653581 -2.430102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766256 4.686051 0.000000 4 O 4.549495 4.266683 6.301178 0.000000 5 N 4.998560 3.459442 6.050405 2.945759 0.000000 6 N 2.562239 5.330714 8.685757 3.058342 4.814188 7 N 5.873017 4.588802 6.345535 2.789691 1.350728 8 N 7.093415 4.630094 5.844685 4.735694 2.188317 9 N 9.346140 12.809326 15.674215 9.416323 11.074263 10 C 3.817016 2.888799 5.669302 1.408589 2.451634 11 C 2.840745 3.110414 6.371551 2.395309 3.813932 12 C 3.594335 2.913402 6.360296 2.408381 1.444506 13 C 4.996806 2.372393 4.137678 2.423330 2.826780 14 C 3.952509 4.121682 6.393171 2.825919 4.996654 15 C 1.749681 4.155492 7.832301 2.984773 4.291437 16 C 5.232142 1.354062 3.594606 3.737411 3.326692 17 C 6.231287 3.618675 3.615665 2.750857 3.594155 18 C 2.537152 6.251107 9.942036 4.299532 5.631060 19 C 6.550693 2.338816 2.347631 4.868724 4.352025 20 C 7.391107 4.115508 2.358297 4.139675 4.562304 21 C 5.881833 3.502262 5.730245 4.167901 1.341101 22 C 1.712962 6.009084 10.139895 5.042718 5.805725 23 C 7.502196 3.595805 1.342268 4.996635 4.856276 24 C 3.976361 7.618507 11.076304 5.078463 6.592737 25 C 7.018148 5.114166 6.190391 3.988380 2.087228 26 C 4.704353 8.721689 12.391811 6.453459 7.744168 27 C 4.966227 8.020003 10.981300 4.777248 6.647781 28 C 6.078593 9.989096 13.478929 7.367913 8.762575 29 C 6.285154 9.380277 12.188466 5.947602 7.806631 30 C 6.760328 10.287780 13.389303 7.153454 8.792896 31 C 8.185123 11.673790 14.635989 8.377090 10.031721 32 H 2.798057 2.367217 6.087574 3.310515 4.052884 33 H 3.247241 3.882282 7.411393 2.563263 2.075268 34 H 3.287803 2.290734 6.384054 3.356401 2.058563 35 H 4.398880 4.967621 6.937251 2.528884 5.178811 36 H 4.822840 3.933512 5.459640 3.119483 5.120615 37 H 3.893259 4.644337 7.088948 3.852112 5.911003 38 H 5.147937 4.565166 6.343338 0.976576 2.467268 39 H 6.424934 4.494973 4.501903 2.330636 3.839622 40 H 6.968549 2.577657 2.611100 5.841446 5.040102 41 H 8.343941 5.199875 2.600571 4.761985 5.375708 42 H 5.775857 3.076467 5.748232 4.832397 2.128836 43 H 2.450052 6.819377 11.102011 6.076185 6.608609 44 H 7.961044 6.115269 6.626667 4.581102 3.128378 45 H 4.437413 8.710366 12.648960 6.960830 8.004244 46 H 4.891118 7.384383 10.043434 3.838238 5.966867 47 H 6.783148 10.857397 14.481926 8.412204 9.682634 48 H 7.108832 9.847509 12.289215 6.102563 8.102037 6 7 8 9 10 6 N 0.000000 7 N 5.113577 0.000000 8 N 6.979239 2.255648 0.000000 9 N 7.602347 10.692725 12.806557 0.000000 10 C 3.188353 2.945577 4.382109 10.300571 0.000000 11 C 2.483039 4.439737 5.824287 10.023412 1.556620 12 C 3.563306 2.419068 3.596583 10.368308 1.549739 13 C 4.629663 3.311497 4.123649 11.727940 1.531761 14 C 3.005482 5.364704 6.864344 10.069102 2.546435 15 C 1.297129 4.891814 6.461495 8.860875 2.528676 16 C 5.499256 4.148117 4.289185 12.852659 2.570417 17 C 5.439419 3.597740 4.423021 12.081556 2.544528 18 C 1.375639 5.978832 7.786760 6.859391 4.379804 19 C 6.830548 5.038997 4.737075 14.141361 3.860865 20 C 6.781793 4.584285 4.858274 13.431674 3.839635 21 C 6.057940 2.199268 1.323620 12.341831 3.506281 22 C 2.314645 6.420148 7.938154 7.768877 4.752074 23 C 7.359680 5.197150 4.985822 14.380960 4.327050 24 C 2.448461 6.701691 8.668157 5.391893 5.480394 25 C 6.427125 1.323616 1.353478 11.816221 4.038962 26 C 3.734117 7.904368 9.791064 4.832196 6.778501 27 C 2.826810 6.481278 8.615871 4.833158 5.522491 28 C 4.869349 8.763154 10.731938 3.509614 7.872052 29 C 4.210904 7.499090 9.667454 3.510461 6.815485 30 C 5.062683 8.584681 10.678102 2.592190 7.890949 31 C 6.457319 9.717698 11.828442 1.163398 9.206809 32 H 3.327859 4.926121 5.931303 10.929371 2.141606 33 H 2.988648 2.716222 4.209837 9.397780 2.164737 34 H 4.010777 3.298574 3.917842 11.028583 2.202748 35 H 2.762661 5.290662 7.049951 9.266175 2.817752 36 H 4.039102 5.459041 6.746906 11.019614 2.762496 37 H 3.254106 6.374637 7.829216 10.141361 3.496984 38 H 3.749016 1.948284 4.036753 9.602900 1.929582 39 H 5.196865 3.505213 4.760712 11.354463 2.707594 40 H 7.575102 5.862130 5.262931 14.999627 4.724602 41 H 7.517918 5.176170 5.465424 13.819764 4.711255 42 H 6.393797 3.227006 2.153617 12.953524 3.906332 43 H 3.358371 7.255006 8.677327 7.739130 5.765325 44 H 7.140309 2.102550 2.149265 12.004585 4.873293 45 H 4.093155 8.329470 10.067618 5.636279 7.080765 46 H 2.450302 5.710382 7.898730 5.654722 4.728151 47 H 5.836447 9.726265 11.636690 3.489865 8.858518 48 H 4.844876 7.624122 9.842244 3.491383 7.138861 11 12 13 14 15 11 C 0.000000 12 C 2.547033 0.000000 13 C 2.520120 2.520905 0.000000 14 C 1.529694 3.904930 3.062984 0.000000 15 C 1.502647 2.888810 3.853589 2.488993 0.000000 16 C 3.164654 3.069652 1.395226 3.834957 4.485677 17 C 3.557549 3.637753 1.395858 3.607836 4.888583 18 C 3.664764 4.395239 5.858880 4.277800 2.217101 19 C 4.446228 4.371110 2.449747 4.857978 5.827527 20 C 4.737420 4.794622 2.440110 4.672689 6.149500 21 C 4.802099 2.524084 3.400193 5.990779 5.397264 22 C 3.912929 4.498515 6.152182 4.781127 2.437327 23 C 5.073055 5.064661 2.795422 5.185918 6.520195 24 C 4.923491 5.515755 6.979300 5.317827 3.577567 25 C 5.569858 3.465019 4.005119 6.469075 6.135272 26 C 6.153288 6.670667 8.285593 6.582104 4.722025 27 C 5.198009 5.745858 6.965633 5.365519 4.114063 28 C 7.343009 7.795130 9.378949 7.654604 5.969858 29 C 6.559496 7.017028 8.230573 6.632048 5.499624 30 C 7.520444 7.948961 9.357836 7.679225 6.297676 31 C 8.893682 9.270941 10.651370 8.982532 7.708059 32 H 1.094942 2.808894 2.635779 2.155654 2.114345 33 H 2.845373 1.092520 3.455364 4.185105 2.616058 34 H 2.744118 1.088832 2.862881 4.219207 3.069566 35 H 2.163088 4.183804 3.525550 1.090954 2.737768 36 H 2.169414 4.235994 2.689363 1.093208 3.441913 37 H 2.165301 4.704545 4.009223 1.093103 2.733727 38 H 3.224879 2.417081 2.704773 3.783048 3.728847 39 H 3.740344 3.883474 2.130569 3.605713 4.904365 40 H 5.163490 5.049769 3.426916 5.645059 6.478218 41 H 5.619865 5.707827 3.426487 5.375271 7.004557 42 H 4.966339 2.862697 3.708430 6.236831 5.562461 43 H 4.949857 5.359223 7.150863 5.830827 3.498378 44 H 6.419638 4.447752 4.797373 7.182846 6.978979 45 H 6.339474 6.861290 8.568473 6.881810 4.849357 46 H 4.542878 5.128199 6.104187 4.615634 3.705929 47 H 8.284963 8.708876 10.371854 8.626550 6.868447 48 H 7.024484 7.442653 8.469417 6.967922 6.133617 16 17 18 19 20 16 C 0.000000 17 C 2.374303 0.000000 18 C 6.617263 6.750260 0.000000 19 C 1.385749 2.785996 7.980436 0.000000 20 C 2.761677 1.391914 8.095001 2.428283 0.000000 21 C 3.432196 4.094531 6.831707 4.141385 4.714080 22 C 6.644800 7.241519 1.373309 8.007147 8.521360 23 C 2.370476 2.387821 8.611753 1.388766 1.387875 24 C 7.876800 7.707789 1.467784 9.228699 9.083726 25 C 4.595925 4.086216 7.275265 5.192059 4.733812 26 C 9.103083 9.074964 2.508353 10.470046 10.447753 27 C 8.047257 7.457058 2.478028 9.345276 8.832447 28 C 10.288493 10.054794 3.777562 11.645437 11.437874 29 C 9.363033 8.615400 3.758024 10.640912 9.976635 30 C 10.408446 9.852931 4.267241 11.726619 11.228119 31 C 11.747788 11.061667 5.696006 13.049133 12.424070 32 H 2.754997 3.850918 4.315678 3.987150 4.823610 33 H 4.123104 4.469315 3.602970 5.447137 5.719569 34 H 2.910720 4.164697 4.700082 4.191933 5.160238 35 H 4.557919 3.809628 4.073064 5.580107 4.970326 36 H 3.372685 2.980561 5.339611 4.158662 3.833353 37 H 4.559709 4.612175 4.325562 5.527762 5.568778 38 H 3.982592 2.870650 4.855552 5.030651 4.182780 39 H 3.354583 1.084370 6.522747 3.870307 2.149736 40 H 2.154377 3.869789 8.648164 1.083839 3.414480 41 H 3.846174 2.167109 8.856433 3.404110 1.084593 42 H 3.338993 4.593299 7.099216 3.973423 5.092435 43 H 7.563115 8.277401 2.219312 8.917081 9.545835 44 H 5.476827 4.611407 7.992592 5.951945 5.145324 45 H 9.243341 9.483335 2.740962 10.615395 10.832435 46 H 7.267068 6.483107 2.664674 8.519173 7.846959 47 H 11.230655 11.092522 4.655796 12.597279 12.474864 48 H 9.689653 8.684208 4.627762 10.909204 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711873 8.831853 0.000000 24 C 7.848432 2.536773 9.743061 0.000000 25 C 2.089059 7.647837 5.229311 7.992500 0.000000 26 C 8.946664 3.031411 11.056985 1.403411 9.163904 27 C 7.965898 3.767660 9.666347 1.403457 7.754323 28 C 9.990987 4.412897 12.145604 2.424964 9.995974 29 C 9.119903 4.950956 10.888652 2.425606 8.716331 30 C 10.072036 5.213355 12.072660 2.799704 9.795218 31 C 11.306019 6.618447 13.332001 4.228496 10.879271 32 H 4.796158 4.234461 4.852517 5.688890 5.923540 33 H 3.248871 3.772393 6.102531 4.616743 3.889315 34 H 2.646585 4.486141 5.144067 5.965827 4.132300 35 H 6.302729 4.869308 5.724896 4.861540 6.450937 36 H 5.962157 5.803420 4.326584 6.374336 6.414042 37 H 6.875418 4.699009 5.950047 5.372847 7.496395 38 H 3.673166 5.579532 5.078931 5.530375 3.132645 39 H 4.561140 7.205025 3.375560 7.307951 4.113692 40 H 4.628898 8.526005 2.163880 9.961479 5.923777 41 H 5.526725 9.388194 2.146381 9.745342 5.212963 42 H 1.080777 6.913445 4.802147 8.234389 3.148973 43 H 7.577634 1.081162 9.804319 2.946042 8.441385 44 H 3.134276 8.478507 5.777522 8.573123 1.081169 45 H 9.129557 2.740624 11.320891 2.164255 9.571491 46 H 7.305363 4.027149 8.744220 2.147715 6.984231 47 H 10.875666 5.078809 13.146375 3.409895 10.940090 48 H 9.419541 5.892388 11.023338 3.410797 8.786092 26 27 28 29 30 26 C 0.000000 27 C 2.417797 0.000000 28 C 1.385762 2.792100 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717892 2.451764 2.452009 1.428792 32 H 6.810992 6.132639 8.076682 7.510991 8.385687 33 H 5.720985 4.889119 6.811753 6.127357 6.989108 34 H 7.010714 6.408387 8.228689 7.720407 8.544480 35 H 6.183968 4.658865 7.121703 5.839279 6.976761 36 H 7.659732 6.338624 8.713616 7.572321 8.678412 37 H 6.511577 5.577313 7.608524 6.821682 7.746731 38 H 6.870229 5.151891 7.714887 6.226406 7.437740 39 H 8.702339 6.877810 9.573010 7.942251 9.238218 40 H 11.146295 10.185152 12.371076 11.508788 12.540414 41 H 11.132339 9.362318 12.046883 10.424772 11.728080 42 H 9.267856 8.512925 10.394435 9.725138 10.605008 43 H 2.929416 4.310465 4.261208 5.311809 5.293558 44 H 9.747140 8.184492 10.470828 9.027708 10.143894 45 H 1.085374 3.406667 2.133878 3.877807 3.390565 46 H 3.396096 1.084771 3.876768 2.149841 3.399584 47 H 2.149705 3.877318 1.085250 3.412303 2.159361 48 H 3.877892 2.150706 3.412403 1.085346 2.158391 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303111 3.305284 0.000000 34 H 9.906867 2.580053 1.778742 0.000000 35 H 8.216322 3.061734 4.281741 4.724165 0.000000 36 H 9.953373 2.502552 4.741057 4.523081 1.775829 37 H 9.053068 2.485087 4.904455 4.855805 1.774382 38 H 8.601949 4.033101 2.562103 3.473268 3.482398 39 H 10.377905 4.302689 4.507416 4.623806 3.485606 40 H 13.889888 4.520845 6.126347 4.664950 6.461783 41 H 12.858364 5.800980 6.571345 6.164213 5.526257 42 H 11.887004 4.723805 3.643581 2.545259 6.709021 43 H 6.627840 5.173379 4.588832 5.251796 5.931956 44 H 11.133367 6.856822 4.778923 5.183878 7.047019 45 H 4.583456 6.843930 5.938127 7.036824 6.643022 46 H 4.598773 5.559556 4.387046 5.894290 3.816471 47 H 2.672888 8.958300 7.709219 9.076277 8.137514 48 H 2.673323 8.039377 6.611344 8.245350 6.065220 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978947 4.819327 0.000000 39 H 3.120410 4.662408 2.400281 0.000000 40 H 4.973906 6.189586 6.007237 4.954067 0.000000 41 H 4.497785 6.267684 4.736805 2.502196 4.302631 42 H 6.196143 7.014404 4.497955 5.229221 4.223906 43 H 6.849695 5.676336 6.556653 8.259992 9.370416 44 H 7.089809 8.242471 3.651746 4.471464 6.714696 45 H 7.968608 6.711980 7.407911 9.222132 11.204166 46 H 5.511522 4.978230 4.227575 5.849158 9.409777 47 H 9.698655 8.516816 8.751724 10.635879 13.286630 48 H 7.819897 7.242185 6.308565 7.905737 11.833647 41 42 43 44 45 41 H 0.000000 42 H 5.994553 0.000000 43 H 10.431072 7.577733 0.000000 44 H 5.418937 4.165958 9.274610 0.000000 45 H 11.589078 9.329975 2.284385 10.237064 0.000000 46 H 8.332406 7.915296 4.775611 7.385979 4.298248 47 H 13.104359 11.234497 4.719092 11.424045 2.460391 48 H 10.350187 10.114317 6.331445 8.976720 4.963099 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.485891 4.306582 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865620 0.0628944 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211181372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7668310319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000002 0.000004 0.000002 Rot= 1.000000 0.000002 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 750. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2811 2470. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001323 -0.000001383 -0.000000464 2 9 0.000001135 -0.000000905 0.000001141 3 9 0.000000079 0.000001055 0.000002275 4 8 -0.000000738 0.000001164 0.000001430 5 7 0.000000631 0.000000101 0.000001635 6 7 -0.000000429 -0.000000471 -0.000001304 7 7 -0.000000250 0.000000069 0.000002151 8 7 0.000000176 -0.000000946 0.000004170 9 7 -0.000000406 0.000000832 -0.000002742 10 6 -0.000000181 0.000000862 -0.000000661 11 6 0.000000253 -0.000001039 -0.000000075 12 6 -0.000000337 -0.000000839 0.000000906 13 6 -0.000000168 0.000000009 0.000002235 14 6 -0.000000326 0.000001056 -0.000001048 15 6 0.000000389 -0.000000448 -0.000002250 16 6 0.000000468 0.000000101 -0.000000196 17 6 -0.000000813 0.000001015 0.000001138 18 6 0.000001199 -0.000000214 -0.000001140 19 6 0.000000054 -0.000000020 0.000001341 20 6 -0.000000148 0.000001380 0.000001513 21 6 -0.000000617 -0.000000110 0.000002826 22 6 0.000000702 -0.000001460 -0.000001947 23 6 -0.000001708 0.000000301 0.000002034 24 6 -0.000000072 -0.000000414 -0.000001843 25 6 0.000001121 -0.000000163 0.000002473 26 6 -0.000000234 -0.000000869 -0.000002315 27 6 -0.000000207 0.000000086 -0.000000774 28 6 0.000000778 -0.000000110 -0.000003119 29 6 -0.000000499 0.000000840 -0.000002070 30 6 -0.000000295 0.000000012 -0.000001787 31 6 -0.000000464 0.000000673 -0.000002568 32 1 0.000000172 -0.000000562 -0.000000580 33 1 0.000000675 -0.000000835 0.000000578 34 1 0.000001069 -0.000000892 0.000001177 35 1 -0.000000748 0.000000802 -0.000001072 36 1 -0.000000614 0.000000760 -0.000000855 37 1 -0.000000208 0.000000208 -0.000001748 38 1 -0.000000348 0.000000498 0.000000961 39 1 -0.000001077 0.000001470 0.000000944 40 1 0.000000292 -0.000000408 0.000001461 41 1 -0.000001172 0.000001815 0.000001915 42 1 0.000001089 -0.000001586 0.000002592 43 1 0.000001027 -0.000001989 -0.000001777 44 1 -0.000000398 0.000000738 0.000003562 45 1 0.000000875 -0.000001279 -0.000002570 46 1 -0.000000709 0.000000664 -0.000001117 47 1 0.000000395 -0.000000758 -0.000003060 48 1 -0.000000738 0.000001189 -0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004170 RMS 0.000001277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001071 RMS 0.000000237 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= -3.73D-10 DEPred=-1.69D-10 R= 2.21D+00 Trust test= 2.21D+00 RLast= 2.09D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00186 0.00292 0.00356 0.00420 0.00597 Eigenvalues --- 0.00772 0.01032 0.01300 0.01409 0.01518 Eigenvalues --- 0.01811 0.01855 0.01881 0.02047 0.02060 Eigenvalues --- 0.02111 0.02122 0.02129 0.02164 0.02168 Eigenvalues --- 0.02176 0.02183 0.02197 0.02201 0.02203 Eigenvalues --- 0.02223 0.02238 0.02244 0.02254 0.02266 Eigenvalues --- 0.02434 0.02490 0.02520 0.02787 0.04043 Eigenvalues --- 0.04860 0.05066 0.05213 0.05629 0.05636 Eigenvalues --- 0.05683 0.05756 0.06070 0.06651 0.06746 Eigenvalues --- 0.07888 0.07986 0.08501 0.09204 0.12598 Eigenvalues --- 0.14797 0.15278 0.15841 0.15946 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16051 0.16090 0.16211 0.16436 0.17119 Eigenvalues --- 0.17367 0.19350 0.20440 0.21996 0.22308 Eigenvalues --- 0.22704 0.22906 0.23378 0.23922 0.24094 Eigenvalues --- 0.24477 0.24613 0.24902 0.24997 0.25032 Eigenvalues --- 0.25219 0.25560 0.25880 0.26316 0.27627 Eigenvalues --- 0.27857 0.28817 0.29628 0.31114 0.32094 Eigenvalues --- 0.32781 0.33505 0.34246 0.34452 0.34464 Eigenvalues --- 0.34577 0.34627 0.34818 0.35115 0.35339 Eigenvalues --- 0.35345 0.35363 0.35426 0.35487 0.35541 Eigenvalues --- 0.35613 0.35892 0.35919 0.36105 0.36283 Eigenvalues --- 0.37106 0.41276 0.41561 0.42244 0.42404 Eigenvalues --- 0.42890 0.44547 0.44850 0.45338 0.46230 Eigenvalues --- 0.46521 0.46902 0.47407 0.47537 0.47863 Eigenvalues --- 0.49046 0.49305 0.49586 0.51987 0.52196 Eigenvalues --- 0.53082 0.54256 0.55209 0.56390 0.62180 Eigenvalues --- 0.64773 0.65123 1.26211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.48874677D-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= 1.86077401D-03 Quartic linear search produced a step of 0.02048. Iteration 1 RMS(Cart)= 0.00007647 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53651 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55770 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94158 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63660 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61868 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05083 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 -0.00000 -0.00000 -0.00000 2.70002 A1 1.56161 0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86032 0.00000 -0.00000 0.00000 0.00000 1.86032 A3 2.09135 -0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 0.00000 1.87901 A10 1.90074 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93625 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92261 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91771 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88278 A24 1.89877 -0.00000 -0.00000 -0.00001 -0.00001 1.89877 A25 1.95497 0.00000 0.00000 0.00001 0.00001 1.95498 A26 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 -0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89660 -0.00000 0.00000 0.00000 0.00000 1.89660 A35 1.89407 0.00000 0.00000 0.00000 0.00000 1.89407 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17823 0.00000 -0.00000 -0.00000 -0.00000 2.17823 A39 2.08187 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0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08537 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12493 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07599 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 -0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 -0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 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0.00001 0.00001 -0.88420 D46 -2.96518 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20810 -0.00000 0.00000 0.00001 0.00001 1.20811 D48 -3.05335 0.00000 0.00000 0.00001 0.00001 -3.05334 D49 0.07809 0.00000 0.00000 0.00001 0.00001 0.07811 D50 1.15973 -0.00000 0.00000 0.00001 0.00001 1.15974 D51 -1.99201 -0.00000 0.00000 0.00001 0.00001 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00001 0.00001 -0.95167 D53 2.17977 -0.00000 0.00000 0.00001 0.00001 2.17978 D54 1.11599 -0.00000 0.00000 0.00001 0.00001 1.11600 D55 -0.98224 -0.00000 0.00000 0.00000 0.00001 -0.98223 D56 -3.07519 -0.00000 0.00000 0.00001 0.00001 -3.07518 D57 -1.05219 0.00000 0.00000 0.00001 0.00001 -1.05218 D58 3.13276 0.00000 0.00000 0.00001 0.00001 3.13277 D59 1.03981 0.00000 0.00000 0.00001 0.00001 1.03982 D60 -3.12130 -0.00000 0.00000 0.00001 0.00001 -3.12129 D61 1.06366 -0.00000 0.00000 0.00000 0.00000 1.06366 D62 -1.02929 -0.00000 0.00000 0.00001 0.00001 -1.02928 D63 1.88133 -0.00000 -0.00000 -0.00004 -0.00004 1.88130 D64 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3.13927 0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00001 -0.00001 -3.13115 D102 0.02352 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00820 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13283 0.00000 -0.00000 0.00001 0.00001 3.13284 D106 -0.00521 0.00000 -0.00000 0.00001 0.00001 -0.00521 D107 -0.00656 0.00000 -0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 -0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 -0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 -0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 -0.00000 0.00001 0.00001 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 -0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14146 -0.00000 -0.00000 -0.00000 -0.00000 -3.14146 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000500 0.000006 NO RMS Displacement 0.000076 0.000004 NO Predicted change in Energy=-7.829126D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758222 -1.641787 2.626048 2 9 0 -3.561097 -1.002392 1.756602 3 9 0 -6.955665 -0.902736 -1.472338 4 8 0 -0.769955 0.268933 -1.209509 5 7 0 -2.130595 1.985606 0.760057 6 7 0 1.554257 -1.071640 0.258279 7 7 0 -1.849550 2.695004 -0.354499 8 7 0 -3.718453 3.485806 0.630281 9 7 0 8.607259 0.942493 -1.740241 10 6 0 -1.496281 -0.218690 -0.105520 11 6 0 -0.874468 -1.586287 0.302027 12 6 0 -1.374042 0.792755 1.062268 13 6 0 -2.971540 -0.418621 -0.465982 14 6 0 -0.802689 -2.538977 -0.892625 15 6 0 0.487231 -1.411462 0.912894 16 6 0 -3.933901 -0.794973 0.471502 17 6 0 -3.418646 -0.215442 -1.772594 18 6 0 2.653121 -0.967881 1.079325 19 6 0 -5.274815 -0.964033 0.165452 20 6 0 -4.753976 -0.374363 -2.131846 21 6 0 -3.251843 2.459117 1.323213 22 6 0 2.408389 -1.240017 2.402967 23 6 0 -5.662031 -0.746208 -1.150334 24 6 0 3.939737 -0.572673 0.493818 25 6 0 -2.830393 3.583195 -0.386465 26 6 0 5.137006 -0.648837 1.222041 27 6 0 3.977535 -0.103108 -0.828216 28 6 0 6.339000 -0.258770 0.653364 29 6 0 5.174326 0.288134 -1.408383 30 6 0 6.362754 0.213477 -0.667777 31 6 0 7.599847 0.615132 -1.259147 32 1 0 -1.534439 -2.011551 1.065233 33 1 0 -0.322330 1.061060 1.186823 34 1 0 -1.753655 0.384199 1.997432 35 1 0 -0.131590 -2.137489 -1.653291 36 1 0 -1.793622 -2.675188 -1.333762 37 1 0 -0.427034 -3.514990 -0.574572 38 1 0 -0.980851 1.219540 -1.284123 39 1 0 -2.686671 0.069151 -2.520308 40 1 0 -5.989027 -1.252737 0.927856 41 1 0 -5.091616 -0.214703 -3.150104 42 1 0 -3.676705 2.036328 2.222557 43 1 0 3.091381 -1.216036 3.240737 44 1 0 -2.896497 4.326349 -1.168947 45 1 0 5.135828 -1.027290 2.239296 46 1 0 3.051003 -0.047972 -1.389666 47 1 0 7.261709 -0.321926 1.221155 48 1 0 5.196966 0.653316 -2.430198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452109 0.000000 3 F 8.766243 4.686051 0.000000 4 O 4.549470 4.266679 6.301183 0.000000 5 N 4.998516 3.459418 6.050406 2.945759 0.000000 6 N 2.562240 5.330723 8.685755 3.058349 4.814215 7 N 5.872980 4.588777 6.345527 2.789694 1.350728 8 N 7.093371 4.630041 5.844643 4.735688 2.188318 9 N 9.346142 12.809347 15.674223 9.416342 11.074343 10 C 3.816996 2.888797 5.669302 1.408587 2.451632 11 C 2.840745 3.110417 6.371544 2.395308 3.813930 12 C 3.594295 2.913394 6.360301 2.408377 1.444505 13 C 4.996790 2.372392 4.137677 2.423333 2.826776 14 C 3.952525 4.121687 6.393158 2.825924 4.996653 15 C 1.749681 4.155495 7.832294 2.984767 4.291438 16 C 5.232130 1.354063 3.594605 3.737412 3.326680 17 C 6.231271 3.618674 3.615664 2.750864 3.594163 18 C 2.537153 6.251111 9.942032 4.299525 5.631070 19 C 6.550681 2.338816 2.347630 4.868726 4.352016 20 C 7.391092 4.115508 2.358297 4.139681 4.562311 21 C 5.881787 3.502215 5.730223 4.167896 1.341103 22 C 1.712962 6.009078 10.139885 5.042696 5.805702 23 C 7.502184 3.595807 1.342266 4.996641 4.856278 24 C 3.976362 7.618516 11.076304 5.078466 6.592769 25 C 7.018108 5.114125 6.190361 3.988376 2.087228 26 C 4.704353 8.721682 12.391805 6.453442 7.744142 27 C 4.966231 8.020035 10.981310 4.777286 6.647901 28 C 6.078594 9.989095 13.478925 7.367903 8.762570 29 C 6.285158 9.380309 12.188476 5.947638 7.806754 30 C 6.760330 10.287796 13.389306 7.153466 8.792958 31 C 8.185125 11.673808 14.635994 8.377106 10.031793 32 H 2.798064 2.367221 6.087564 3.310513 4.052876 33 H 3.247205 3.882280 7.411395 2.563248 2.075268 34 H 3.287750 2.290738 6.384075 3.356400 2.058564 35 H 4.398890 4.967628 6.937245 2.528896 5.178820 36 H 4.822854 3.933517 5.459623 3.119484 5.120608 37 H 3.893288 4.644337 7.088926 3.852118 5.910999 38 H 5.147913 4.565157 6.343334 0.976575 2.467273 39 H 6.424919 4.494973 4.501902 2.330645 3.839637 40 H 6.968542 2.577661 2.611096 5.841448 5.040091 41 H 8.343926 5.199875 2.600571 4.761992 5.375719 42 H 5.775804 3.076411 5.748212 4.832387 2.128835 43 H 2.450049 6.819367 11.101999 6.076161 6.608579 44 H 7.961006 6.115228 6.626630 4.581098 3.128377 45 H 4.437411 8.710345 12.648950 6.960798 8.004160 46 H 4.891121 7.384428 10.043449 3.838307 5.967051 47 H 6.783149 10.857387 14.481919 8.412185 9.682597 48 H 7.108838 9.847554 12.289233 6.102621 8.102214 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979267 2.255649 0.000000 9 N 7.602346 10.692822 12.806677 0.000000 10 C 3.188363 2.945574 4.382093 10.300592 0.000000 11 C 2.483038 4.439737 5.824270 10.023409 1.556620 12 C 3.563328 2.419067 3.596581 10.368358 1.549740 13 C 4.629668 3.311487 4.123617 11.727956 1.531761 14 C 3.005470 5.364705 6.864323 10.069072 2.546436 15 C 1.297129 4.891819 6.461492 8.860874 2.528674 16 C 5.499262 4.148100 4.289137 12.852677 2.570418 17 C 5.439420 3.597742 4.422999 12.081567 2.544530 18 C 1.375640 5.978848 7.786778 6.859392 4.379804 19 C 6.830551 5.038982 4.737023 14.141375 3.860865 20 C 6.781791 4.584284 4.858246 13.431682 3.839636 21 C 6.057965 2.199269 1.323619 12.341929 3.506270 22 C 2.314645 6.420129 7.938136 7.768881 4.752059 23 C 7.359681 5.197143 4.985782 14.380972 4.327052 24 C 2.448461 6.701732 8.668203 5.391893 5.480402 25 C 6.427157 1.323615 1.353479 11.816341 4.038950 26 C 3.734125 7.904348 9.791046 4.832195 6.778491 27 C 2.826801 6.481417 8.616016 4.833158 5.522528 28 C 4.869355 8.763157 10.731949 3.509612 7.872048 29 C 4.210897 7.499236 9.667614 3.510462 6.815521 30 C 5.062682 8.584757 10.678193 2.592190 7.890965 31 C 6.457317 9.717786 11.828551 1.163399 9.206827 32 H 3.327860 4.926114 5.931276 10.929369 2.141605 33 H 2.988676 2.716220 4.209843 9.397836 2.164734 34 H 4.010786 3.298574 3.917843 11.028618 2.202754 35 H 2.762645 5.290674 7.049945 9.266139 2.817759 36 H 4.039090 5.459033 6.746872 11.019581 2.762493 37 H 3.254092 6.374638 7.829192 10.141321 3.496983 38 H 3.749037 1.948290 4.036752 9.602950 1.929580 39 H 5.196866 3.505225 4.760705 11.354474 2.707597 40 H 7.575108 5.862112 5.262874 14.999645 4.724604 41 H 7.517914 5.176175 5.465405 13.819768 4.711256 42 H 6.393811 3.227006 2.153618 12.953610 3.906315 43 H 3.358372 7.254982 8.677306 7.739141 5.765309 44 H 7.140342 2.102549 2.149267 12.004719 4.873281 45 H 4.093171 8.329391 10.067534 5.636275 7.080739 46 H 2.450280 5.710597 7.898943 5.654724 4.728210 47 H 5.836455 9.726233 11.636662 3.489861 8.858505 48 H 4.844865 7.624330 9.842470 3.491384 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547034 0.000000 13 C 2.520117 2.520908 0.000000 14 C 1.529694 3.904932 3.062980 0.000000 15 C 1.502647 2.888810 3.853586 2.488992 0.000000 16 C 3.164653 3.069652 1.395226 3.834955 4.485677 17 C 3.557543 3.637761 1.395859 3.607824 4.888577 18 C 3.664765 4.395244 5.858879 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857972 5.827524 20 C 4.737412 4.794630 2.440111 4.672675 6.149493 21 C 4.802086 2.524082 3.400171 5.990763 5.397261 22 C 3.912928 4.498492 6.152170 4.781135 2.437327 23 C 5.073051 5.064668 2.795424 5.185908 6.520191 24 C 4.923491 5.515776 6.979305 5.317818 3.577568 25 C 5.569848 3.465016 4.005094 6.469063 6.135272 26 C 6.153296 6.670641 8.285586 6.582129 4.722031 27 C 5.198000 5.745944 6.965659 5.365459 4.114058 28 C 7.343014 7.795122 9.378947 7.654616 5.969862 29 C 6.559487 7.017114 8.230599 6.631989 5.499620 30 C 7.520442 7.949002 9.357847 7.679201 6.297675 31 C 8.893679 9.270987 10.651384 8.982503 7.708058 32 H 1.094941 2.808892 2.635774 2.155654 2.114347 33 H 2.845376 1.092520 3.455363 4.185107 2.616064 34 H 2.744118 1.088832 2.862895 4.219209 3.069559 35 H 2.163090 4.183811 3.525554 1.090954 2.737765 36 H 2.169413 4.235993 2.689355 1.093207 3.441911 37 H 2.165299 4.704544 4.009215 1.093103 2.733727 38 H 3.224880 2.417084 2.704768 3.783050 3.728850 39 H 3.740338 3.883484 2.130570 3.605700 4.904360 40 H 5.163490 5.049771 3.426917 5.645056 6.478220 41 H 5.619856 5.707837 3.426487 5.375254 7.004550 42 H 4.966318 2.862691 3.708406 6.236806 5.562449 43 H 4.949855 5.359195 7.150849 5.830835 3.498377 44 H 6.419629 4.447750 4.797347 7.182833 6.978980 45 H 6.339491 6.861222 8.568455 6.881868 4.849369 46 H 4.542858 5.128336 6.104228 4.615528 3.705917 47 H 8.284973 8.708843 10.371845 8.626581 6.868454 48 H 7.024471 7.442776 8.469456 6.967836 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374302 0.000000 18 C 6.617265 6.750256 0.000000 19 C 1.385748 2.785996 7.980435 0.000000 20 C 2.761676 1.391914 8.094996 2.428283 0.000000 21 C 3.432159 4.094522 6.831720 4.141350 4.714068 22 C 6.644793 7.241506 1.373309 8.007139 8.521347 23 C 2.370477 2.387822 8.611752 1.388768 1.387875 24 C 7.876807 7.707791 1.467784 9.228703 9.083726 25 C 4.595889 4.086201 7.275284 5.192022 4.733793 26 C 9.103077 9.074957 2.508354 10.470040 10.447747 27 C 8.047283 7.457075 2.478027 9.345296 8.832458 28 C 10.288493 10.054790 3.777564 11.645435 11.437870 29 C 9.363060 8.615417 3.758024 10.640932 9.976647 30 C 10.408459 9.852937 4.267242 11.726628 11.228122 31 C 11.747803 11.061676 5.696006 13.049144 12.424075 32 H 2.754995 3.850910 4.315681 3.987144 4.823600 33 H 4.123105 4.469316 3.602980 5.447138 5.719571 34 H 2.910736 4.164716 4.700076 4.191951 5.160259 35 H 4.557923 3.809625 4.073056 5.580107 4.970320 36 H 3.372681 2.980542 5.339607 4.158654 3.833332 37 H 4.559702 4.612160 4.325563 5.527748 5.568758 38 H 3.982586 2.870649 4.855558 5.030645 4.182779 39 H 3.354582 1.084370 6.522742 3.870306 2.149735 40 H 2.154379 3.869789 8.648167 1.083840 3.414479 41 H 3.846173 2.167109 8.856426 3.404110 1.084593 42 H 3.338954 4.593288 7.099221 3.973387 5.092423 43 H 7.563104 8.277387 2.219314 8.917069 9.545820 44 H 5.476789 4.611387 7.992613 5.951904 5.145298 45 H 9.243325 9.483321 2.740966 10.615381 10.832424 46 H 7.267107 6.483135 2.664670 8.519203 7.846978 47 H 11.230647 11.092514 4.655798 12.597271 12.474857 48 H 9.689693 8.684236 4.627763 10.909236 10.008316 21 22 23 24 25 21 C 0.000000 22 C 6.847459 0.000000 23 C 4.711852 8.831845 0.000000 24 C 7.848470 2.536775 9.743064 0.000000 25 C 2.089059 7.647820 5.229283 7.992547 0.000000 26 C 8.946642 3.031407 11.056981 1.403411 9.163887 27 C 7.966025 3.767668 9.666363 1.403457 7.754474 28 C 9.990990 4.412897 12.145603 2.424964 9.995985 29 C 9.120039 4.950964 10.888668 2.425607 8.716494 30 C 10.072111 5.213359 12.072667 2.799704 9.795310 31 C 11.306107 6.618451 13.332010 4.228495 10.879379 32 H 4.796135 4.234465 4.852509 5.688892 5.923522 33 H 3.248879 3.772372 6.102535 4.616769 3.889317 34 H 2.646587 4.486106 5.144089 5.965834 4.132300 35 H 6.302725 4.869310 5.724894 4.861525 6.450939 36 H 5.962132 5.803426 4.326569 6.374325 6.414018 37 H 6.875398 4.699028 5.950029 5.372837 7.496383 38 H 3.673167 5.579516 5.078929 5.530397 3.132645 39 H 4.561142 7.205012 3.375561 7.307953 4.113691 40 H 4.628860 8.526002 2.163879 9.961487 5.923736 41 H 5.526721 9.388181 2.146381 9.745339 5.212951 42 H 1.080777 6.913419 4.802127 8.234417 3.148974 43 H 7.577608 1.081162 9.804308 2.946047 8.441364 44 H 3.134276 8.478492 5.777487 8.573174 1.081169 45 H 9.129473 2.740613 11.320881 2.164256 9.571409 46 H 7.305552 4.027157 8.744243 2.147713 6.984455 47 H 10.875633 5.078807 13.146369 3.409896 10.940061 48 H 9.419734 5.892398 11.023363 3.410798 8.786327 26 27 28 29 30 26 C 0.000000 27 C 2.417797 0.000000 28 C 1.385762 2.792100 0.000000 29 C 2.792569 1.386353 2.430303 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717459 3.717891 2.451762 2.452009 1.428792 32 H 6.811002 6.132631 8.076690 7.510983 8.385686 33 H 5.720955 4.889223 6.811743 6.127458 6.989154 34 H 7.010677 6.408455 8.228669 7.720474 8.544505 35 H 6.183988 4.658794 7.121711 5.839210 6.976731 36 H 7.659754 6.338567 8.713626 7.572262 8.678386 37 H 6.511620 5.577231 7.608549 6.821601 7.746701 38 H 6.870215 5.151974 7.714886 6.226488 7.437780 39 H 8.702333 6.877826 9.573007 7.942267 9.238224 40 H 11.146292 10.185175 12.371077 11.508812 12.540427 41 H 11.132332 9.362324 12.046879 10.424778 11.728080 42 H 9.267828 8.513037 10.394430 9.725259 10.605072 43 H 2.929408 4.310482 4.261208 5.311828 5.293569 44 H 9.747126 8.184651 10.470843 9.027885 10.143994 45 H 1.085373 3.406667 2.133876 3.877807 3.390563 46 H 3.396095 1.084771 3.876768 2.149841 3.399584 47 H 2.149706 3.877318 1.085250 3.412303 2.159361 48 H 3.877893 2.150706 3.412404 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303162 3.305289 0.000000 34 H 9.906898 2.580053 1.778741 0.000000 35 H 8.216288 3.061735 4.281745 4.724170 0.000000 36 H 9.953343 2.502552 4.741055 4.523085 1.775830 37 H 9.053031 2.485082 4.904458 4.855801 1.774382 38 H 8.601994 4.033099 2.562097 3.473272 3.482409 39 H 10.377912 4.302682 4.507418 4.623824 3.485601 40 H 13.889903 4.520843 6.126351 4.664968 6.461785 41 H 12.858366 5.800969 6.571347 6.164235 5.526248 42 H 11.887081 4.723773 3.643587 2.545257 6.709008 43 H 6.627850 5.173381 4.588807 5.251755 5.931958 44 H 11.133486 6.856803 4.778923 5.183878 7.047021 45 H 4.583453 6.843950 5.938046 7.036744 6.643076 46 H 4.598774 5.559537 4.387211 5.894399 3.816343 47 H 2.672885 8.958312 7.709181 9.076233 8.137541 48 H 2.673323 8.039364 6.611484 8.245451 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978941 4.819331 0.000000 39 H 3.120389 4.662393 2.400286 0.000000 40 H 4.973902 6.189575 6.007232 4.954067 0.000000 41 H 4.497760 6.267661 4.736806 2.502194 4.302629 42 H 6.196111 7.014373 4.497953 5.229219 4.223865 43 H 6.849702 5.676356 6.556635 8.259978 9.370409 44 H 7.089783 8.242459 3.651743 4.471458 6.714650 45 H 7.968663 6.712074 7.407866 9.222120 11.204155 46 H 5.511423 4.978086 4.227715 5.849185 9.409809 47 H 9.698683 8.516869 8.751704 10.635871 13.286626 48 H 7.819810 7.242065 6.308686 7.905763 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994548 0.000000 43 H 10.431057 7.577701 0.000000 44 H 5.418919 4.165960 9.274591 0.000000 45 H 11.589069 9.329885 2.284354 10.236983 0.000000 46 H 8.332417 7.915461 4.775630 7.386214 4.298247 47 H 13.104351 11.234459 4.719087 11.424019 2.460390 48 H 10.350200 10.114489 6.331467 8.976975 4.963099 46 47 48 46 H 0.000000 47 H 4.962004 0.000000 48 H 2.485894 4.306581 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219601729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676729027 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3037 1642. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000001467 -0.000000842 2 9 0.000000756 -0.000000891 0.000000896 3 9 -0.000001351 0.000000862 0.000001836 4 8 -0.000000806 0.000000856 0.000000284 5 7 -0.000000825 0.000000469 0.000002301 6 7 -0.000000528 -0.000000751 -0.000000589 7 7 -0.000000105 0.000000111 0.000002363 8 7 0.000000490 -0.000000067 0.000003428 9 7 -0.000001233 0.000000556 -0.000002393 10 6 -0.000000967 0.000000108 0.000001042 11 6 0.000000738 -0.000000666 -0.000000847 12 6 0.000000532 -0.000000999 0.000000452 13 6 0.000000044 0.000000460 0.000000901 14 6 -0.000000535 0.000000979 -0.000000555 15 6 0.000000597 -0.000000090 -0.000002032 16 6 0.000001266 -0.000000012 0.000000901 17 6 -0.000000199 0.000001082 0.000001601 18 6 0.000001291 -0.000000006 -0.000001059 19 6 -0.000001368 -0.000000025 0.000000366 20 6 -0.000001036 0.000001119 0.000001395 21 6 0.000001214 -0.000001269 0.000002415 22 6 0.000000645 -0.000001625 -0.000001876 23 6 0.000000803 0.000000683 0.000002976 24 6 -0.000000188 -0.000000657 -0.000002230 25 6 0.000000405 -0.000000150 0.000002734 26 6 0.000000054 -0.000000576 -0.000002813 27 6 -0.000000321 0.000000048 -0.000000270 28 6 -0.000000001 -0.000000293 -0.000003415 29 6 -0.000000126 0.000000747 -0.000001636 30 6 -0.000000539 -0.000000041 -0.000001683 31 6 0.000000754 0.000001156 -0.000003202 32 1 0.000000231 -0.000000740 -0.000000246 33 1 0.000000559 -0.000000592 0.000000660 34 1 0.000000659 -0.000001029 0.000000955 35 1 -0.000000731 0.000000900 -0.000001032 36 1 -0.000000683 0.000000631 -0.000001013 37 1 -0.000000136 0.000000080 -0.000002024 38 1 -0.000000325 0.000000772 0.000001038 39 1 -0.000000969 0.000001512 0.000001016 40 1 0.000000637 -0.000000418 0.000001697 41 1 -0.000001085 0.000001837 0.000001978 42 1 0.000000684 -0.000001344 0.000002666 43 1 0.000001231 -0.000001856 -0.000001872 44 1 -0.000000580 0.000000793 0.000003661 45 1 0.000000862 -0.000001468 -0.000002223 46 1 -0.000000673 0.000000804 -0.000001330 47 1 0.000000447 -0.000000813 -0.000002912 48 1 -0.000000833 0.000001281 -0.000001465 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003661 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001045 RMS 0.000000231 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 20 DE= 1.41D-11 DEPred=-7.83D-11 R=-1.80D-01 Trust test=-1.80D-01 RLast= 2.27D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00288 0.00375 0.00443 0.00596 Eigenvalues --- 0.00786 0.01023 0.01229 0.01413 0.01517 Eigenvalues --- 0.01815 0.01862 0.01879 0.02047 0.02060 Eigenvalues --- 0.02111 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02176 0.02182 0.02197 0.02202 0.02204 Eigenvalues --- 0.02223 0.02240 0.02244 0.02254 0.02266 Eigenvalues --- 0.02426 0.02479 0.02510 0.02781 0.04030 Eigenvalues --- 0.04845 0.05083 0.05191 0.05627 0.05644 Eigenvalues --- 0.05687 0.05750 0.06054 0.06632 0.06780 Eigenvalues --- 0.07922 0.08012 0.08467 0.09205 0.12590 Eigenvalues --- 0.14888 0.15222 0.15871 0.15956 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16054 0.16098 0.16252 0.16436 0.17097 Eigenvalues --- 0.17371 0.19340 0.20481 0.21944 0.22177 Eigenvalues --- 0.22627 0.22781 0.23419 0.23929 0.24274 Eigenvalues --- 0.24469 0.24671 0.24865 0.24995 0.25057 Eigenvalues --- 0.25221 0.25341 0.25876 0.26411 0.27657 Eigenvalues --- 0.27858 0.28761 0.29619 0.31136 0.32032 Eigenvalues --- 0.32775 0.33465 0.34228 0.34452 0.34457 Eigenvalues --- 0.34577 0.34647 0.34835 0.35210 0.35341 Eigenvalues --- 0.35352 0.35398 0.35445 0.35491 0.35552 Eigenvalues --- 0.35673 0.35891 0.35934 0.36157 0.36241 Eigenvalues --- 0.37006 0.41388 0.41574 0.42254 0.42462 Eigenvalues --- 0.42940 0.44530 0.44811 0.45274 0.46144 Eigenvalues --- 0.46524 0.46801 0.47413 0.47524 0.48035 Eigenvalues --- 0.49038 0.49355 0.49659 0.51175 0.52087 Eigenvalues --- 0.52569 0.53837 0.55065 0.56532 0.61625 Eigenvalues --- 0.64906 0.65230 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-3.65050619D-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: 0.48229 0.51771 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53651 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61868 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70002 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86032 0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A11 1.93625 -0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92261 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 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A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A38 2.17823 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 -0.00000 0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 -0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 -0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 0.00000 2.14120 A56 2.21490 0.00000 -0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 0.00000 -0.00000 2.25220 A60 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08537 -0.00000 -0.00000 -0.00000 -0.00000 2.08537 A62 2.12897 0.00000 0.00000 -0.00000 0.00000 2.12897 A63 2.12493 0.00000 -0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10816 0.00000 -0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 -0.00000 0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 0.00000 2.09319 A83 2.09465 0.00000 -0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14114 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 -0.00000 -0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 -0.00001 0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 -0.00001 0.00000 -0.00000 3.12582 D5 -2.85076 -0.00000 0.00001 0.00000 0.00001 -2.85075 D6 -0.76640 0.00000 0.00001 0.00000 0.00001 -0.76638 D7 1.34437 -0.00000 0.00001 0.00000 0.00001 1.34438 D8 3.00523 0.00000 0.00001 -0.00000 0.00001 3.00523 D9 0.01371 0.00000 -0.00000 0.00000 -0.00000 0.01371 D10 -1.01323 -0.00000 -0.00000 -0.00001 -0.00001 -1.01323 D11 1.06572 -0.00000 0.00000 -0.00001 -0.00001 1.06571 D12 3.13424 -0.00000 0.00000 -0.00001 -0.00001 3.13423 D13 1.94367 -0.00000 0.00001 -0.00001 -0.00000 1.94367 D14 -2.26058 -0.00000 0.00002 -0.00002 0.00000 -2.26057 D15 -0.19205 -0.00000 0.00002 -0.00002 -0.00000 -0.19205 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12848 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 -0.00000 -0.00001 0.00000 -0.00001 -2.99270 D19 0.15680 -0.00000 -0.00001 0.00000 -0.00001 0.15679 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 0.00000 0.00001 -0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 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-0.00001 0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 -0.00001 0.00000 -0.00000 1.21492 D44 -0.89498 -0.00000 -0.00001 0.00000 -0.00000 -0.89499 D45 -0.88420 0.00000 -0.00000 0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 -0.00001 0.00000 -0.00000 -2.96517 D47 1.20811 0.00000 -0.00001 0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 -0.00000 0.00000 -0.00000 -3.05334 D49 0.07811 0.00000 -0.00001 0.00001 -0.00000 0.07811 D50 1.15974 0.00000 -0.00000 0.00000 -0.00000 1.15974 D51 -1.99200 0.00000 -0.00000 0.00001 0.00000 -1.99200 D52 -0.95167 -0.00000 -0.00000 0.00000 -0.00000 -0.95167 D53 2.17978 -0.00000 -0.00001 0.00001 -0.00000 2.17978 D54 1.11600 0.00000 -0.00000 -0.00000 -0.00001 1.11599 D55 -0.98223 0.00000 -0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07518 -0.00000 -0.00000 -0.00000 -0.00001 -3.07518 D57 -1.05218 -0.00000 -0.00000 0.00000 -0.00000 -1.05219 D58 3.13277 0.00000 -0.00000 0.00000 -0.00000 3.13277 D59 1.03982 -0.00000 -0.00001 -0.00000 -0.00001 1.03982 D60 -3.12129 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-0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 0.00000 -0.00000 -0.00261 D99 -0.00222 0.00000 0.00000 -0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 0.00000 -3.13115 D102 0.02350 0.00000 0.00001 0.00000 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 0.00000 0.00819 D104 -3.12034 -0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 0.00000 -0.00000 0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 -0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 -0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 0.00000 0.00293 D122 -3.14146 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-5.360101D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758226 -1.641787 2.626058 2 9 0 -3.561100 -1.002383 1.756607 3 9 0 -6.955663 -0.902749 -1.472341 4 8 0 -0.769956 0.268921 -1.209508 5 7 0 -2.130593 1.985609 0.760042 6 7 0 1.554255 -1.071642 0.258286 7 7 0 -1.849534 2.695002 -0.354514 8 7 0 -3.718438 3.485820 0.630250 9 7 0 8.607250 0.942515 -1.740242 10 6 0 -1.496283 -0.218695 -0.105516 11 6 0 -0.874470 -1.586290 0.302040 12 6 0 -1.374045 0.792759 1.062264 13 6 0 -2.971540 -0.418626 -0.465978 14 6 0 -0.802697 -2.538988 -0.892605 15 6 0 0.487231 -1.411462 0.912903 16 6 0 -3.933902 -0.794972 0.471505 17 6 0 -3.418643 -0.215455 -1.772593 18 6 0 2.653121 -0.967882 1.079330 19 6 0 -5.274817 -0.964034 0.165453 20 6 0 -4.753972 -0.374380 -2.131846 21 6 0 -3.251842 2.459130 1.323188 22 6 0 2.408393 -1.240019 2.402972 23 6 0 -5.662029 -0.746219 -1.150334 24 6 0 3.939735 -0.572673 0.493819 25 6 0 -2.830370 3.583200 -0.386490 26 6 0 5.137014 -0.648896 1.222018 27 6 0 3.977520 -0.103043 -0.828191 28 6 0 6.339007 -0.258824 0.653340 29 6 0 5.174309 0.288206 -1.408359 30 6 0 6.362747 0.213489 -0.667777 31 6 0 7.599839 0.615150 -1.259148 32 1 0 -1.534440 -2.011547 1.065252 33 1 0 -0.322332 1.061062 1.186822 34 1 0 -1.753663 0.384211 1.997430 35 1 0 -0.131603 -2.137502 -1.653277 36 1 0 -1.793631 -2.675204 -1.333736 37 1 0 -0.427037 -3.514999 -0.574550 38 1 0 -0.980843 1.219530 -1.284124 39 1 0 -2.686666 0.069134 -2.520307 40 1 0 -5.989028 -1.252734 0.927860 41 1 0 -5.091610 -0.214726 -3.150106 42 1 0 -3.676715 2.036345 2.222529 43 1 0 3.091387 -1.216034 3.240740 44 1 0 -2.896464 4.326353 -1.168975 45 1 0 5.135846 -1.027404 2.239253 46 1 0 3.050980 -0.047861 -1.389624 47 1 0 7.261724 -0.322028 1.221112 48 1 0 5.196938 0.653440 -2.430156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452118 0.000000 3 F 8.766249 4.686052 0.000000 4 O 4.549474 4.266678 6.301180 0.000000 5 N 4.998529 3.459421 6.050409 2.945756 0.000000 6 N 2.562240 5.330724 8.685752 3.058346 4.814213 7 N 5.872985 4.588784 6.345542 2.789691 1.350727 8 N 7.093386 4.630054 5.844660 4.735683 2.188316 9 N 9.346142 12.809345 15.674216 9.416337 11.074328 10 C 3.817001 2.888796 5.669301 1.408587 2.451631 11 C 2.840745 3.110417 6.371543 2.395310 3.813932 12 C 3.594307 2.913392 6.360301 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826777 14 C 3.952523 4.121683 6.393150 2.825925 4.996652 15 C 1.749682 4.155498 7.832295 2.984767 4.291440 16 C 5.232137 1.354063 3.594606 3.737410 3.326682 17 C 6.231275 3.618674 3.615665 2.750860 3.594161 18 C 2.537152 6.251115 9.942032 4.299525 5.631072 19 C 6.550689 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562311 21 C 5.881805 3.502223 5.730227 4.167892 1.341102 22 C 1.712962 6.009086 10.139889 5.042699 5.805712 23 C 7.502189 3.595807 1.342266 4.996638 4.856280 24 C 3.976361 7.618518 11.076300 5.078463 6.592766 25 C 7.018116 5.114137 6.190384 3.988372 2.087227 26 C 4.704354 8.721693 12.391806 6.453449 7.744169 27 C 4.966228 8.020024 10.981300 4.777267 6.647856 28 C 6.078595 9.989104 13.478924 7.367907 8.762590 29 C 6.285156 9.380298 12.188465 5.947621 7.806710 30 C 6.760330 10.287795 13.389300 7.153461 8.792946 31 C 8.185125 11.673807 14.635987 8.377100 10.031779 32 H 2.798063 2.367221 6.087567 3.310515 4.052877 33 H 3.247214 3.882277 7.411395 2.563251 2.075268 34 H 3.287769 2.290735 6.384072 3.356400 2.058564 35 H 4.398890 4.967621 6.937229 2.528892 5.178814 36 H 4.822851 3.933509 5.459613 3.119490 5.120608 37 H 3.893284 4.644338 7.088923 3.852118 5.911000 38 H 5.147914 4.565158 6.343341 0.976575 2.467269 39 H 6.424921 4.494973 4.501902 2.330641 3.839633 40 H 6.968549 2.577660 2.611098 5.841446 5.040094 41 H 8.343929 5.199874 2.600571 4.761988 5.375718 42 H 5.775828 3.076413 5.748203 4.832382 2.128835 43 H 2.450050 6.819376 11.102004 6.076164 6.608590 44 H 7.961013 6.115243 6.626660 4.581095 3.128377 45 H 4.437414 8.710364 12.648955 6.960812 8.004215 46 H 4.891116 7.384408 10.043434 3.838273 5.966972 47 H 6.783150 10.857401 14.481920 8.412194 9.682633 48 H 7.108835 9.847536 12.289217 6.102594 8.102145 6 7 8 9 10 6 N 0.000000 7 N 5.113600 0.000000 8 N 6.979262 2.255649 0.000000 9 N 7.602347 10.692792 12.806647 0.000000 10 C 3.188362 2.945575 4.382095 10.300588 0.000000 11 C 2.483039 4.439738 5.824274 10.023412 1.556621 12 C 3.563329 2.419066 3.596581 10.368352 1.549739 13 C 4.629666 3.311495 4.123624 11.727951 1.531760 14 C 3.005474 5.364705 6.864324 10.069084 2.546435 15 C 1.297129 4.891816 6.461495 8.860875 2.528675 16 C 5.499261 4.148110 4.289150 12.852672 2.570416 17 C 5.439415 3.597750 4.423004 12.081558 2.544528 18 C 1.375640 5.978840 7.786777 6.859392 4.379805 19 C 6.830550 5.038995 4.737041 14.141371 3.860865 20 C 6.781787 4.584296 4.858255 13.431672 3.839634 21 C 6.057964 2.199269 1.323619 12.341912 3.506270 22 C 2.314645 6.420129 7.938145 7.768880 4.752064 23 C 7.359678 5.197157 4.985797 14.380964 4.327051 24 C 2.448461 6.701717 8.668194 5.391894 5.480401 25 C 6.427147 1.323615 1.353479 11.816303 4.038953 26 C 3.734121 7.904364 9.791072 4.832195 6.778499 27 C 2.826805 6.481357 8.615959 4.833160 5.522513 28 C 4.869352 8.763165 10.731965 3.509612 7.872054 29 C 4.210900 7.499175 9.667554 3.510463 6.815507 30 C 5.062682 8.584731 10.678170 2.592191 7.890962 31 C 6.457319 9.717757 11.828523 1.163398 9.206823 32 H 3.327860 4.926117 5.931283 10.929372 2.141606 33 H 2.988676 2.716215 4.209840 9.397830 2.164734 34 H 4.010792 3.298573 3.917844 11.028618 2.202753 35 H 2.762652 5.290668 7.049938 9.266154 2.817754 36 H 4.039095 5.459039 6.746876 11.019595 2.762495 37 H 3.254094 6.374639 7.829197 10.141332 3.496984 38 H 3.749029 1.948285 4.036746 9.602932 1.929582 39 H 5.196861 3.505229 4.760704 11.354464 2.707596 40 H 7.575106 5.862124 5.262893 14.999640 4.724602 41 H 7.517909 5.176186 5.465412 13.819757 4.711254 42 H 6.393815 3.227006 2.153619 12.953602 3.906313 43 H 3.358371 7.254981 8.677316 7.739138 5.765313 44 H 7.140330 2.102550 2.149266 12.004672 4.873285 45 H 4.093163 8.329434 10.067593 5.636276 7.080755 46 H 2.450289 5.710498 7.898848 5.654725 4.728183 47 H 5.836451 9.726258 11.636699 3.489860 8.858515 48 H 4.844870 7.624241 9.842377 3.491385 7.138892 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529694 3.904931 3.062976 0.000000 15 C 1.502646 2.888814 3.853586 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834949 4.485678 17 C 3.557542 3.637759 1.395858 3.607819 4.888575 18 C 3.664765 4.395249 5.858879 4.277800 2.217102 19 C 4.446224 4.371111 2.449747 4.857965 5.827526 20 C 4.737411 4.794628 2.440110 4.672668 6.149491 21 C 4.802089 2.524083 3.400172 5.990762 5.397266 22 C 3.912928 4.498502 6.152174 4.781134 2.437327 23 C 5.073049 5.064666 2.795423 5.185900 6.520191 24 C 4.923491 5.515777 6.979302 5.317821 3.577567 25 C 5.569851 3.465016 4.005104 6.469065 6.135271 26 C 6.153292 6.670666 8.285590 6.582115 4.722028 27 C 5.198004 5.745914 6.965646 5.365487 4.114060 28 C 7.343012 7.795140 9.378949 7.654608 5.969860 29 C 6.559491 7.017086 8.230586 6.632015 5.499621 30 C 7.520443 7.948997 9.357842 7.679210 6.297675 31 C 8.893681 9.270982 10.651379 8.982514 7.708059 32 H 1.094941 2.808891 2.635777 2.155654 2.114347 33 H 2.845376 1.092520 3.455362 4.185108 2.616066 34 H 2.744120 1.088832 2.862892 4.219209 3.069567 35 H 2.163089 4.183808 3.525543 1.090954 2.737767 36 H 2.169414 4.235993 2.689352 1.093208 3.441912 37 H 2.165300 4.704546 4.009215 1.093104 2.733728 38 H 3.224881 2.417081 2.704772 3.783052 3.728846 39 H 3.740338 3.883481 2.130570 3.605698 4.904357 40 H 5.163488 5.049769 3.426916 5.645048 6.478220 41 H 5.619855 5.707834 3.426487 5.375247 7.004547 42 H 4.966320 2.862693 3.708400 6.236803 5.562458 43 H 4.949855 5.359206 7.150853 5.830835 3.498378 44 H 6.419633 4.447749 4.797360 7.182837 6.978977 45 H 6.339483 6.861267 8.568465 6.881839 4.849364 46 H 4.542868 5.128278 6.104206 4.615578 3.705921 47 H 8.284968 8.708874 10.371851 8.626563 6.868451 48 H 7.024477 7.442730 8.469436 6.967875 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617267 6.750254 0.000000 19 C 1.385749 2.785996 7.980437 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432164 4.094519 6.831725 4.141356 4.714068 22 C 6.644798 7.241507 1.373309 8.007145 8.521348 23 C 2.370477 2.387822 8.611751 1.388767 1.387875 24 C 7.876806 7.707785 1.467784 9.228702 9.083721 25 C 4.595904 4.086211 7.275277 5.192042 4.733809 26 C 9.103084 9.074956 2.508353 10.470046 10.447745 27 C 8.047271 7.457061 2.478026 9.345286 8.832445 28 C 10.288497 10.054788 3.777563 11.645439 11.437866 29 C 9.363048 8.615403 3.758024 10.640922 9.976633 30 C 10.408456 9.852929 4.267241 11.726625 11.228114 31 C 11.747800 11.061667 5.696007 13.049141 12.424066 32 H 2.754997 3.850913 4.315681 3.987147 4.823603 33 H 4.123103 4.469314 3.602984 5.447138 5.719570 34 H 2.910732 4.164712 4.700086 4.191947 5.160255 35 H 4.557912 3.809611 4.073062 5.580095 4.970305 36 H 3.372673 2.980541 5.339611 4.158644 3.833326 37 H 4.559701 4.612158 4.325563 5.527747 5.568754 38 H 3.982589 2.870654 4.855552 5.030650 4.182784 39 H 3.354582 1.084370 6.522739 3.870306 2.149735 40 H 2.154378 3.869789 8.648168 1.083839 3.414479 41 H 3.846172 2.167109 8.856423 3.404110 1.084593 42 H 3.338950 4.593278 7.099233 3.973382 5.092412 43 H 7.563111 8.277388 2.219313 8.917077 9.545822 44 H 5.476808 4.611403 7.992602 5.951928 5.145322 45 H 9.243338 9.483325 2.740965 10.615393 10.832426 46 H 7.267087 6.483114 2.664670 8.519186 7.846960 47 H 11.230656 11.092514 4.655797 12.597279 12.474855 48 H 9.689674 8.684216 4.627762 10.909219 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711854 8.831848 0.000000 24 C 7.848469 2.536774 9.743060 0.000000 25 C 2.089060 7.647822 5.229303 7.992531 0.000000 26 C 8.946674 3.031410 11.056982 1.403410 9.163905 27 C 7.965980 3.767663 9.666352 1.403456 7.754409 28 C 9.991013 4.412899 12.145602 2.424964 9.995992 29 C 9.119993 4.950960 10.888656 2.425607 8.716426 30 C 10.072099 5.213358 12.072661 2.799705 9.795279 31 C 11.306091 6.618451 13.332003 4.228496 10.879344 32 H 4.796140 4.234464 4.852511 5.688892 5.923528 33 H 3.248879 3.772380 6.102534 4.616770 3.889312 34 H 2.646589 4.486123 5.144085 5.965840 4.132300 35 H 6.302719 4.869313 5.724879 4.861533 6.450932 36 H 5.962131 5.803426 4.326560 6.374330 6.414025 37 H 6.875401 4.699025 5.950026 5.372838 7.496386 38 H 3.673162 5.579514 5.078934 5.530385 3.132640 39 H 4.561136 7.205011 3.375561 7.307946 4.113695 40 H 4.628866 8.526007 2.163879 9.961486 5.923756 41 H 5.526718 9.388181 2.146381 9.745332 5.212966 42 H 1.080777 6.913440 4.802118 8.234423 3.148975 43 H 7.577624 1.081162 9.804313 2.946045 8.441366 44 H 3.134277 8.478491 5.777515 8.573153 1.081169 45 H 9.129535 2.740622 11.320886 2.164255 9.571458 46 H 7.305471 4.027150 8.744226 2.147713 6.984351 47 H 10.875676 5.078811 13.146371 3.409895 10.940089 48 H 9.419660 5.892392 11.023346 3.410798 8.786225 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810998 6.132635 8.076687 7.510987 8.385687 33 H 5.720984 4.889187 6.811765 6.127425 6.989150 34 H 7.010707 6.408432 8.228692 7.720454 8.544507 35 H 6.183978 4.658828 7.121706 5.839241 6.976744 36 H 7.659742 6.338594 8.713619 7.572289 8.678396 37 H 6.511595 5.577266 7.608531 6.821633 7.746708 38 H 6.870221 5.151935 7.714888 6.226451 7.437763 39 H 8.702330 6.877811 9.573002 7.942251 9.238214 40 H 11.146298 10.185164 12.371081 11.508801 12.540423 41 H 11.132327 9.362311 12.046872 10.424764 11.728070 42 H 9.267867 8.513001 10.394461 9.725223 10.605068 43 H 2.929415 4.310472 4.261211 5.311819 5.293565 44 H 9.747139 8.184579 10.470845 9.027808 10.143956 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303157 3.305285 0.000000 34 H 9.906899 2.580052 1.778741 0.000000 35 H 8.216302 3.061734 4.281746 4.724169 0.000000 36 H 9.953355 2.502552 4.741056 4.523083 1.775829 37 H 9.053041 2.485087 4.904460 4.855806 1.774382 38 H 8.601977 4.033101 2.562094 3.473270 3.482406 39 H 10.377902 4.302685 4.507417 4.623820 3.485590 40 H 13.889899 4.520844 6.126349 4.664963 6.461773 41 H 12.858355 5.800971 6.571346 6.164230 5.526232 42 H 11.887075 4.723776 3.643590 2.545259 6.709001 43 H 6.627848 5.173381 4.588815 5.251773 5.931961 44 H 11.133442 6.856811 4.778918 5.183878 7.047015 45 H 4.583455 6.843941 5.938099 7.036794 6.643050 46 H 4.598775 5.559546 4.387142 5.894354 3.816405 47 H 2.672885 8.958307 7.709217 9.076268 8.137526 48 H 2.673323 8.039371 6.611432 8.245414 6.065166 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978950 4.819332 0.000000 39 H 3.120393 4.662392 2.400290 0.000000 40 H 4.973890 6.189573 6.007235 4.954067 0.000000 41 H 4.497756 6.267657 4.736811 2.502194 4.302630 42 H 6.196105 7.014376 4.497947 5.229208 4.223861 43 H 6.849702 5.676353 6.556632 8.259977 9.370416 44 H 7.089794 8.242463 3.651740 4.471468 6.714676 45 H 7.968635 6.712025 7.407887 9.222121 11.204166 46 H 5.511471 4.978152 4.227648 5.849164 9.409792 47 H 9.698667 8.516837 8.751715 10.635868 13.286633 48 H 7.819851 7.242117 6.308631 7.905742 11.833664 41 42 43 44 45 41 H 0.000000 42 H 5.994536 0.000000 43 H 10.431058 7.577726 0.000000 44 H 5.418942 4.165960 9.274589 0.000000 45 H 11.589067 9.329955 2.284375 10.237028 0.000000 46 H 8.332401 7.915392 4.775618 7.386103 4.298246 47 H 13.104347 11.234509 4.719094 11.424042 2.460391 48 H 10.350182 10.114426 6.331456 8.976861 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485894 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865634 0.0628940 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218438586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675566157 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2069. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2294 2029. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001056 -0.000001478 -0.000001094 2 9 0.000000623 -0.000000925 0.000000753 3 9 -0.000000922 0.000000874 0.000002022 4 8 -0.000000346 0.000000764 0.000000385 5 7 0.000000038 -0.000000063 0.000002180 6 7 -0.000000208 -0.000000320 -0.000001002 7 7 -0.000000084 0.000000242 0.000002375 8 7 0.000000133 -0.000000240 0.000003559 9 7 -0.000000881 0.000000738 -0.000002603 10 6 -0.000000513 0.000000031 0.000000791 11 6 0.000000291 -0.000000297 -0.000000742 12 6 0.000000527 -0.000000837 0.000000853 13 6 -0.000000194 0.000000362 0.000000819 14 6 -0.000000424 0.000000656 -0.000000953 15 6 0.000000480 -0.000000378 -0.000001202 16 6 0.000000529 -0.000000201 0.000001147 17 6 -0.000000488 0.000001041 0.000001343 18 6 0.000000630 -0.000000591 -0.000001458 19 6 -0.000000344 -0.000000051 0.000001235 20 6 -0.000000886 0.000001232 0.000001504 21 6 0.000000846 -0.000001047 0.000002489 22 6 0.000000788 -0.000001463 -0.000001594 23 6 0.000000075 0.000000757 0.000002109 24 6 0.000000156 -0.000000427 -0.000001868 25 6 0.000000178 0.000000112 0.000002801 26 6 0.000000411 -0.000000705 -0.000002390 27 6 -0.000000284 0.000000331 -0.000001319 28 6 0.000000082 -0.000000468 -0.000002649 29 6 -0.000000423 0.000000666 -0.000001773 30 6 -0.000000358 0.000000240 -0.000002205 31 6 -0.000000027 0.000000745 -0.000002721 32 1 0.000000369 -0.000000656 -0.000000429 33 1 0.000000464 -0.000000643 0.000000696 34 1 0.000000762 -0.000001055 0.000000900 35 1 -0.000000681 0.000000890 -0.000001104 36 1 -0.000000535 0.000000710 -0.000000840 37 1 -0.000000216 0.000000265 -0.000001878 38 1 -0.000000441 0.000000704 0.000001077 39 1 -0.000000990 0.000001457 0.000001064 40 1 0.000000432 -0.000000447 0.000001650 41 1 -0.000001164 0.000001840 0.000001861 42 1 0.000000868 -0.000001153 0.000002546 43 1 0.000001240 -0.000001854 -0.000001816 44 1 -0.000000475 0.000000782 0.000003565 45 1 0.000000867 -0.000001346 -0.000002416 46 1 -0.000000533 0.000000741 -0.000001239 47 1 0.000000484 -0.000000805 -0.000002854 48 1 -0.000000911 0.000001270 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000384 RMS 0.000000069 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 21 DE= -8.82D-11 DEPred=-5.36D-11 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.19D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00145 0.00297 0.00372 0.00395 0.00596 Eigenvalues --- 0.00771 0.01024 0.01301 0.01408 0.01516 Eigenvalues --- 0.01814 0.01859 0.01884 0.02047 0.02060 Eigenvalues --- 0.02108 0.02122 0.02129 0.02163 0.02169 Eigenvalues --- 0.02179 0.02182 0.02197 0.02202 0.02206 Eigenvalues --- 0.02223 0.02241 0.02245 0.02254 0.02265 Eigenvalues --- 0.02427 0.02480 0.02511 0.02782 0.04038 Eigenvalues --- 0.04852 0.05122 0.05214 0.05634 0.05640 Eigenvalues --- 0.05686 0.05762 0.06070 0.06652 0.06780 Eigenvalues --- 0.07910 0.08046 0.08480 0.09211 0.12603 Eigenvalues --- 0.14960 0.15293 0.15903 0.15961 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16061 0.16102 0.16254 0.16453 0.17066 Eigenvalues --- 0.17415 0.19319 0.20494 0.21962 0.22182 Eigenvalues --- 0.22661 0.22801 0.23445 0.23934 0.24216 Eigenvalues --- 0.24509 0.24653 0.24858 0.24996 0.25066 Eigenvalues --- 0.25225 0.25269 0.25873 0.26470 0.27674 Eigenvalues --- 0.27856 0.28842 0.29650 0.31168 0.32081 Eigenvalues --- 0.32797 0.33547 0.34217 0.34452 0.34461 Eigenvalues --- 0.34582 0.34632 0.34833 0.35175 0.35341 Eigenvalues --- 0.35351 0.35410 0.35463 0.35499 0.35551 Eigenvalues --- 0.35606 0.35888 0.35933 0.36073 0.36255 Eigenvalues --- 0.36858 0.41321 0.41564 0.42281 0.42651 Eigenvalues --- 0.42936 0.44558 0.44838 0.45262 0.46087 Eigenvalues --- 0.46520 0.46863 0.47387 0.47522 0.48041 Eigenvalues --- 0.49068 0.49352 0.49600 0.49934 0.52071 Eigenvalues --- 0.52615 0.53833 0.55088 0.56480 0.61168 Eigenvalues --- 0.65198 0.65602 1.26541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-4.45429940D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66498 0.33502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 -0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 -0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 0.00000 2.09135 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89660 -0.00000 0.00000 -0.00000 -0.00000 1.89660 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89407 A36 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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 0.000017 0.000004 NO Predicted change in Energy=-1.107037D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641772 2.626060 2 9 0 -3.561105 -1.002389 1.756603 3 9 0 -6.955656 -0.902753 -1.472358 4 8 0 -0.769954 0.268934 -1.209498 5 7 0 -2.130604 1.985610 0.760055 6 7 0 1.554258 -1.071639 0.258286 7 7 0 -1.849545 2.695009 -0.354495 8 7 0 -3.718460 3.485808 0.630260 9 7 0 8.607259 0.942486 -1.740256 10 6 0 -1.496283 -0.218688 -0.105510 11 6 0 -0.874467 -1.586284 0.302042 12 6 0 -1.374052 0.792760 1.062275 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802692 -2.538977 -0.892607 15 6 0 0.487233 -1.411455 0.912904 16 6 0 -3.933903 -0.794975 0.471500 17 6 0 -3.418637 -0.215447 -1.772593 18 6 0 2.653124 -0.967876 1.079330 19 6 0 -5.274816 -0.964039 0.165443 20 6 0 -4.753964 -0.374374 -2.131852 21 6 0 -3.251861 2.459118 1.323197 22 6 0 2.408395 -1.240006 2.402973 23 6 0 -5.662024 -0.746220 -1.150345 24 6 0 3.939739 -0.572673 0.493817 25 6 0 -2.830388 3.583199 -0.386474 26 6 0 5.137015 -0.648878 1.222022 27 6 0 3.977528 -0.103068 -0.828201 28 6 0 6.339009 -0.258813 0.653341 29 6 0 5.174318 0.288173 -1.408373 30 6 0 6.362754 0.213474 -0.667785 31 6 0 7.599847 0.615128 -1.259160 32 1 0 -1.534436 -2.011545 1.065253 33 1 0 -0.322341 1.061067 1.186836 34 1 0 -1.753670 0.384208 1.997438 35 1 0 -0.131601 -2.137486 -1.653278 36 1 0 -1.793627 -2.675196 -1.333737 37 1 0 -0.427028 -3.514988 -0.574556 38 1 0 -0.980846 1.219543 -1.284111 39 1 0 -2.686659 0.069147 -2.520304 40 1 0 -5.989029 -1.252744 0.927845 41 1 0 -5.091598 -0.214717 -3.150113 42 1 0 -3.676735 2.036326 2.222534 43 1 0 3.091389 -1.216019 3.240741 44 1 0 -2.896484 4.326355 -1.168956 45 1 0 5.135845 -1.027365 2.239265 46 1 0 3.050990 -0.047899 -1.389639 47 1 0 7.261724 -0.322003 1.221118 48 1 0 5.196950 0.653387 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766253 4.686052 0.000000 4 O 4.549466 4.266677 6.301179 0.000000 5 N 4.998522 3.459418 6.050407 2.945756 0.000000 6 N 2.562240 5.330731 8.685752 3.058347 4.814224 7 N 5.872977 4.588782 6.345540 2.789692 1.350728 8 N 7.093380 4.630045 5.844647 4.735681 2.188317 9 N 9.346143 12.809357 15.674214 9.416342 11.074356 10 C 3.816997 2.888795 5.669301 1.408587 2.451631 11 C 2.840745 3.110419 6.371543 2.395310 3.813932 12 C 3.594300 2.913392 6.360301 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121682 6.393146 2.825926 4.996652 15 C 1.749682 4.155503 7.832295 2.984764 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326680 17 C 6.231272 3.618674 3.615665 2.750859 3.594160 18 C 2.537152 6.251123 9.942032 4.299523 5.631081 19 C 6.550693 2.338817 2.347631 4.868723 4.352018 20 C 7.391095 4.115507 2.358297 4.139676 4.562310 21 C 5.881800 3.502214 5.730218 4.167890 1.341102 22 C 1.712962 6.009093 10.139891 5.042693 5.805712 23 C 7.502192 3.595807 1.342267 4.996637 4.856279 24 C 3.976361 7.618527 11.076300 5.078464 6.592781 25 C 7.018109 5.114131 6.190375 3.988371 2.087228 26 C 4.704354 8.721700 12.391805 6.453446 7.744174 27 C 4.966229 8.020036 10.981300 4.777275 6.647888 28 C 6.078595 9.989112 13.478923 7.367906 8.762601 29 C 6.285157 9.380311 12.188464 5.947629 7.806744 30 C 6.760331 10.287806 13.389300 7.153465 8.792970 31 C 8.185126 11.673818 14.635986 8.377105 10.031806 32 H 2.798064 2.367224 6.087571 3.310515 4.052877 33 H 3.247205 3.882278 7.411395 2.563249 2.075268 34 H 3.287764 2.290736 6.384074 3.356400 2.058563 35 H 4.398894 4.967619 6.937221 2.528892 5.178814 36 H 4.822854 3.933505 5.459608 3.119494 5.120608 37 H 3.893291 4.644340 7.088921 3.852118 5.911001 38 H 5.147907 4.565157 6.343337 0.976575 2.467270 39 H 6.424917 4.494973 4.501902 2.330640 3.839634 40 H 6.968554 2.577660 2.611098 5.841445 5.040092 41 H 8.343928 5.199874 2.600571 4.761986 5.375718 42 H 5.775824 3.076402 5.748193 4.832379 2.128834 43 H 2.450049 6.819383 11.102007 6.076157 6.608589 44 H 7.961005 6.115237 6.626650 4.581095 3.128377 45 H 4.437414 8.710369 12.648955 6.960806 8.004209 46 H 4.891118 7.384422 10.043434 3.838287 5.967014 47 H 6.783150 10.857408 14.481919 8.412191 9.682638 48 H 7.108836 9.847550 12.289216 6.102607 8.102188 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979273 2.255649 0.000000 9 N 7.602347 10.692821 12.806685 0.000000 10 C 3.188366 2.945576 4.382091 10.300596 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563339 2.419066 3.596581 10.368373 1.549739 13 C 4.629668 3.311495 4.123616 11.727955 1.531760 14 C 3.005470 5.364707 6.864319 10.069075 2.546435 15 C 1.297129 4.891817 6.461496 8.860875 2.528675 16 C 5.499265 4.148108 4.289140 12.852679 2.570416 17 C 5.439414 3.597750 4.422996 12.081557 2.544528 18 C 1.375640 5.978847 7.786787 6.859393 4.379807 19 C 6.830553 5.038993 4.737029 14.141376 3.860864 20 C 6.781785 4.584295 4.858245 13.431670 3.839634 21 C 6.057975 2.199269 1.323619 12.341946 3.506266 22 C 2.314645 6.420127 7.938148 7.768881 4.752062 23 C 7.359678 5.197155 4.985785 14.380965 4.327050 24 C 2.448461 6.701731 8.668213 5.391895 5.480405 25 C 6.427157 1.323615 1.353480 11.816338 4.038951 26 C 3.734122 7.904367 9.791081 4.832196 6.778500 27 C 2.826804 6.481390 8.615996 4.833160 5.522523 28 C 4.869353 8.763174 10.731981 3.509612 7.872056 29 C 4.210899 7.499211 9.667595 3.510464 6.815517 30 C 5.062682 8.584755 10.678201 2.592191 7.890968 31 C 6.457319 9.717784 11.828558 1.163398 9.206831 32 H 3.327860 4.926117 5.931280 10.929371 2.141606 33 H 2.988689 2.716214 4.209842 9.397855 2.164734 34 H 4.010802 3.298573 3.917844 11.028639 2.202753 35 H 2.762649 5.290669 7.049933 9.266146 2.817753 36 H 4.039092 5.459042 6.746869 11.019587 2.762496 37 H 3.254086 6.374640 7.829192 10.141315 3.496985 38 H 3.749034 1.948287 4.036745 9.602947 1.929582 39 H 5.196858 3.505230 4.760698 11.354460 2.707596 40 H 7.575110 5.862122 5.262880 14.999647 4.724601 41 H 7.517906 5.176185 5.465402 13.819750 4.711254 42 H 6.393826 3.227006 2.153619 12.953636 3.906309 43 H 3.358371 7.254978 8.677318 7.739140 5.765310 44 H 7.140340 2.102550 2.149266 12.004709 4.873284 45 H 4.093165 8.329426 10.067589 5.636276 7.080752 46 H 2.450287 5.710544 7.898895 5.654726 4.728197 47 H 5.836451 9.726260 11.636708 3.489861 8.858516 48 H 4.844868 7.624288 9.842430 3.491386 7.138905 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834946 4.485680 17 C 3.557542 3.637759 1.395858 3.607816 4.888574 18 C 3.664765 4.395257 5.858881 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857962 5.827528 20 C 4.737411 4.794628 2.440110 4.672664 6.149490 21 C 4.802086 2.524083 3.400165 5.990757 5.397268 22 C 3.912928 4.498502 6.152173 4.781135 2.437327 23 C 5.073049 5.064667 2.795423 5.185896 6.520191 24 C 4.923491 5.515789 6.979305 5.317817 3.577567 25 C 5.569850 3.465016 4.005099 6.469062 6.135272 26 C 6.153293 6.670670 8.285590 6.582116 4.722029 27 C 5.198003 5.745939 6.965651 5.365473 4.114059 28 C 7.343012 7.795149 9.378950 7.654606 5.969861 29 C 6.559490 7.017112 8.230592 6.632001 5.499620 30 C 7.520443 7.949015 9.357846 7.679202 6.297675 31 C 8.893681 9.271002 10.651383 8.982505 7.708059 32 H 1.094941 2.808890 2.635780 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616068 34 H 2.744121 1.088832 2.862894 4.219210 3.069571 35 H 2.163088 4.183809 3.525538 1.090954 2.737767 36 H 2.169414 4.235993 2.689350 1.093208 3.441912 37 H 2.165300 4.704547 4.009214 1.093104 2.733727 38 H 3.224881 2.417081 2.704770 3.783053 3.728844 39 H 3.740338 3.883481 2.130571 3.605696 4.904354 40 H 5.163489 5.049769 3.426916 5.645045 6.478224 41 H 5.619854 5.707834 3.426487 5.375243 7.004545 42 H 4.966316 2.862692 3.708392 6.236796 5.562459 43 H 4.949855 5.359205 7.150853 5.830836 3.498378 44 H 6.419632 4.447750 4.797356 7.182835 6.978978 45 H 6.339486 6.861263 8.568464 6.881847 4.849366 46 H 4.542865 5.128312 6.104214 4.615558 3.705919 47 H 8.284969 8.708878 10.371851 8.626565 6.868452 48 H 7.024475 7.442762 8.469444 6.967856 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750252 0.000000 19 C 1.385749 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432155 4.094512 6.831735 4.141346 4.714060 22 C 6.644802 7.241504 1.373309 8.007149 8.521347 23 C 2.370477 2.387822 8.611752 1.388767 1.387875 24 C 7.876811 7.707784 1.467784 9.228706 9.083718 25 C 4.595897 4.086206 7.275285 5.192034 4.733801 26 C 9.103087 9.074953 2.508354 10.470049 10.447742 27 C 8.047279 7.457061 2.478026 9.345291 8.832444 28 C 10.288501 10.054785 3.777563 11.645442 11.437863 29 C 9.363056 8.615403 3.758024 10.640927 9.976631 30 C 10.408462 9.852928 4.267242 11.726629 11.228111 31 C 11.747806 11.061666 5.696007 13.049146 12.424064 32 H 2.755001 3.850916 4.315681 3.987150 4.823606 33 H 4.123103 4.469313 3.602993 5.447138 5.719569 34 H 2.910734 4.164713 4.700095 4.191950 5.160257 35 H 4.557908 3.809603 4.073061 5.580088 4.970296 36 H 3.372669 2.980540 5.339609 4.158639 3.833323 37 H 4.559701 4.612156 4.325558 5.527747 5.568752 38 H 3.982587 2.870651 4.855553 5.030647 4.182781 39 H 3.354582 1.084370 6.522734 3.870306 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338940 4.593271 7.099244 3.973371 5.092404 43 H 7.563115 8.277385 2.219313 8.917081 9.545821 44 H 5.476801 4.611398 7.992610 5.951920 5.145314 45 H 9.243340 9.483321 2.740965 10.615395 10.832423 46 H 7.267096 6.483116 2.664670 8.519192 7.846959 47 H 11.230659 11.092510 4.655797 12.597281 12.474851 48 H 9.689683 8.684217 4.627762 10.909225 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711845 8.831849 0.000000 24 C 7.848486 2.536774 9.743061 0.000000 25 C 2.089060 7.647822 5.229295 7.992547 0.000000 26 C 8.946682 3.031410 11.056982 1.403410 9.163911 27 C 7.966014 3.767664 9.666353 1.403456 7.754444 28 C 9.991028 4.412899 12.145601 2.424964 9.996005 29 C 9.120031 4.950961 10.888657 2.425607 8.716466 30 C 10.072127 5.213359 12.072661 2.799705 9.795307 31 C 11.306123 6.618452 13.332004 4.228497 10.879376 32 H 4.796136 4.234464 4.852515 5.688891 5.923527 33 H 3.248881 3.772380 6.102533 4.616786 3.889313 34 H 2.646588 4.486125 5.144087 5.965853 4.132300 35 H 6.302714 4.869315 5.724870 4.861529 6.450929 36 H 5.962124 5.803427 4.326555 6.374327 6.414023 37 H 6.875397 4.699026 5.950024 5.372829 7.496384 38 H 3.673161 5.579510 5.078931 5.530391 3.132639 39 H 4.561131 7.205006 3.375561 7.307941 4.113691 40 H 4.628856 8.526013 2.163879 9.961491 5.923748 41 H 5.526711 9.388178 2.146381 9.745328 5.212959 42 H 1.080777 6.913445 4.802108 8.234441 3.148975 43 H 7.577627 1.081162 9.804315 2.946046 8.441364 44 H 3.134277 8.478490 5.777505 8.573169 1.081169 45 H 9.129532 2.740620 11.320886 2.164255 9.571451 46 H 7.305514 4.027152 8.744228 2.147713 6.984398 47 H 10.875685 5.078810 13.146370 3.409895 10.940095 48 H 9.419707 5.892394 11.023347 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132634 8.076687 7.510986 8.385687 33 H 5.720990 4.889218 6.811775 6.127457 6.989172 34 H 7.010712 6.408456 8.228702 7.720478 8.544525 35 H 6.183981 4.658814 7.121706 5.839227 6.976737 36 H 7.659744 6.338583 8.713619 7.572277 8.678390 37 H 6.511594 5.577243 7.608526 6.821610 7.746693 38 H 6.870221 5.151954 7.714890 6.226470 7.437775 39 H 8.702324 6.877808 9.572996 7.942248 9.238210 40 H 11.146303 10.185171 12.371086 11.508808 12.540429 41 H 11.132322 9.362307 12.046866 10.424758 11.728064 42 H 9.267877 8.513033 10.394478 9.725259 10.605097 43 H 2.929414 4.310475 4.261211 5.311822 5.293567 44 H 9.747145 8.184616 10.470857 9.027849 10.143985 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303181 3.305285 0.000000 34 H 9.906918 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281749 4.724170 0.000000 36 H 9.953348 2.502551 4.741058 4.523082 1.775829 37 H 9.053025 2.485088 4.904461 4.855807 1.774381 38 H 8.601990 4.033101 2.562093 3.473270 3.482405 39 H 10.377898 4.302687 4.507415 4.623822 3.485582 40 H 13.889906 4.520847 6.126349 4.664965 6.461767 41 H 12.858348 5.800974 6.571344 6.164232 5.526222 42 H 11.887106 4.723771 3.643592 2.545259 6.708994 43 H 6.627850 5.173381 4.588813 5.251774 5.931964 44 H 11.133476 6.856810 4.778919 5.183879 7.047013 45 H 4.583455 6.843944 5.938093 7.036792 6.643060 46 H 4.598775 5.559544 4.387185 5.894384 3.816381 47 H 2.672885 8.958308 7.709222 9.076273 8.137530 48 H 2.673323 8.039369 6.611471 8.245444 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978953 4.819332 0.000000 39 H 3.120395 4.662391 2.400287 0.000000 40 H 4.973884 6.189573 6.007233 4.954067 0.000000 41 H 4.497754 6.267654 4.736808 2.502194 4.302630 42 H 6.196095 7.014371 4.497945 5.229202 4.223849 43 H 6.849703 5.676355 6.556627 8.259972 9.370423 44 H 7.089793 8.242462 3.651740 4.471464 6.714667 45 H 7.968643 6.712035 7.407880 9.222115 11.204171 46 H 5.511454 4.978119 4.227676 5.849163 9.409799 47 H 9.698669 8.516837 8.751714 10.635862 13.286638 48 H 7.819835 7.242086 6.308658 7.905741 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994528 0.000000 43 H 10.431055 7.577731 0.000000 44 H 5.418934 4.165960 9.274587 0.000000 45 H 11.589063 9.329955 2.284370 10.237021 0.000000 46 H 8.332397 7.915433 4.775621 7.386152 4.298246 47 H 13.104340 11.234520 4.719093 11.424048 2.460390 48 H 10.350176 10.114471 6.331459 8.976917 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485894 4.306579 0.000000 Symmetry turned off 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 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217103557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674230869 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 3.19D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001004 -0.000001426 -0.000001042 2 9 0.000000659 -0.000000947 0.000000796 3 9 -0.000000819 0.000000893 0.000002058 4 8 -0.000000262 0.000000788 0.000000355 5 7 0.000000175 -0.000000220 0.000001941 6 7 -0.000000089 -0.000000230 -0.000000989 7 7 -0.000000117 0.000000152 0.000002222 8 7 0.000000145 -0.000000275 0.000003231 9 7 -0.000000746 0.000000795 -0.000002667 10 6 -0.000000430 0.000000066 0.000000735 11 6 0.000000242 -0.000000235 -0.000000648 12 6 0.000000502 -0.000000747 0.000000856 13 6 -0.000000208 0.000000305 0.000000934 14 6 -0.000000433 0.000000596 -0.000000989 15 6 0.000000418 -0.000000504 -0.000001225 16 6 0.000000410 -0.000000207 0.000001110 17 6 -0.000000627 0.000001045 0.000001206 18 6 0.000000649 -0.000000604 -0.000001398 19 6 -0.000000310 -0.000000032 0.000001220 20 6 -0.000000921 0.000001230 0.000001575 21 6 0.000000826 -0.000000884 0.000002699 22 6 0.000000839 -0.000001480 -0.000001710 23 6 0.000000019 0.000000729 0.000002051 24 6 0.000000041 -0.000000385 -0.000001876 25 6 0.000000150 0.000000212 0.000003163 26 6 0.000000483 -0.000000735 -0.000002378 27 6 -0.000000288 0.000000357 -0.000001387 28 6 0.000000180 -0.000000457 -0.000002652 29 6 -0.000000450 0.000000682 -0.000001730 30 6 -0.000000272 0.000000243 -0.000002202 31 6 -0.000000316 0.000000641 -0.000002586 32 1 0.000000354 -0.000000625 -0.000000464 33 1 0.000000454 -0.000000623 0.000000716 34 1 0.000000760 -0.000001101 0.000000919 35 1 -0.000000649 0.000000908 -0.000001131 36 1 -0.000000534 0.000000727 -0.000000818 37 1 -0.000000227 0.000000291 -0.000001844 38 1 -0.000000393 0.000000735 0.000001100 39 1 -0.000000976 0.000001435 0.000001077 40 1 0.000000425 -0.000000446 0.000001650 41 1 -0.000001174 0.000001837 0.000001849 42 1 0.000000811 -0.000001194 0.000002629 43 1 0.000001237 -0.000001855 -0.000001839 44 1 -0.000000431 0.000000696 0.000003593 45 1 0.000000867 -0.000001370 -0.000002432 46 1 -0.000000506 0.000000750 -0.000001214 47 1 0.000000456 -0.000000823 -0.000002877 48 1 -0.000000926 0.000001291 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000054 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 22 DE= 2.20D-10 DEPred=-1.11D-11 R=-1.98D+01 Trust test=-1.98D+01 RLast= 4.45D-05 DXMaxT set to 7.50D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00155 0.00290 0.00374 0.00395 0.00591 Eigenvalues --- 0.00774 0.01021 0.01258 0.01401 0.01517 Eigenvalues --- 0.01816 0.01862 0.01883 0.02046 0.02060 Eigenvalues --- 0.02119 0.02123 0.02129 0.02163 0.02169 Eigenvalues --- 0.02175 0.02180 0.02197 0.02202 0.02204 Eigenvalues --- 0.02223 0.02241 0.02244 0.02254 0.02265 Eigenvalues --- 0.02428 0.02478 0.02511 0.02782 0.04038 Eigenvalues --- 0.04849 0.05113 0.05227 0.05627 0.05639 Eigenvalues --- 0.05687 0.05766 0.06057 0.06647 0.06762 Eigenvalues --- 0.07883 0.08031 0.08474 0.09214 0.12630 Eigenvalues --- 0.14936 0.15320 0.15902 0.15967 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16013 Eigenvalues --- 0.16046 0.16108 0.16236 0.16467 0.17029 Eigenvalues --- 0.17362 0.19374 0.20486 0.21932 0.22172 Eigenvalues --- 0.22655 0.22776 0.23432 0.23921 0.24159 Eigenvalues --- 0.24502 0.24665 0.24835 0.24995 0.25053 Eigenvalues --- 0.25247 0.25262 0.25870 0.26441 0.27678 Eigenvalues --- 0.27934 0.28797 0.29644 0.31210 0.32047 Eigenvalues --- 0.32798 0.33545 0.34213 0.34452 0.34453 Eigenvalues --- 0.34589 0.34623 0.34846 0.35169 0.35341 Eigenvalues --- 0.35353 0.35416 0.35472 0.35508 0.35544 Eigenvalues --- 0.35561 0.35891 0.35945 0.36040 0.36300 Eigenvalues --- 0.36857 0.41212 0.41554 0.42299 0.42727 Eigenvalues --- 0.43120 0.44618 0.44861 0.45213 0.45991 Eigenvalues --- 0.46523 0.46825 0.47339 0.47476 0.47907 Eigenvalues --- 0.48553 0.49086 0.49484 0.49892 0.52078 Eigenvalues --- 0.52620 0.53803 0.55164 0.56449 0.60820 Eigenvalues --- 0.65108 0.65836 1.26422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.52635744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55394321D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.433644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641767 2.626063 2 9 0 -3.561104 -1.002389 1.756604 3 9 0 -6.955657 -0.902756 -1.472354 4 8 0 -0.769953 0.268931 -1.209498 5 7 0 -2.130602 1.985610 0.760050 6 7 0 1.554257 -1.071639 0.258287 7 7 0 -1.849540 2.695007 -0.354502 8 7 0 -3.718458 3.485809 0.630247 9 7 0 8.607257 0.942491 -1.740254 10 6 0 -1.496284 -0.218690 -0.105510 11 6 0 -0.874468 -1.586284 0.302045 12 6 0 -1.374052 0.792761 1.062273 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802693 -2.538980 -0.892602 15 6 0 0.487233 -1.411454 0.912906 16 6 0 -3.933903 -0.794976 0.471502 17 6 0 -3.418639 -0.215450 -1.772592 18 6 0 2.653124 -0.967876 1.079331 19 6 0 -5.274816 -0.964041 0.165445 20 6 0 -4.753966 -0.374377 -2.131850 21 6 0 -3.251860 2.459121 1.323188 22 6 0 2.408395 -1.240004 2.402974 23 6 0 -5.662025 -0.746222 -1.150342 24 6 0 3.939738 -0.572673 0.493818 25 6 0 -2.830382 3.583198 -0.386484 26 6 0 5.137018 -0.648899 1.222015 27 6 0 3.977524 -0.103047 -0.828193 28 6 0 6.339011 -0.258832 0.653334 29 6 0 5.174313 0.288196 -1.408364 30 6 0 6.362753 0.213477 -0.667784 31 6 0 7.599845 0.615132 -1.259158 32 1 0 -1.534436 -2.011545 1.065256 33 1 0 -0.322341 1.061068 1.186834 34 1 0 -1.753671 0.384211 1.997437 35 1 0 -0.131604 -2.137489 -1.653276 36 1 0 -1.793629 -2.675201 -1.333731 37 1 0 -0.427027 -3.514989 -0.574552 38 1 0 -0.980842 1.219540 -1.284111 39 1 0 -2.686661 0.069144 -2.520304 40 1 0 -5.989028 -1.252746 0.927849 41 1 0 -5.091601 -0.214721 -3.150111 42 1 0 -3.676738 2.036331 2.222524 43 1 0 3.091389 -1.216013 3.240742 44 1 0 -2.896475 4.326352 -1.168968 45 1 0 5.135850 -1.027404 2.239251 46 1 0 3.050983 -0.047862 -1.389626 47 1 0 7.261728 -0.322038 1.221106 48 1 0 5.196943 0.653427 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549465 4.266677 6.301181 0.000000 5 N 4.998520 3.459421 6.050409 2.945755 0.000000 6 N 2.562240 5.330729 8.685752 3.058346 4.814222 7 N 5.872974 4.588786 6.345544 2.789690 1.350727 8 N 7.093379 4.630050 5.844646 4.735678 2.188317 9 N 9.346143 12.809355 15.674215 9.416340 11.074351 10 C 3.816996 2.888795 5.669301 1.408588 2.451631 11 C 2.840745 3.110416 6.371543 2.395309 3.813932 12 C 3.594298 2.913392 6.360301 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952527 4.121678 6.393145 2.825926 4.996651 15 C 1.749683 4.155501 7.832295 2.984763 4.291442 16 C 5.232138 1.354063 3.594606 3.737410 3.326682 17 C 6.231273 3.618673 3.615665 2.750861 3.594159 18 C 2.537152 6.251121 9.942032 4.299521 5.631080 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562309 21 C 5.881799 3.502218 5.730217 4.167887 1.341102 22 C 1.712962 6.009091 10.139891 5.042691 5.805712 23 C 7.502191 3.595806 1.342267 4.996639 4.856280 24 C 3.976361 7.618524 11.076300 5.078462 6.592779 25 C 7.018106 5.114137 6.190379 3.988368 2.087228 26 C 4.704354 8.721701 12.391806 6.453447 7.744182 27 C 4.966228 8.020031 10.981299 4.777269 6.647872 28 C 6.078595 9.989112 13.478924 7.367907 8.762606 29 C 6.285156 9.380306 12.188464 5.947623 7.806730 30 C 6.760330 10.287804 13.389300 7.153462 8.792966 31 C 8.185125 11.673816 14.635986 8.377103 10.031801 32 H 2.798064 2.367221 6.087570 3.310515 4.052877 33 H 3.247202 3.882278 7.411395 2.563248 2.075267 34 H 3.287764 2.290736 6.384073 3.356400 2.058564 35 H 4.398896 4.967615 6.937218 2.528890 5.178811 36 H 4.822854 3.933502 5.459608 3.119497 5.120609 37 H 3.893292 4.644339 7.088923 3.852117 5.911001 38 H 5.147903 4.565158 6.343343 0.976575 2.467267 39 H 6.424918 4.494973 4.501902 2.330643 3.839631 40 H 6.968552 2.577660 2.611099 5.841446 5.040094 41 H 8.343928 5.199874 2.600570 4.761989 5.375716 42 H 5.775825 3.076406 5.748188 4.832377 2.128835 43 H 2.450049 6.819382 11.102007 6.076155 6.608587 44 H 7.961002 6.115242 6.626656 4.581092 3.128377 45 H 4.437415 8.710372 12.648956 6.960809 8.004225 46 H 4.891117 7.384415 10.043433 3.838276 5.966988 47 H 6.783150 10.857409 14.481920 8.412193 9.682649 48 H 7.108834 9.847544 12.289214 6.102598 8.102165 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979270 2.255649 0.000000 9 N 7.602348 10.692812 12.806677 0.000000 10 C 3.188365 2.945575 4.382089 10.300595 0.000000 11 C 2.483039 4.439738 5.824270 10.023412 1.556622 12 C 3.563338 2.419066 3.596581 10.368370 1.549739 13 C 4.629667 3.311496 4.123614 11.727955 1.531760 14 C 3.005471 5.364705 6.864316 10.069077 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528675 16 C 5.499264 4.148112 4.289142 12.852678 2.570415 17 C 5.439414 3.597751 4.422990 12.081558 2.544528 18 C 1.375640 5.978843 7.786786 6.859392 4.379807 19 C 6.830552 5.038997 4.737030 14.141375 3.860864 20 C 6.781786 4.584297 4.858240 13.431670 3.839634 21 C 6.057973 2.199269 1.323619 12.341940 3.506265 22 C 2.314645 6.420124 7.938148 7.768881 4.752062 23 C 7.359678 5.197159 4.985784 14.380965 4.327050 24 C 2.448461 6.701725 8.668210 5.391895 5.480404 25 C 6.427153 1.323615 1.353480 11.816328 4.038950 26 C 3.734120 7.904372 9.791090 4.832196 6.778502 27 C 2.826806 6.481370 8.615977 4.833160 5.522519 28 C 4.869352 8.763177 10.731987 3.509612 7.872058 29 C 4.210901 7.499192 9.667577 3.510463 6.815514 30 C 5.062683 8.584747 10.678195 2.592191 7.890968 31 C 6.457319 9.717776 11.828551 1.163398 9.206830 32 H 3.327860 4.926117 5.931280 10.929371 2.141607 33 H 2.988688 2.716213 4.209842 9.397852 2.164734 34 H 4.010802 3.298573 3.917844 11.028637 2.202753 35 H 2.762651 5.290664 7.049927 9.266150 2.817751 36 H 4.039093 5.459043 6.746867 11.019591 2.762497 37 H 3.254085 6.374639 7.829191 10.141315 3.496985 38 H 3.749030 1.948284 4.036742 9.602940 1.929582 39 H 5.196859 3.505228 4.760691 11.354461 2.707597 40 H 7.575108 5.862127 5.262884 14.999645 4.724601 41 H 7.517906 5.176186 5.465396 13.819752 4.711254 42 H 6.393826 3.227006 2.153619 12.953633 3.906307 43 H 3.358371 7.254974 8.677317 7.739138 5.765310 44 H 7.140336 2.102550 2.149266 12.004697 4.873283 45 H 4.093162 8.329440 10.067609 5.636276 7.080757 46 H 2.450291 5.710511 7.898864 5.654725 4.728189 47 H 5.836450 9.726269 11.636722 3.489861 8.858519 48 H 4.844870 7.624260 9.842401 3.491386 7.138899 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834945 4.485679 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664766 4.395256 5.858881 4.277799 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737411 4.794628 2.440110 4.672665 6.149490 21 C 4.802086 2.524083 3.400163 5.990756 5.397267 22 C 3.912928 4.498502 6.152174 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515788 6.979304 5.317817 3.577567 25 C 5.569849 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670677 8.285592 6.582111 4.722027 27 C 5.198005 5.745929 6.965648 5.365482 4.114060 28 C 7.343011 7.795154 9.378951 7.654602 5.969860 29 C 6.559492 7.017102 8.230589 6.632009 5.499621 30 C 7.520443 7.949013 9.357845 7.679204 6.297676 31 C 8.893682 9.270999 10.651382 8.982507 7.708059 32 H 1.094942 2.808890 2.635780 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185109 2.616067 34 H 2.744122 1.088832 2.862893 4.219210 3.069572 35 H 2.163088 4.183808 3.525535 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165300 4.704547 4.009215 1.093104 2.733727 38 H 3.224881 2.417080 2.704774 3.783053 3.728842 39 H 3.740340 3.883481 2.130571 3.605698 4.904356 40 H 5.163487 5.049769 3.426916 5.645043 6.478222 41 H 5.619855 5.707834 3.426487 5.375244 7.004546 42 H 4.966316 2.862693 3.708389 6.236795 5.562460 43 H 4.949856 5.359204 7.150853 5.830837 3.498378 44 H 6.419631 4.447750 4.797357 7.182833 6.978976 45 H 6.339483 6.861275 8.568467 6.881836 4.849364 46 H 4.542869 5.128293 6.104208 4.615574 3.705922 47 H 8.284967 8.708887 10.371853 8.626557 6.868450 48 H 7.024478 7.442747 8.469439 6.967868 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750253 0.000000 19 C 1.385750 2.785996 7.980440 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432157 4.094508 6.831735 4.141347 4.714056 22 C 6.644801 7.241505 1.373309 8.007148 8.521347 23 C 2.370476 2.387822 8.611751 1.388766 1.387875 24 C 7.876810 7.707784 1.467783 9.228705 9.083719 25 C 4.595901 4.086204 7.275282 5.192039 4.733802 26 C 9.103088 9.074955 2.508353 10.470050 10.447743 27 C 8.047275 7.457060 2.478026 9.345288 8.832443 28 C 10.288502 10.054786 3.777563 11.645443 11.437864 29 C 9.363053 8.615401 3.758024 10.640925 9.976631 30 C 10.408461 9.852928 4.267242 11.726629 11.228112 31 C 11.747805 11.061667 5.696007 13.049145 12.424064 32 H 2.754999 3.850917 4.315681 3.987150 4.823606 33 H 4.123103 4.469313 3.602993 5.447138 5.719569 34 H 2.910734 4.164713 4.700096 4.191949 5.160256 35 H 4.557904 3.809601 4.073063 5.580085 4.970294 36 H 3.372667 2.980543 5.339610 4.158637 3.833325 37 H 4.559701 4.612158 4.325557 5.527747 5.568754 38 H 3.982590 2.870656 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522736 3.870306 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593265 7.099246 3.973369 5.092397 43 H 7.563114 8.277386 2.219312 8.917081 9.545821 44 H 5.476806 4.611397 7.992606 5.951926 5.145316 45 H 9.243342 9.483324 2.740965 10.615397 10.832425 46 H 7.267091 6.483113 2.664670 8.519188 7.846957 47 H 11.230660 11.092512 4.655797 12.597283 12.474853 48 H 9.689678 8.684215 4.627762 10.909221 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711843 8.831849 0.000000 24 C 7.848485 2.536774 9.743060 0.000000 25 C 2.089060 7.647819 5.229298 7.992542 0.000000 26 C 8.946692 3.031411 11.056983 1.403410 9.163917 27 C 7.965998 3.767662 9.666351 1.403456 7.754423 28 C 9.991035 4.412899 12.145602 2.424964 9.996008 29 C 9.120015 4.950959 10.888655 2.425607 8.716445 30 C 10.072123 5.213358 12.072661 2.799705 9.795298 31 C 11.306118 6.618451 13.332003 4.228497 10.879366 32 H 4.796136 4.234464 4.852515 5.688891 5.923527 33 H 3.248881 3.772379 6.102533 4.616784 3.889311 34 H 2.646589 4.486127 5.144086 5.965854 4.132300 35 H 6.302710 4.869317 5.724868 4.861532 6.450924 36 H 5.962123 5.803427 4.326555 6.374328 6.414023 37 H 6.875397 4.699025 5.950026 5.372827 7.496382 38 H 3.673158 5.579506 5.078936 5.530386 3.132636 39 H 4.561126 7.205008 3.375561 7.307942 4.113687 40 H 4.628859 8.526011 2.163879 9.961490 5.923755 41 H 5.526706 9.388179 2.146381 9.745328 5.212958 42 H 1.080777 6.913449 4.802103 8.234442 3.148975 43 H 7.577628 1.081162 9.804314 2.946045 8.441361 44 H 3.134277 8.478487 5.777510 8.573163 1.081169 45 H 9.129551 2.740623 11.320888 2.164255 9.571467 46 H 7.305488 4.027150 8.744225 2.147713 6.984364 47 H 10.875698 5.078811 13.146372 3.409895 10.940105 48 H 9.419683 5.892392 11.023345 3.410798 8.786246 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132636 8.076686 7.510987 8.385687 33 H 5.720998 4.889205 6.811781 6.127445 6.989169 34 H 7.010720 6.408448 8.228707 7.720471 8.544524 35 H 6.183978 4.658825 7.121704 5.839237 6.976740 36 H 7.659739 6.338592 8.713616 7.572286 8.678393 37 H 6.511583 5.577253 7.608517 6.821618 7.746693 38 H 6.870221 5.151940 7.714890 6.226457 7.437769 39 H 8.702326 6.877808 9.572998 7.942248 9.238211 40 H 11.146302 10.185168 12.371086 11.508804 12.540428 41 H 11.132324 9.362307 12.046868 10.424759 11.728065 42 H 9.267889 8.513021 10.394487 9.725247 10.605095 43 H 2.929416 4.310472 4.261212 5.311818 5.293566 44 H 9.747150 8.184593 10.470860 9.027826 10.143975 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303178 3.305284 0.000000 34 H 9.906917 2.580052 1.778741 0.000000 35 H 8.216299 3.061735 4.281748 4.724169 0.000000 36 H 9.953351 2.502551 4.741059 4.523083 1.775829 37 H 9.053025 2.485090 4.904461 4.855808 1.774381 38 H 8.601984 4.033101 2.562090 3.473269 3.482403 39 H 10.377899 4.302689 4.507416 4.623821 3.485582 40 H 13.889904 4.520845 6.126349 4.664964 6.461763 41 H 12.858350 5.800975 6.571344 6.164231 5.526220 42 H 11.887104 4.723772 3.643593 2.545260 6.708991 43 H 6.627848 5.173381 4.588811 5.251775 5.931966 44 H 11.133465 6.856810 4.778918 5.183879 7.047007 45 H 4.583455 6.843940 5.938109 7.036806 6.643051 46 H 4.598775 5.559548 4.387161 5.894369 3.816401 47 H 2.672886 8.958306 7.709232 9.076283 8.137524 48 H 2.673323 8.039371 6.611454 8.245432 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819331 0.000000 39 H 3.120400 4.662393 2.400292 0.000000 40 H 4.973881 6.189573 6.007237 4.954067 0.000000 41 H 4.497757 6.267657 4.736813 2.502194 4.302630 42 H 6.196094 7.014371 4.497943 5.229196 4.223848 43 H 6.849703 5.676355 6.556622 8.259973 9.370422 44 H 7.089793 8.242460 3.651738 4.471460 6.714675 45 H 7.968633 6.712016 7.407885 9.222118 11.204172 46 H 5.511470 4.978139 4.227654 5.849161 9.409794 47 H 9.698663 8.516823 8.751716 10.635865 13.286638 48 H 7.819848 7.242100 6.308640 7.905739 11.833667 41 42 43 44 45 41 H 0.000000 42 H 5.994521 0.000000 43 H 10.431055 7.577734 0.000000 44 H 5.418935 4.165960 9.274583 0.000000 45 H 11.589065 9.329976 2.284377 10.237036 0.000000 46 H 8.332396 7.915410 4.775617 7.386116 4.298246 47 H 13.104342 11.234535 4.719095 11.424058 2.460390 48 H 10.350176 10.114451 6.331455 8.976882 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219469120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676596241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2231 2031. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001025 -0.000001627 -0.000001132 2 9 0.000000620 -0.000000932 0.000000810 3 9 -0.000000648 0.000000908 0.000002123 4 8 -0.000000510 0.000000592 0.000000408 5 7 0.000000173 -0.000000292 0.000002036 6 7 -0.000000059 -0.000000323 -0.000001113 7 7 0.000000106 0.000000342 0.000002311 8 7 0.000000407 -0.000000205 0.000003571 9 7 -0.000000658 0.000000829 -0.000002708 10 6 -0.000000111 0.000000053 0.000000597 11 6 0.000000144 -0.000000210 -0.000000566 12 6 0.000000472 -0.000000649 0.000000936 13 6 -0.000000123 0.000000318 0.000000834 14 6 -0.000000381 0.000000512 -0.000001082 15 6 0.000000399 -0.000000346 -0.000001088 16 6 0.000000264 -0.000000228 0.000001109 17 6 -0.000000629 0.000001052 0.000001224 18 6 0.000000443 -0.000000683 -0.000001510 19 6 -0.000000017 -0.000000035 0.000001459 20 6 -0.000000791 0.000001256 0.000001592 21 6 0.000000508 -0.000000822 0.000002519 22 6 0.000000853 -0.000001329 -0.000001539 23 6 -0.000000320 0.000000726 0.000001822 24 6 0.000000185 -0.000000376 -0.000001798 25 6 -0.000000251 0.000000051 0.000002998 26 6 0.000000546 -0.000000757 -0.000002273 27 6 -0.000000296 0.000000414 -0.000001614 28 6 0.000000213 -0.000000449 -0.000002587 29 6 -0.000000416 0.000000681 -0.000001719 30 6 -0.000000189 0.000000294 -0.000002326 31 6 -0.000000560 0.000000545 -0.000002458 32 1 0.000000418 -0.000000615 -0.000000529 33 1 0.000000469 -0.000000673 0.000000742 34 1 0.000000758 -0.000001082 0.000000895 35 1 -0.000000649 0.000000911 -0.000001124 36 1 -0.000000523 0.000000751 -0.000000791 37 1 -0.000000253 0.000000314 -0.000001809 38 1 -0.000000480 0.000000746 0.000001068 39 1 -0.000000926 0.000001458 0.000001094 40 1 0.000000366 -0.000000452 0.000001616 41 1 -0.000001193 0.000001832 0.000001836 42 1 0.000000892 -0.000001161 0.000002533 43 1 0.000001245 -0.000001865 -0.000001814 44 1 -0.000000372 0.000000696 0.000003565 45 1 0.000000840 -0.000001330 -0.000002482 46 1 -0.000000515 0.000000708 -0.000001172 47 1 0.000000452 -0.000000801 -0.000002885 48 1 -0.000000927 0.000001254 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003571 RMS 0.000001210 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 0.000000043 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 23 DE= -1.81D-10 DEPred=-3.43D-12 R= 5.27D+01 Trust test= 5.27D+01 RLast= 4.24D-05 DXMaxT set to 7.50D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00145 0.00281 0.00373 0.00383 0.00595 Eigenvalues --- 0.00763 0.01022 0.01295 0.01403 0.01516 Eigenvalues --- 0.01816 0.01862 0.01882 0.02046 0.02060 Eigenvalues --- 0.02120 0.02125 0.02129 0.02164 0.02169 Eigenvalues --- 0.02179 0.02186 0.02197 0.02202 0.02209 Eigenvalues --- 0.02223 0.02242 0.02245 0.02254 0.02266 Eigenvalues --- 0.02432 0.02482 0.02512 0.02781 0.04042 Eigenvalues --- 0.04852 0.05138 0.05253 0.05629 0.05641 Eigenvalues --- 0.05687 0.05778 0.06080 0.06659 0.06746 Eigenvalues --- 0.07861 0.08048 0.08483 0.09207 0.12636 Eigenvalues --- 0.14840 0.15342 0.15919 0.15973 0.15999 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16016 Eigenvalues --- 0.16034 0.16112 0.16219 0.16474 0.17031 Eigenvalues --- 0.17395 0.19352 0.20504 0.21929 0.22178 Eigenvalues --- 0.22643 0.22786 0.23428 0.23932 0.24116 Eigenvalues --- 0.24560 0.24677 0.24844 0.24996 0.25033 Eigenvalues --- 0.25236 0.25289 0.25872 0.26464 0.27710 Eigenvalues --- 0.27957 0.28811 0.29649 0.31259 0.32098 Eigenvalues --- 0.32741 0.33646 0.34208 0.34451 0.34453 Eigenvalues --- 0.34594 0.34619 0.34850 0.35124 0.35341 Eigenvalues --- 0.35354 0.35419 0.35472 0.35502 0.35525 Eigenvalues --- 0.35563 0.35891 0.35944 0.36013 0.36341 Eigenvalues --- 0.36823 0.41123 0.41549 0.42305 0.42736 Eigenvalues --- 0.43013 0.44641 0.44852 0.45216 0.46007 Eigenvalues --- 0.46528 0.46828 0.47319 0.47469 0.47757 Eigenvalues --- 0.48560 0.49077 0.49490 0.49924 0.52085 Eigenvalues --- 0.52619 0.53834 0.55216 0.56367 0.60711 Eigenvalues --- 0.65225 0.66129 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.59689163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45059145D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005148 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09135 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89407 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00001 0.00001 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34437 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94366 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00001 0.00001 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84477 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00001 -0.00001 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90204 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84209 D41 -2.95201 -0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89498 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05334 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07811 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17978 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05219 0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03982 D60 -3.12130 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02929 D63 1.88130 -0.00000 0.00000 -0.00002 -0.00002 1.88128 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24756 D65 -2.23666 -0.00000 0.00000 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0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00006 -0.00006 -2.96459 D90 0.17932 -0.00000 0.00000 -0.00006 -0.00006 0.17926 D91 0.19234 -0.00000 0.00000 -0.00006 -0.00006 0.19227 D92 -2.94700 -0.00000 0.00000 -0.00007 -0.00007 -2.94706 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.894001D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641744 2.626061 2 9 0 -3.561112 -1.002404 1.756593 3 9 0 -6.955646 -0.902756 -1.472385 4 8 0 -0.769952 0.268962 -1.209479 5 7 0 -2.130623 1.985607 0.760085 6 7 0 1.554264 -1.071637 0.258282 7 7 0 -1.849564 2.695021 -0.354456 8 7 0 -3.718499 3.485785 0.630292 9 7 0 8.607276 0.942427 -1.740278 10 6 0 -1.496284 -0.218677 -0.105502 11 6 0 -0.874463 -1.586274 0.302037 12 6 0 -1.374063 0.792761 1.062294 13 6 0 -2.971536 -0.418615 -0.465980 14 6 0 -0.802683 -2.538956 -0.892620 15 6 0 0.487237 -1.411444 0.912901 16 6 0 -3.933904 -0.794981 0.471490 17 6 0 -3.418629 -0.215429 -1.772595 18 6 0 2.653128 -0.967866 1.079328 19 6 0 -5.274814 -0.964049 0.165424 20 6 0 -4.753953 -0.374360 -2.131863 21 6 0 -3.251892 2.459094 1.323221 22 6 0 2.408395 -1.239979 2.402973 23 6 0 -5.662016 -0.746219 -1.150364 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830420 3.583197 -0.386436 26 6 0 5.137014 -0.648823 1.222037 27 6 0 3.977546 -0.103137 -0.828230 28 6 0 6.339009 -0.258772 0.653351 29 6 0 5.174339 0.288089 -1.408406 30 6 0 6.362766 0.213445 -0.667799 31 6 0 7.599861 0.615082 -1.259178 32 1 0 -1.534430 -2.011545 1.065244 33 1 0 -0.322354 1.061074 1.186859 34 1 0 -1.753679 0.384196 1.997453 35 1 0 -0.131596 -2.137454 -1.653289 36 1 0 -1.793618 -2.675176 -1.333750 37 1 0 -0.427013 -3.514967 -0.574579 38 1 0 -0.980851 1.219569 -1.284087 39 1 0 -2.686648 0.069176 -2.520300 40 1 0 -5.989030 -1.252764 0.927820 41 1 0 -5.091583 -0.214695 -3.150124 42 1 0 -3.676767 2.036287 2.222550 43 1 0 3.091385 -1.215986 3.240744 44 1 0 -2.896519 4.326360 -1.168910 45 1 0 5.135835 -1.027253 2.239301 46 1 0 3.051015 -0.048010 -1.389683 47 1 0 7.261717 -0.321918 1.221145 48 1 0 5.196980 0.653249 -2.430229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549450 4.266676 6.301179 0.000000 5 N 4.998500 3.459412 6.050406 2.945757 0.000000 6 N 2.562240 5.330741 8.685753 3.058351 4.814244 7 N 5.872954 4.588777 6.345537 2.789694 1.350728 8 N 7.093358 4.630029 5.844627 4.735678 2.188317 9 N 9.346145 12.809376 15.674214 9.416352 11.074408 10 C 3.816985 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110421 6.371543 2.395309 3.813932 12 C 3.594279 2.913391 6.360302 2.408375 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826774 14 C 3.952536 4.121680 6.393139 2.825928 4.996652 15 C 1.749683 4.155509 7.832296 2.984759 4.291445 16 C 5.232139 1.354064 3.594606 3.737409 3.326677 17 C 6.231266 3.618673 3.615665 2.750859 3.594160 18 C 2.537153 6.251132 9.942033 4.299518 5.631092 19 C 6.550694 2.338817 2.347631 4.868723 4.352015 20 C 7.391091 4.115507 2.358297 4.139677 4.562310 21 C 5.881779 3.502199 5.730205 4.167887 1.341102 22 C 1.712961 6.009098 10.139890 5.042678 5.805702 23 C 7.502191 3.595807 1.342266 4.996637 4.856277 24 C 3.976362 7.618539 11.076301 5.078465 6.592805 25 C 7.018086 5.114119 6.190359 3.988369 2.087228 26 C 4.704354 8.721706 12.391804 6.453436 7.744170 27 C 4.966231 8.020059 10.981303 4.777295 6.647957 28 C 6.078596 9.989120 13.478922 7.367901 8.762608 29 C 6.285159 9.380335 12.188467 5.947649 7.806817 30 C 6.760332 10.287823 13.389300 7.153472 8.793012 31 C 8.185127 11.673836 14.635986 8.377114 10.031854 32 H 2.798066 2.367228 6.087574 3.310515 4.052875 33 H 3.247181 3.882278 7.411395 2.563245 2.075268 34 H 3.287743 2.290739 6.384080 3.356399 2.058564 35 H 4.398903 4.967616 6.937209 2.528893 5.178814 36 H 4.822862 3.933500 5.459599 3.119501 5.120608 37 H 3.893308 4.644341 7.088917 3.852119 5.911001 38 H 5.147889 4.565154 6.343334 0.976575 2.467271 39 H 6.424908 4.494973 4.501902 2.330642 3.839635 40 H 6.968558 2.577660 2.611098 5.841445 5.040088 41 H 8.343923 5.199874 2.600571 4.761987 5.375718 42 H 5.775804 3.076383 5.748179 4.832375 2.128834 43 H 2.450048 6.819387 11.102006 6.076140 6.608573 44 H 7.960983 6.115225 6.626633 4.581094 3.128377 45 H 4.437413 8.710368 12.648954 6.960789 8.004175 46 H 4.891120 7.384452 10.043440 3.838324 5.967116 47 H 6.783149 10.857411 14.481916 8.412180 9.682629 48 H 7.108838 9.847579 12.289220 6.102637 8.102286 6 7 8 9 10 6 N 0.000000 7 N 5.113630 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602346 10.692876 12.806756 0.000000 10 C 3.188374 2.945577 4.382085 10.300611 0.000000 11 C 2.483039 4.439740 5.824266 10.023410 1.556622 12 C 3.563357 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311493 4.123603 11.727964 1.531760 14 C 3.005462 5.364708 6.864310 10.069056 2.546435 15 C 1.297128 4.891819 6.461496 8.860875 2.528674 16 C 5.499271 4.148104 4.289123 12.852692 2.570415 17 C 5.439414 3.597750 4.422983 12.081559 2.544528 18 C 1.375641 5.978856 7.786801 6.859393 4.379809 19 C 6.830557 5.038989 4.737008 14.141385 3.860864 20 C 6.781784 4.584294 4.858229 13.431668 3.839633 21 C 6.057994 2.199269 1.323619 12.342008 3.506261 22 C 2.314644 6.420114 7.938140 7.768884 4.752055 23 C 7.359680 5.197153 4.985766 14.380967 4.327050 24 C 2.448461 6.701754 8.668242 5.391895 5.480412 25 C 6.427177 1.323615 1.353480 11.816405 4.038946 26 C 3.734125 7.904360 9.791080 4.832195 6.778497 27 C 2.826800 6.481463 8.616075 4.833160 5.522545 28 C 4.869355 8.763179 10.731995 3.509612 7.872058 29 C 4.210896 7.499290 9.667684 3.510463 6.815540 30 C 5.062682 8.584799 10.678256 2.592191 7.890981 31 C 6.457318 9.717835 11.828622 1.163398 9.206845 32 H 3.327859 4.926117 5.931272 10.929369 2.141606 33 H 2.988713 2.716212 4.209845 9.397898 2.164733 34 H 4.010818 3.298573 3.917844 11.028674 2.202755 35 H 2.762642 5.290671 7.049925 9.266127 2.817752 36 H 4.039086 5.459045 6.746857 11.019569 2.762497 37 H 3.254070 6.374642 7.829184 10.141281 3.496985 38 H 3.749045 1.948290 4.036743 9.602973 1.929581 39 H 5.196856 3.505232 4.760689 11.354458 2.707596 40 H 7.575115 5.862117 5.262859 14.999658 4.724601 41 H 7.517903 5.176185 5.465387 13.819744 4.711254 42 H 6.393844 3.227006 2.153619 12.953696 3.906302 43 H 3.358371 7.254959 8.677306 7.739146 5.765301 44 H 7.140359 2.102550 2.149266 12.004781 4.873280 45 H 4.093172 8.329389 10.067555 5.636274 7.080742 46 H 2.450278 5.710656 7.899007 5.654725 4.728232 47 H 5.836455 9.726248 11.636703 3.489860 8.858512 48 H 4.844863 7.624398 9.842551 3.491386 7.138935 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904933 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834943 4.485683 17 C 3.557541 3.637760 1.395858 3.607811 4.888571 18 C 3.664766 4.395266 5.858882 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857956 5.827531 20 C 4.737410 4.794629 2.440110 4.672658 6.149488 21 C 4.802081 2.524082 3.400154 5.990749 5.397269 22 C 3.912928 4.498493 6.152169 4.781140 2.437327 23 C 5.073049 5.064668 2.795423 5.185890 6.520192 24 C 4.923491 5.515809 6.979309 5.317809 3.577567 25 C 5.569847 3.465015 4.005089 6.469057 6.135272 26 C 6.153297 6.670667 8.285588 6.582125 4.722031 27 C 5.197999 5.745993 6.965665 5.365441 4.114057 28 C 7.343015 7.795155 9.378950 7.654609 5.969863 29 C 6.559486 7.017166 8.230606 6.631969 5.499619 30 C 7.520442 7.949047 9.357853 7.679187 6.297675 31 C 8.893679 9.271037 10.651391 8.982487 7.708058 32 H 1.094941 2.808889 2.635782 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862898 4.219210 3.069574 35 H 2.163089 4.183811 3.525532 1.090954 2.737768 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733726 38 H 3.224881 2.417082 2.704768 3.783054 3.728842 39 H 3.740337 3.883483 2.130571 3.605693 4.904350 40 H 5.163490 5.049770 3.426916 5.645040 6.478228 41 H 5.619853 5.707835 3.426486 5.375237 7.004542 42 H 4.966309 2.862691 3.708381 6.236785 5.562460 43 H 4.949855 5.359192 7.150847 5.830842 3.498378 44 H 6.419629 4.447749 4.797346 7.182830 6.978978 45 H 6.339494 6.861237 8.568457 6.881873 4.849372 46 H 4.542857 5.128392 6.104236 4.615503 3.705914 47 H 8.284973 8.708872 10.371847 8.626576 6.868454 48 H 7.024468 7.442834 8.469464 6.967810 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750249 0.000000 19 C 1.385749 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094989 2.428283 0.000000 21 C 3.432141 4.094503 6.831749 4.141331 4.714049 22 C 6.644803 7.241497 1.373309 8.007151 8.521342 23 C 2.370476 2.387823 8.611752 1.388767 1.387876 24 C 7.876819 7.707782 1.467784 9.228712 9.083716 25 C 4.595884 4.086195 7.275297 5.192019 4.733788 26 C 9.103089 9.074948 2.508354 10.470050 10.447737 27 C 8.047295 7.457067 2.478027 9.345303 8.832446 28 C 10.288505 10.054780 3.777564 11.645445 11.437858 29 C 9.363073 8.615408 3.758024 10.640939 9.976633 30 C 10.408473 9.852928 4.267242 11.726637 11.228109 31 C 11.747818 11.061667 5.696008 13.049154 12.424062 32 H 2.755004 3.850918 4.315682 3.987154 4.823609 33 H 4.123104 4.469312 3.603006 5.447138 5.719568 34 H 2.910739 4.164718 4.700104 4.191955 5.160262 35 H 4.557902 3.809593 4.073060 5.580080 4.970284 36 H 3.372662 2.980537 5.339607 4.158630 3.833318 37 H 4.559700 4.612153 4.325552 5.527744 5.568748 38 H 3.982584 2.870648 4.855554 5.030645 4.182778 39 H 3.354582 1.084370 6.522729 3.870306 2.149734 40 H 2.154379 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856414 3.404110 1.084593 42 H 3.338923 4.593261 7.099259 3.973354 5.092393 43 H 7.563115 8.277377 2.219314 8.917083 9.545815 44 H 5.476788 4.611387 7.992621 5.951905 5.145300 45 H 9.243337 9.483313 2.740967 10.615394 10.832417 46 H 7.267119 6.483127 2.664669 8.519208 7.846965 47 H 11.230659 11.092503 4.655798 12.597281 12.474845 48 H 9.689704 8.684227 4.627762 10.909241 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847470 0.000000 23 C 4.711832 8.831848 0.000000 24 C 7.848515 2.536775 9.743062 0.000000 25 C 2.089060 7.647811 5.229280 7.992574 0.000000 26 C 8.946682 3.031408 11.056980 1.403410 9.163907 27 C 7.966087 3.767668 9.666359 1.403456 7.754524 28 C 9.991041 4.412899 12.145600 2.424965 9.996015 29 C 9.120110 4.950965 10.888662 2.425607 8.716554 30 C 10.072177 5.213361 12.072664 2.799705 9.795359 31 C 11.306180 6.618454 13.332006 4.228497 10.879437 32 H 4.796128 4.234466 4.852519 5.688891 5.923522 33 H 3.248884 3.772369 6.102533 4.616810 3.889313 34 H 2.646589 4.486118 5.144093 5.965871 4.132300 35 H 6.302707 4.869320 5.724860 4.861522 6.450924 36 H 5.962113 5.803430 4.326547 6.374320 6.414016 37 H 6.875390 4.699034 5.950021 5.372814 7.496379 38 H 3.673159 5.579496 5.078928 5.530401 3.132638 39 H 4.561125 7.204996 3.375561 7.307937 4.113683 40 H 4.628840 8.526018 2.163879 9.961499 5.923733 41 H 5.526701 9.388171 2.146381 9.745322 5.212946 42 H 1.080777 6.913441 4.802094 8.234469 3.148975 43 H 7.577617 1.081162 9.804313 2.946048 8.441349 44 H 3.134277 8.478478 5.777490 8.573196 1.081169 45 H 9.129501 2.740615 11.320884 2.164256 9.571414 46 H 7.305617 4.027157 8.744237 2.147713 6.984514 47 H 10.875680 5.078808 13.146367 3.409895 10.940086 48 H 9.419814 5.892399 11.023355 3.410798 8.786400 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.811002 6.132630 8.076690 7.510981 8.385685 33 H 5.720986 4.889285 6.811783 6.127523 6.989210 34 H 7.010709 6.408504 8.228707 7.720528 8.544554 35 H 6.183993 4.658778 7.121711 5.839192 6.976722 36 H 7.659752 6.338554 8.713622 7.572248 8.678376 37 H 6.511605 5.577191 7.608526 6.821557 7.746666 38 H 6.870212 5.151996 7.714889 6.226514 7.437796 39 H 8.702316 6.877811 9.572988 7.942251 9.238207 40 H 11.146307 10.185185 12.371092 11.508822 12.540440 41 H 11.132315 9.362304 12.046858 10.424755 11.728058 42 H 9.267879 8.513102 10.394492 9.725334 10.605145 43 H 2.929410 4.310483 4.261211 5.311830 5.293572 44 H 9.747140 8.184698 10.470867 9.027942 10.144040 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303222 3.305285 0.000000 34 H 9.906951 2.580051 1.778741 0.000000 35 H 8.216277 3.061735 4.281753 4.724172 0.000000 36 H 9.953332 2.502550 4.741060 4.523082 1.775829 37 H 9.052993 2.485089 4.904464 4.855807 1.774381 38 H 8.602015 4.033101 2.562091 3.473272 3.482406 39 H 10.377896 4.302690 4.507414 4.623826 3.485573 40 H 13.889916 4.520851 6.126350 4.664971 6.461759 41 H 12.858342 5.800977 6.571343 6.164237 5.526209 42 H 11.887162 4.723761 3.643595 2.545259 6.708986 43 H 6.627855 5.173382 4.588797 5.251762 5.931970 44 H 11.133541 6.856805 4.778919 5.183879 7.047008 45 H 4.583454 6.843952 5.938061 7.036767 6.643089 46 H 4.598775 5.559536 4.387283 5.894453 3.816317 47 H 2.672885 8.958312 7.709214 9.076267 8.137544 48 H 2.673323 8.039362 6.611557 8.245509 6.065095 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819332 0.000000 39 H 3.120397 4.662388 2.400285 0.000000 40 H 4.973875 6.189571 6.007230 4.954067 0.000000 41 H 4.497750 6.267650 4.736805 2.502193 4.302630 42 H 6.196080 7.014361 4.497943 5.229196 4.223831 43 H 6.849707 5.676366 6.556610 8.259960 9.370428 44 H 7.089787 8.242457 3.651740 4.471456 6.714651 45 H 7.968668 6.712073 7.407856 9.222105 11.204172 46 H 5.511406 4.978038 4.227748 5.849171 9.409817 47 H 9.698681 8.516851 8.751703 10.635852 13.286640 48 H 7.819791 7.242013 6.308721 7.905747 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994518 0.000000 43 H 10.431047 7.577723 0.000000 44 H 5.418920 4.165960 9.274570 0.000000 45 H 11.589057 9.329926 2.284356 10.236982 0.000000 46 H 8.332396 7.915527 4.775631 7.386272 4.298246 47 H 13.104331 11.234518 4.719089 11.424037 2.460389 48 H 10.350173 10.114570 6.331469 8.977048 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865647 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217268639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674395389 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3180. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 82. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2488 987. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000907 -0.000001211 -0.000001099 2 9 0.000000623 -0.000000953 0.000000719 3 9 -0.000000922 0.000000869 0.000002039 4 8 -0.000000284 0.000000726 0.000000162 5 7 -0.000000056 -0.000000206 0.000001913 6 7 -0.000000058 -0.000000135 -0.000000916 7 7 -0.000000210 -0.000000143 0.000001940 8 7 -0.000000057 -0.000000470 0.000002898 9 7 -0.000000793 0.000000783 -0.000002647 10 6 -0.000000304 -0.000000007 0.000000890 11 6 0.000000297 -0.000000236 -0.000000693 12 6 0.000000617 -0.000000620 0.000000834 13 6 -0.000000209 0.000000327 0.000000797 14 6 -0.000000469 0.000000500 -0.000000973 15 6 0.000000441 -0.000000639 -0.000001140 16 6 0.000000416 -0.000000253 0.000001347 17 6 -0.000000672 0.000001064 0.000001140 18 6 0.000000551 -0.000000440 -0.000001365 19 6 -0.000000387 -0.000000024 0.000001159 20 6 -0.000001002 0.000001187 0.000001620 21 6 0.000001161 -0.000000810 0.000002878 22 6 0.000000921 -0.000001701 -0.000001690 23 6 0.000000226 0.000000798 0.000002031 24 6 0.000000113 -0.000000415 -0.000001892 25 6 0.000000333 0.000000549 0.000003643 26 6 0.000000500 -0.000000709 -0.000002383 27 6 -0.000000357 0.000000355 -0.000001403 28 6 0.000000081 -0.000000541 -0.000002564 29 6 -0.000000463 0.000000699 -0.000001688 30 6 -0.000000247 0.000000256 -0.000002253 31 6 -0.000000199 0.000000697 -0.000002655 32 1 0.000000333 -0.000000616 -0.000000432 33 1 0.000000440 -0.000000587 0.000000757 34 1 0.000000687 -0.000001168 0.000000876 35 1 -0.000000636 0.000000943 -0.000001128 36 1 -0.000000549 0.000000728 -0.000000832 37 1 -0.000000237 0.000000303 -0.000001850 38 1 -0.000000351 0.000000815 0.000001145 39 1 -0.000000947 0.000001417 0.000001125 40 1 0.000000447 -0.000000450 0.000001670 41 1 -0.000001173 0.000001833 0.000001869 42 1 0.000000738 -0.000001166 0.000002619 43 1 0.000001282 -0.000001879 -0.000001893 44 1 -0.000000440 0.000000677 0.000003560 45 1 0.000000845 -0.000001403 -0.000002452 46 1 -0.000000497 0.000000778 -0.000001199 47 1 0.000000490 -0.000000833 -0.000002877 48 1 -0.000000931 0.000001313 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003643 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000089 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 24 DE= 2.27D-10 DEPred=-1.89D-11 R=-1.20D+01 Trust test=-1.20D+01 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00147 0.00287 0.00372 0.00376 0.00593 Eigenvalues --- 0.00764 0.01018 0.01263 0.01405 0.01516 Eigenvalues --- 0.01816 0.01874 0.01897 0.02046 0.02059 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02169 Eigenvalues --- 0.02179 0.02197 0.02202 0.02202 0.02223 Eigenvalues --- 0.02238 0.02244 0.02253 0.02254 0.02266 Eigenvalues --- 0.02434 0.02479 0.02511 0.02785 0.04038 Eigenvalues --- 0.04854 0.05126 0.05233 0.05627 0.05638 Eigenvalues --- 0.05688 0.05772 0.06060 0.06652 0.06733 Eigenvalues --- 0.07835 0.08044 0.08474 0.09201 0.12657 Eigenvalues --- 0.14751 0.15324 0.15917 0.15972 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16025 0.16115 0.16213 0.16479 0.17023 Eigenvalues --- 0.17350 0.19381 0.20524 0.21870 0.22149 Eigenvalues --- 0.22620 0.22767 0.23404 0.23916 0.24096 Eigenvalues --- 0.24542 0.24665 0.24834 0.24995 0.25020 Eigenvalues --- 0.25238 0.25311 0.25872 0.26417 0.27719 Eigenvalues --- 0.27959 0.28792 0.29676 0.31257 0.32075 Eigenvalues --- 0.32701 0.33628 0.34208 0.34445 0.34453 Eigenvalues --- 0.34598 0.34621 0.34858 0.35129 0.35341 Eigenvalues --- 0.35355 0.35422 0.35456 0.35508 0.35519 Eigenvalues --- 0.35566 0.35892 0.35941 0.35998 0.36371 Eigenvalues --- 0.36855 0.41105 0.41556 0.42311 0.42748 Eigenvalues --- 0.43096 0.44639 0.44788 0.45189 0.45914 Eigenvalues --- 0.46526 0.46760 0.47165 0.47445 0.47660 Eigenvalues --- 0.48522 0.49080 0.49512 0.49990 0.52088 Eigenvalues --- 0.52636 0.53825 0.55206 0.56343 0.60593 Eigenvalues --- 0.65175 0.66271 1.26334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.44370371D-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: 0.38040 0.61960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09135 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 -0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -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 0.000032 0.000004 NO Predicted change in Energy=-3.455936D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626063 2 9 0 -3.561107 -1.002398 1.756599 3 9 0 -6.955653 -0.902758 -1.472367 4 8 0 -0.769954 0.268943 -1.209490 5 7 0 -2.130612 1.985610 0.760063 6 7 0 1.554260 -1.071637 0.258286 7 7 0 -1.849550 2.695013 -0.354484 8 7 0 -3.718474 3.485802 0.630264 9 7 0 8.607265 0.942464 -1.740265 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874466 -1.586280 0.302043 12 6 0 -1.374058 0.792761 1.062282 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802689 -2.538970 -0.892608 15 6 0 0.487234 -1.411449 0.912905 16 6 0 -3.933903 -0.794980 0.471496 17 6 0 -3.418635 -0.215441 -1.772593 18 6 0 2.653126 -0.967871 1.079330 19 6 0 -5.274816 -0.964047 0.165436 20 6 0 -4.753961 -0.374371 -2.131855 21 6 0 -3.251874 2.459112 1.323200 22 6 0 2.408396 -1.239994 2.402974 23 6 0 -5.662021 -0.746223 -1.150351 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830396 3.583200 -0.386465 26 6 0 5.137017 -0.648870 1.222023 27 6 0 3.977533 -0.103081 -0.828207 28 6 0 6.339011 -0.258810 0.653340 29 6 0 5.174324 0.288155 -1.408381 30 6 0 6.362758 0.213463 -0.667790 31 6 0 7.599852 0.615111 -1.259167 32 1 0 -1.534433 -2.011545 1.065253 33 1 0 -0.322348 1.061071 1.186846 34 1 0 -1.753678 0.384206 1.997443 35 1 0 -0.131602 -2.137474 -1.653281 36 1 0 -1.793624 -2.675193 -1.333736 37 1 0 -0.427019 -3.514979 -0.574562 38 1 0 -0.980846 1.219552 -1.284101 39 1 0 -2.686656 0.069158 -2.520302 40 1 0 -5.989029 -1.252756 0.927836 41 1 0 -5.091594 -0.214710 -3.150116 42 1 0 -3.676752 2.036315 2.222533 43 1 0 3.091389 -1.216003 3.240743 44 1 0 -2.896490 4.326358 -1.168945 45 1 0 5.135845 -1.027346 2.239270 46 1 0 3.050996 -0.047918 -1.389648 47 1 0 7.261725 -0.321994 1.221120 48 1 0 5.196957 0.653359 -2.430188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459420 6.050407 2.945756 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814231 7 N 5.872966 4.588785 6.345542 2.789692 1.350727 8 N 7.093372 4.630047 5.844642 4.735678 2.188317 9 N 9.346143 12.809365 15.674215 9.416346 11.074376 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594292 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121678 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326681 17 C 6.231271 3.618673 3.615665 2.750859 3.594159 18 C 2.537153 6.251126 9.942033 4.299521 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881793 3.502215 5.730213 4.167888 1.341102 22 C 1.712962 6.009095 10.139892 5.042687 5.805710 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618531 11.076301 5.078464 6.592791 25 C 7.018099 5.114134 6.190375 3.988369 2.087228 26 C 4.704354 8.721704 12.391806 6.453444 7.744180 27 C 4.966229 8.020043 10.981301 4.777280 6.647907 28 C 6.078595 9.989117 13.478924 7.367906 8.762610 29 C 6.285157 9.380319 12.188466 5.947635 7.806766 30 C 6.760331 10.287813 13.389301 7.153467 8.792987 31 C 8.185126 11.673825 14.635987 8.377109 10.031824 32 H 2.798065 2.367223 6.087573 3.310515 4.052877 33 H 3.247194 3.882278 7.411394 2.563248 2.075267 34 H 3.287758 2.290737 6.384074 3.356400 2.058563 35 H 4.398899 4.967614 6.937213 2.528890 5.178811 36 H 4.822857 3.933499 5.459605 3.119499 5.120609 37 H 3.893298 4.644340 7.088923 3.852117 5.911001 38 H 5.147897 4.565158 6.343340 0.976575 2.467269 39 H 6.424914 4.494973 4.501902 2.330642 3.839631 40 H 6.968555 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761987 5.375715 42 H 5.775820 3.076402 5.748185 4.832377 2.128835 43 H 2.450049 6.819386 11.102008 6.076151 6.608585 44 H 7.960995 6.115240 6.626652 4.581094 3.128377 45 H 4.437414 8.710372 12.648956 6.960802 8.004209 46 H 4.891119 7.384430 10.043436 3.838295 5.967039 47 H 6.783149 10.857412 14.481919 8.412189 9.682645 48 H 7.108836 9.847559 12.289217 6.102614 8.102214 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692838 12.806709 0.000000 10 C 3.188369 2.945576 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563347 2.419066 3.596581 10.368389 1.549739 13 C 4.629669 3.311496 4.123612 11.727959 1.531760 14 C 3.005467 5.364706 6.864315 10.069068 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499267 4.148111 4.289139 12.852685 2.570415 17 C 5.439414 3.597750 4.422988 12.081558 2.544528 18 C 1.375640 5.978849 7.786793 6.859393 4.379809 19 C 6.830554 5.038996 4.737026 14.141380 3.860864 20 C 6.781785 4.584296 4.858237 13.431670 3.839634 21 C 6.057983 2.199269 1.323619 12.341969 3.506264 22 C 2.314644 6.420122 7.938147 7.768882 4.752060 23 C 7.359679 5.197157 4.985779 14.380966 4.327050 24 C 2.448461 6.701737 8.668224 5.391895 5.480408 25 C 6.427163 1.323615 1.353480 11.816359 4.038950 26 C 3.734122 7.904369 9.791088 4.832196 6.778502 27 C 2.826804 6.481407 8.616016 4.833160 5.522530 28 C 4.869353 8.763180 10.731992 3.509612 7.872059 29 C 4.210899 7.499231 9.667619 3.510463 6.815525 30 C 5.062683 8.584769 10.678220 2.592191 7.890974 31 C 6.457319 9.717800 11.828581 1.163398 9.206837 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988700 2.716212 4.209843 9.397874 2.164734 34 H 4.010810 3.298573 3.917844 11.028656 2.202753 35 H 2.762648 5.290666 7.049926 9.266141 2.817750 36 H 4.039091 5.459045 6.746866 11.019582 2.762498 37 H 3.254078 6.374640 7.829190 10.141299 3.496985 38 H 3.749035 1.948287 4.036743 9.602954 1.929582 39 H 5.196858 3.505228 4.760690 11.354460 2.707596 40 H 7.575111 5.862125 5.262880 14.999651 4.724600 41 H 7.517905 5.176185 5.465393 13.819749 4.711254 42 H 6.393835 3.227006 2.153619 12.953661 3.906306 43 H 3.358371 7.254970 8.677316 7.739141 5.765308 44 H 7.140345 2.102550 2.149266 12.004729 4.873283 45 H 4.093166 8.329422 10.067590 5.636276 7.080752 46 H 2.450287 5.710567 7.898920 5.654725 4.728207 47 H 5.836452 9.726263 11.636717 3.489861 8.858518 48 H 4.844868 7.624314 9.842460 3.491385 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557543 3.637758 1.395858 3.607816 4.888574 18 C 3.664766 4.395262 5.858882 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149490 21 C 4.802086 2.524083 3.400161 5.990754 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185893 6.520192 24 C 4.923491 5.515799 6.979307 5.317813 3.577567 25 C 5.569850 3.465016 4.005099 6.469060 6.135271 26 C 6.153294 6.670676 8.285592 6.582116 4.722029 27 C 5.198003 5.745956 6.965656 5.365466 4.114059 28 C 7.343013 7.795157 9.378952 7.654604 5.969861 29 C 6.559490 7.017129 8.230596 6.631993 5.499620 30 C 7.520443 7.949029 9.357850 7.679197 6.297676 31 C 8.893681 9.271017 10.651387 8.982499 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862894 4.219210 3.069574 35 H 2.163088 4.183809 3.525532 1.090954 2.737769 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704772 3.783053 3.728841 39 H 3.740339 3.883480 2.130571 3.605697 4.904354 40 H 5.163488 5.049769 3.426916 5.645041 6.478224 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966315 2.862692 3.708387 6.236793 5.562462 43 H 4.949855 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182834 6.978977 45 H 6.339487 6.861264 8.568464 6.881850 4.849367 46 H 4.542865 5.128333 6.104220 4.615547 3.705919 47 H 8.284969 8.708884 10.371852 8.626564 6.868452 48 H 7.024474 7.442783 8.469450 6.967845 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094506 6.831743 4.141344 4.714053 22 C 6.644803 7.241503 1.373309 8.007151 8.521346 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876814 7.707784 1.467784 9.228709 9.083718 25 C 4.595899 4.086203 7.275288 5.192036 4.733799 26 C 9.103089 9.074953 2.508354 10.470051 10.447741 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288504 10.054785 3.777563 11.645445 11.437863 29 C 9.363061 8.615405 3.758024 10.640931 9.976632 30 C 10.408467 9.852929 4.267242 11.726633 11.228112 31 C 11.747811 11.061667 5.696008 13.049149 12.424064 32 H 2.755002 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.603000 5.447138 5.719568 34 H 2.910735 4.164713 4.700102 4.191950 5.160256 35 H 4.557901 3.809597 4.073063 5.580081 4.970289 36 H 3.372664 2.980543 5.339609 4.158634 3.833324 37 H 4.559701 4.612158 4.325553 5.527747 5.568754 38 H 3.982588 2.870653 4.855551 5.030650 4.182783 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338935 4.593263 7.099254 3.973365 5.092395 43 H 7.563116 8.277384 2.219313 8.917083 9.545820 44 H 5.476804 4.611396 7.992612 5.951923 5.145313 45 H 9.243341 9.483321 2.740966 10.615397 10.832423 46 H 7.267102 6.483119 2.664670 8.519197 7.846961 47 H 11.230661 11.092509 4.655797 12.597283 12.474851 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711840 8.831849 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229295 7.992555 0.000000 26 C 8.946691 3.031410 11.056983 1.403410 9.163914 27 C 7.966034 3.767664 9.666354 1.403456 7.754463 28 C 9.991040 4.412899 12.145602 2.424964 9.996012 29 C 9.120054 4.950962 10.888659 2.425607 8.716488 30 C 10.072146 5.213359 12.072663 2.799705 9.795323 31 C 11.306145 6.618452 13.332005 4.228497 10.879395 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772377 6.102533 4.616797 3.889312 34 H 2.646589 4.486127 5.144086 5.965864 4.132300 35 H 6.302708 4.869319 5.724863 4.861529 6.450924 36 H 5.962121 5.803428 4.326552 6.374325 6.414024 37 H 6.875396 4.699027 5.950025 5.372819 7.496383 38 H 3.673159 5.579502 5.078933 5.530392 3.132638 39 H 4.561124 7.205004 3.375561 7.307941 4.113685 40 H 4.628855 8.526015 2.163879 9.961494 5.923751 41 H 5.526703 9.388177 2.146381 9.745327 5.212955 42 H 1.080777 6.913450 4.802100 8.234456 3.148975 43 H 7.577627 1.081162 9.804315 2.946046 8.441358 44 H 3.134277 8.478485 5.777507 8.573176 1.081169 45 H 9.129535 2.740620 11.320887 2.164256 9.571448 46 H 7.305539 4.027153 8.744230 2.147713 6.984422 47 H 10.875694 5.078809 13.146371 3.409895 10.940099 48 H 9.419735 5.892395 11.023349 3.410798 8.786306 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510985 8.385686 33 H 5.720997 4.889239 6.811786 6.127479 6.989189 34 H 7.010720 6.408473 8.228712 7.720496 8.544540 35 H 6.183984 4.658807 7.121707 5.839220 6.976734 36 H 7.659744 6.338578 8.713618 7.572272 8.678387 37 H 6.511589 5.577227 7.608517 6.821592 7.746680 38 H 6.870218 5.151962 7.714890 6.226480 7.437780 39 H 8.702323 6.877809 9.572995 7.942250 9.238210 40 H 11.146305 10.185175 12.371089 11.508812 12.540433 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267889 8.513055 10.394493 9.725283 10.605118 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747147 8.184634 10.470863 9.027871 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305284 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216290 3.061735 4.281751 4.724170 0.000000 36 H 9.953344 2.502550 4.741060 4.523082 1.775829 37 H 9.053010 2.485090 4.904462 4.855809 1.774381 38 H 8.601997 4.033101 2.562091 3.473270 3.482403 39 H 10.377898 4.302691 4.507414 4.623821 3.485578 40 H 13.889910 4.520848 6.126349 4.664965 6.461760 41 H 12.858347 5.800978 6.571343 6.164231 5.526215 42 H 11.887130 4.723770 3.643594 2.545260 6.708989 43 H 6.627851 5.173381 4.588809 5.251775 5.931968 44 H 11.133495 6.856811 4.778918 5.183879 7.047007 45 H 4.583455 6.843944 5.938094 7.036795 6.643066 46 H 4.598775 5.559544 4.387211 5.894404 3.816369 47 H 2.672886 8.958307 7.709229 9.076281 8.137532 48 H 2.673323 8.039368 6.611497 8.245465 6.065136 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819331 0.000000 39 H 3.120402 4.662393 2.400289 0.000000 40 H 4.973878 6.189573 6.007235 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196090 7.014370 4.497943 5.229195 4.223844 43 H 6.849704 5.676358 6.556618 8.259969 9.370426 44 H 7.089795 8.242461 3.651740 4.471459 6.714671 45 H 7.968646 6.712035 7.407874 9.222113 11.204173 46 H 5.511446 4.978099 4.227690 5.849165 9.409804 47 H 9.698669 8.516831 8.751712 10.635860 13.286640 48 H 7.819827 7.242064 6.308672 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994518 0.000000 43 H 10.431053 7.577735 0.000000 44 H 5.418931 4.165960 9.274579 0.000000 45 H 11.589062 9.329961 2.284369 10.237016 0.000000 46 H 8.332396 7.915457 4.775623 7.386176 4.298246 47 H 13.104339 11.234533 4.719092 11.424050 2.460389 48 H 10.350175 10.114499 6.331460 8.976946 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216122924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673250104 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3198. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3198. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2984 209. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001006 -0.000001551 -0.000001133 2 9 0.000000662 -0.000000952 0.000000822 3 9 -0.000000627 0.000000907 0.000002133 4 8 -0.000000411 0.000000704 0.000000425 5 7 0.000000132 -0.000000366 0.000002024 6 7 -0.000000010 -0.000000239 -0.000001143 7 7 0.000000087 0.000000266 0.000002221 8 7 0.000000290 -0.000000354 0.000003537 9 7 -0.000000674 0.000000816 -0.000002697 10 6 -0.000000128 0.000000055 0.000000534 11 6 0.000000105 -0.000000171 -0.000000565 12 6 0.000000464 -0.000000646 0.000000952 13 6 -0.000000211 0.000000295 0.000000909 14 6 -0.000000377 0.000000516 -0.000001095 15 6 0.000000418 -0.000000448 -0.000001045 16 6 0.000000234 -0.000000206 0.000001029 17 6 -0.000000652 0.000001035 0.000001224 18 6 0.000000413 -0.000000696 -0.000001531 19 6 0.000000006 -0.000000037 0.000001471 20 6 -0.000000790 0.000001258 0.000001602 21 6 0.000000597 -0.000000743 0.000002616 22 6 0.000000858 -0.000001371 -0.000001521 23 6 -0.000000366 0.000000717 0.000001814 24 6 0.000000226 -0.000000354 -0.000001783 25 6 -0.000000109 0.000000167 0.000003030 26 6 0.000000501 -0.000000764 -0.000002266 27 6 -0.000000329 0.000000397 -0.000001584 28 6 0.000000205 -0.000000476 -0.000002518 29 6 -0.000000469 0.000000687 -0.000001760 30 6 -0.000000224 0.000000284 -0.000002306 31 6 -0.000000437 0.000000596 -0.000002524 32 1 0.000000388 -0.000000603 -0.000000509 33 1 0.000000470 -0.000000655 0.000000741 34 1 0.000000770 -0.000001108 0.000000898 35 1 -0.000000656 0.000000909 -0.000001115 36 1 -0.000000520 0.000000758 -0.000000787 37 1 -0.000000254 0.000000317 -0.000001797 38 1 -0.000000424 0.000000725 0.000001089 39 1 -0.000000952 0.000001436 0.000001099 40 1 0.000000360 -0.000000451 0.000001608 41 1 -0.000001200 0.000001833 0.000001831 42 1 0.000000888 -0.000001169 0.000002517 43 1 0.000001235 -0.000001862 -0.000001837 44 1 -0.000000377 0.000000704 0.000003543 45 1 0.000000842 -0.000001340 -0.000002502 46 1 -0.000000520 0.000000718 -0.000001167 47 1 0.000000476 -0.000000807 -0.000002894 48 1 -0.000000917 0.000001270 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001209 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 0.000000025 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 25 DE= -2.49D-10 DEPred=-3.46D-11 R= 7.21D+00 Trust test= 7.21D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00135 0.00271 0.00372 0.00379 0.00599 Eigenvalues --- 0.00757 0.01019 0.01297 0.01407 0.01516 Eigenvalues --- 0.01816 0.01875 0.01887 0.02046 0.02060 Eigenvalues --- 0.02121 0.02129 0.02150 0.02164 0.02169 Eigenvalues --- 0.02180 0.02196 0.02199 0.02202 0.02222 Eigenvalues --- 0.02233 0.02243 0.02250 0.02256 0.02266 Eigenvalues --- 0.02436 0.02486 0.02515 0.02784 0.04042 Eigenvalues --- 0.04851 0.05137 0.05262 0.05628 0.05641 Eigenvalues --- 0.05687 0.05778 0.06091 0.06665 0.06717 Eigenvalues --- 0.07839 0.08054 0.08482 0.09196 0.12670 Eigenvalues --- 0.14705 0.15381 0.15927 0.15973 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16012 Eigenvalues --- 0.16027 0.16113 0.16204 0.16487 0.17017 Eigenvalues --- 0.17379 0.19350 0.20529 0.21905 0.22174 Eigenvalues --- 0.22640 0.22780 0.23402 0.23934 0.24062 Eigenvalues --- 0.24569 0.24675 0.24849 0.24997 0.25009 Eigenvalues --- 0.25241 0.25328 0.25875 0.26436 0.27736 Eigenvalues --- 0.27953 0.28797 0.29671 0.31286 0.32125 Eigenvalues --- 0.32693 0.33734 0.34204 0.34445 0.34452 Eigenvalues --- 0.34602 0.34625 0.34859 0.35128 0.35342 Eigenvalues --- 0.35355 0.35425 0.35447 0.35503 0.35524 Eigenvalues --- 0.35569 0.35891 0.35926 0.36004 0.36422 Eigenvalues --- 0.36819 0.41097 0.41556 0.42313 0.42763 Eigenvalues --- 0.42996 0.44641 0.44809 0.45237 0.45980 Eigenvalues --- 0.46525 0.46801 0.47185 0.47453 0.47636 Eigenvalues --- 0.48659 0.49100 0.49536 0.50040 0.52099 Eigenvalues --- 0.52639 0.53852 0.55207 0.56313 0.60597 Eigenvalues --- 0.65220 0.66535 1.26344 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.94197358D-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: 0.78001 0.21999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 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0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 -0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.658656D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626064 2 9 0 -3.561109 -1.002405 1.756596 3 9 0 -6.955650 -0.902761 -1.472375 4 8 0 -0.769952 0.268951 -1.209485 5 7 0 -2.130619 1.985609 0.760070 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849556 2.695016 -0.354475 8 7 0 -3.718485 3.485797 0.630270 9 7 0 8.607270 0.942446 -1.740272 10 6 0 -1.496285 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374063 0.792762 1.062287 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802686 -2.538964 -0.892610 15 6 0 0.487236 -1.411444 0.912905 16 6 0 -3.933904 -0.794983 0.471493 17 6 0 -3.418633 -0.215436 -1.772594 18 6 0 2.653127 -0.967867 1.079330 19 6 0 -5.274815 -0.964052 0.165430 20 6 0 -4.753958 -0.374367 -2.131859 21 6 0 -3.251883 2.459107 1.323205 22 6 0 2.408396 -1.239985 2.402975 23 6 0 -5.662019 -0.746224 -1.150357 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830404 3.583200 -0.386456 26 6 0 5.137017 -0.648860 1.222026 27 6 0 3.977537 -0.103095 -0.828213 28 6 0 6.339012 -0.258805 0.653341 29 6 0 5.174329 0.288137 -1.408388 30 6 0 6.362762 0.213455 -0.667794 31 6 0 7.599857 0.615097 -1.259173 32 1 0 -1.534431 -2.011544 1.065252 33 1 0 -0.322353 1.061073 1.186853 34 1 0 -1.753683 0.384203 1.997447 35 1 0 -0.131600 -2.137465 -1.653282 36 1 0 -1.793621 -2.675188 -1.333738 37 1 0 -0.427014 -3.514973 -0.574565 38 1 0 -0.980846 1.219559 -1.284093 39 1 0 -2.686654 0.069167 -2.520301 40 1 0 -5.989028 -1.252766 0.927829 41 1 0 -5.091590 -0.214704 -3.150119 42 1 0 -3.676762 2.036307 2.222536 43 1 0 3.091389 -1.215992 3.240744 44 1 0 -2.896499 4.326360 -1.168934 45 1 0 5.135844 -1.027325 2.239277 46 1 0 3.051001 -0.047938 -1.389656 47 1 0 7.261725 -0.321981 1.221124 48 1 0 5.196964 0.653330 -2.430199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998507 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330736 8.685753 3.058348 4.814237 7 N 5.872959 4.588786 6.345542 2.789692 1.350728 8 N 7.093366 4.630046 5.844638 4.735677 2.188316 9 N 9.346144 12.809370 15.674215 9.416349 11.074392 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594286 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423331 2.826775 14 C 3.952534 4.121675 6.393141 2.825928 4.996651 15 C 1.749683 4.155505 7.832296 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251129 9.942034 4.299519 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562307 21 C 5.881787 3.502215 5.730211 4.167887 1.341102 22 C 1.712961 6.009097 10.139892 5.042683 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618535 11.076302 5.078464 6.592799 25 C 7.018092 5.114134 6.190373 3.988369 2.087228 26 C 4.704354 8.721706 12.391806 6.453442 7.744183 27 C 4.966230 8.020049 10.981302 4.777284 6.647924 28 C 6.078595 9.989120 13.478924 7.367905 8.762616 29 C 6.285157 9.380325 12.188466 5.947639 7.806784 30 C 6.760331 10.287818 13.389301 7.153469 8.793000 31 C 8.185126 11.673831 14.635987 8.377111 10.031839 32 H 2.798065 2.367222 6.087575 3.310515 4.052876 33 H 3.247186 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290738 6.384074 3.356400 2.058564 35 H 4.398902 4.967611 6.937209 2.528891 5.178811 36 H 4.822859 3.933494 5.459602 3.119502 5.120609 37 H 3.893303 4.644337 7.088921 3.852118 5.911001 38 H 5.147890 4.565158 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330643 3.839630 40 H 6.968556 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375714 42 H 5.775815 3.076401 5.748182 4.832376 2.128835 43 H 2.450049 6.819387 11.102009 6.076146 6.608582 44 H 7.960988 6.115240 6.626650 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960799 8.004206 46 H 4.891119 7.384437 10.043437 3.838303 5.967062 47 H 6.783149 10.857414 14.481919 8.412187 9.682648 48 H 7.108836 9.847566 12.289218 6.102621 8.102238 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692855 12.806730 0.000000 10 C 3.188371 2.945576 4.382088 10.300607 0.000000 11 C 2.483039 4.439739 5.824269 10.023411 1.556622 12 C 3.563352 2.419066 3.596580 10.368401 1.549739 13 C 4.629671 3.311496 4.123610 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069063 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499268 4.148111 4.289137 12.852688 2.570415 17 C 5.439415 3.597749 4.422985 12.081559 2.544528 18 C 1.375641 5.978851 7.786797 6.859393 4.379810 19 C 6.830555 5.038996 4.737024 14.141383 3.860864 20 C 6.781785 4.584295 4.858233 13.431670 3.839634 21 C 6.057988 2.199269 1.323619 12.341988 3.506263 22 C 2.314644 6.420118 7.938146 7.768883 4.752059 23 C 7.359679 5.197157 4.985776 14.380967 4.327050 24 C 2.448461 6.701744 8.668233 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816378 4.038949 26 C 3.734122 7.904370 9.791092 4.832196 6.778502 27 C 2.826803 6.481424 8.616035 4.833160 5.522536 28 C 4.869353 8.763184 10.732000 3.509612 7.872061 29 C 4.210898 7.499250 9.667641 3.510463 6.815531 30 C 5.062683 8.584782 10.678236 2.592191 7.890978 31 C 6.457319 9.717815 11.828599 1.163398 9.206842 32 H 3.327859 4.926117 5.931277 10.929370 2.141607 33 H 2.988707 2.716212 4.209843 9.397888 2.164734 34 H 4.010816 3.298573 3.917844 11.028668 2.202754 35 H 2.762647 5.290666 7.049924 9.266136 2.817750 36 H 4.039089 5.459046 6.746863 11.019577 2.762498 37 H 3.254074 6.374640 7.829189 10.141289 3.496985 38 H 3.749037 1.948286 4.036742 9.602961 1.929582 39 H 5.196858 3.505227 4.760686 11.354460 2.707597 40 H 7.575112 5.862126 5.262878 14.999655 4.724600 41 H 7.517905 5.176184 5.465388 13.819747 4.711254 42 H 6.393841 3.227006 2.153619 12.953680 3.906305 43 H 3.358371 7.254965 8.677314 7.739142 5.765306 44 H 7.140349 2.102550 2.149266 12.004749 4.873283 45 H 4.093167 8.329416 10.067587 5.636276 7.080751 46 H 2.450285 5.710592 7.898945 5.654725 4.728215 47 H 5.836452 9.726264 11.636721 3.489861 8.858518 48 H 4.844867 7.624340 9.842488 3.491386 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637758 1.395858 3.607816 4.888573 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515806 6.979308 5.317811 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153294 6.670679 8.285592 6.582116 4.722029 27 C 5.198002 5.745970 6.965659 5.365458 4.114058 28 C 7.343013 7.795162 9.378953 7.654603 5.969861 29 C 6.559489 7.017144 8.230600 6.631986 5.499620 30 C 7.520443 7.949040 9.357852 7.679193 6.297676 31 C 8.893681 9.271029 10.651390 8.982494 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744123 1.088832 2.862894 4.219210 3.069576 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619856 5.707833 3.426486 5.375242 7.004545 42 H 4.966314 2.862692 3.708385 6.236790 5.562463 43 H 4.949855 5.359200 7.150852 5.830840 3.498378 44 H 6.419631 4.447750 4.797354 7.182833 6.978976 45 H 6.339488 6.861261 8.568464 6.881854 4.849368 46 H 4.542863 5.128352 6.104225 4.615536 3.705918 47 H 8.284970 8.708887 10.371852 8.626564 6.868452 48 H 7.024473 7.442802 8.469454 6.967835 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094503 6.831747 4.141342 4.714050 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083718 25 C 4.595898 4.086200 7.275291 5.192035 4.733796 26 C 9.103091 9.074952 2.508354 10.470052 10.447741 27 C 8.047288 7.457064 2.478026 9.345298 8.832445 28 C 10.288506 10.054784 3.777563 11.645446 11.437862 29 C 9.363066 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852929 4.267242 11.726636 11.228111 31 C 11.747815 11.061668 5.696008 13.049152 12.424064 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910735 4.164713 4.700107 4.191950 5.160256 35 H 4.557898 3.809595 4.073062 5.580078 4.970286 36 H 3.372660 2.980543 5.339608 4.158630 3.833324 37 H 4.559700 4.612158 4.325551 5.527745 5.568754 38 H 3.982589 2.870654 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338933 4.593260 7.099259 3.973362 5.092392 43 H 7.563117 8.277382 2.219313 8.917084 9.545819 44 H 5.476803 4.611393 7.992614 5.951922 5.145310 45 H 9.243342 9.483319 2.740966 10.615397 10.832422 46 H 7.267107 6.483121 2.664670 8.519200 7.846962 47 H 11.230662 11.092508 4.655797 12.597284 12.474850 48 H 9.689694 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848507 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229293 7.992562 0.000000 26 C 8.946695 3.031410 11.056983 1.403410 9.163916 27 C 7.966052 3.767665 9.666356 1.403456 7.754481 28 C 9.991048 4.412899 12.145602 2.424964 9.996018 29 C 9.120074 4.950962 10.888660 2.425607 8.716509 30 C 10.072161 5.213360 12.072664 2.799705 9.795338 31 C 11.306162 6.618453 13.332006 4.228497 10.879412 32 H 4.796133 4.234465 4.852519 5.688891 5.923526 33 H 3.248882 3.772375 6.102533 4.616806 3.889311 34 H 2.646589 4.486128 5.144087 5.965872 4.132300 35 H 6.302707 4.869320 5.724860 4.861527 6.450923 36 H 5.962119 5.803428 4.326550 6.374323 6.414023 37 H 6.875395 4.699029 5.950024 5.372815 7.496382 38 H 3.673158 5.579497 5.078934 5.530393 3.132637 39 H 4.561122 7.205002 3.375561 7.307940 4.113682 40 H 4.628853 8.526017 2.163879 9.961496 5.923750 41 H 5.526700 9.388176 2.146381 9.745326 5.212952 42 H 1.080777 6.913451 4.802096 8.234465 3.148975 43 H 7.577625 1.081162 9.804315 2.946046 8.441354 44 H 3.134277 8.478481 5.777504 8.573183 1.081169 45 H 9.129532 2.740619 11.320887 2.164256 9.571443 46 H 7.305562 4.027154 8.744232 2.147713 6.984447 47 H 10.875699 5.078809 13.146371 3.409895 10.940101 48 H 9.419761 5.892395 11.023351 3.410798 8.786334 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510984 8.385686 33 H 5.721000 4.889257 6.811792 6.127497 6.989202 34 H 7.010724 6.408486 8.228718 7.720511 8.544550 35 H 6.183985 4.658799 7.121707 5.839212 6.976729 36 H 7.659744 6.338572 8.713617 7.572265 8.678383 37 H 6.511589 5.577215 7.608515 6.821579 7.746672 38 H 6.870216 5.151970 7.714890 6.226489 7.437785 39 H 8.702321 6.877810 9.572994 7.942250 9.238210 40 H 11.146307 10.185178 12.371091 11.508815 12.540436 41 H 11.132320 9.362305 12.046863 10.424757 11.728062 42 H 9.267894 8.513073 10.394501 9.725303 10.605133 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747148 8.184652 10.470869 9.027893 10.144015 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303213 3.305283 0.000000 34 H 9.906946 2.580050 1.778741 0.000000 35 H 8.216286 3.061735 4.281753 4.724170 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.053001 2.485091 4.904463 4.855808 1.774381 38 H 8.602003 4.033101 2.562090 3.473270 3.482403 39 H 10.377898 4.302693 4.507414 4.623821 3.485577 40 H 13.889913 4.520848 6.126349 4.664965 6.461756 41 H 12.858346 5.800980 6.571343 6.164231 5.526213 42 H 11.887147 4.723768 3.643594 2.545260 6.708987 43 H 6.627852 5.173382 4.588805 5.251774 5.931970 44 H 11.133512 6.856810 4.778918 5.183879 7.047006 45 H 4.583455 6.843946 5.938091 7.036794 6.643071 46 H 4.598775 5.559542 4.387235 5.894421 3.816356 47 H 2.672886 8.958308 7.709232 9.076285 8.137533 48 H 2.673323 8.039366 6.611519 8.245482 6.065124 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819332 0.000000 39 H 3.120405 4.662394 2.400290 0.000000 40 H 4.973873 6.189570 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736811 2.502193 4.302630 42 H 6.196087 7.014368 4.497943 5.229192 4.223842 43 H 6.849705 5.676360 6.556612 8.259966 9.370427 44 H 7.089794 8.242460 3.651739 4.471456 6.714670 45 H 7.968650 6.712041 7.407869 9.222111 11.204174 46 H 5.511437 4.978081 4.227704 5.849167 9.409808 47 H 9.698670 8.516831 8.751710 10.635858 13.286642 48 H 7.819817 7.242048 6.308685 7.905744 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431052 7.577735 0.000000 44 H 5.418928 4.165960 9.274575 0.000000 45 H 11.589061 9.329960 2.284366 10.237010 0.000000 46 H 8.332396 7.915479 4.775625 7.386201 4.298246 47 H 13.104337 11.234538 4.719092 11.424052 2.460389 48 H 10.350174 10.114524 6.331462 8.976976 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215379727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672506789 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.89D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000994 -0.000001560 -0.000001158 2 9 0.000000643 -0.000000940 0.000000826 3 9 -0.000000609 0.000000912 0.000002142 4 8 -0.000000500 0.000000628 0.000000392 5 7 0.000000237 -0.000000367 0.000002001 6 7 0.000000063 -0.000000243 -0.000001114 7 7 0.000000011 0.000000260 0.000002243 8 7 0.000000332 -0.000000238 0.000003460 9 7 -0.000000683 0.000000826 -0.000002692 10 6 -0.000000052 0.000000045 0.000000575 11 6 0.000000115 -0.000000172 -0.000000563 12 6 0.000000445 -0.000000598 0.000000954 13 6 -0.000000139 0.000000304 0.000000866 14 6 -0.000000375 0.000000497 -0.000001091 15 6 0.000000360 -0.000000459 -0.000001009 16 6 0.000000209 -0.000000233 0.000001104 17 6 -0.000000671 0.000001045 0.000001189 18 6 0.000000430 -0.000000664 -0.000001512 19 6 0.000000001 -0.000000026 0.000001455 20 6 -0.000000813 0.000001245 0.000001620 21 6 0.000000575 -0.000000764 0.000002575 22 6 0.000000894 -0.000001371 -0.000001588 23 6 -0.000000348 0.000000727 0.000001786 24 6 0.000000199 -0.000000368 -0.000001791 25 6 -0.000000155 0.000000142 0.000003094 26 6 0.000000451 -0.000000780 -0.000002299 27 6 -0.000000337 0.000000395 -0.000001533 28 6 0.000000209 -0.000000530 -0.000002413 29 6 -0.000000595 0.000000702 -0.000001797 30 6 -0.000000284 0.000000266 -0.000002267 31 6 -0.000000276 0.000000638 -0.000002602 32 1 0.000000398 -0.000000608 -0.000000519 33 1 0.000000464 -0.000000664 0.000000744 34 1 0.000000759 -0.000001109 0.000000897 35 1 -0.000000646 0.000000918 -0.000001123 36 1 -0.000000532 0.000000757 -0.000000791 37 1 -0.000000255 0.000000316 -0.000001797 38 1 -0.000000444 0.000000746 0.000001083 39 1 -0.000000925 0.000001443 0.000001095 40 1 0.000000361 -0.000000448 0.000001611 41 1 -0.000001192 0.000001829 0.000001837 42 1 0.000000871 -0.000001181 0.000002565 43 1 0.000001236 -0.000001867 -0.000001842 44 1 -0.000000373 0.000000685 0.000003561 45 1 0.000000851 -0.000001355 -0.000002507 46 1 -0.000000500 0.000000735 -0.000001160 47 1 0.000000497 -0.000000814 -0.000002907 48 1 -0.000000902 0.000001299 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001209 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 0.000000025 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 26 DE= -2.36D-11 DEPred=-2.66D-12 R= 8.89D+00 Trust test= 8.89D+00 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00152 0.00281 0.00368 0.00378 0.00592 Eigenvalues --- 0.00761 0.01018 0.01262 0.01410 0.01516 Eigenvalues --- 0.01817 0.01872 0.01887 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02149 0.02164 0.02169 Eigenvalues --- 0.02179 0.02195 0.02197 0.02202 0.02217 Eigenvalues --- 0.02223 0.02243 0.02246 0.02254 0.02266 Eigenvalues --- 0.02433 0.02481 0.02512 0.02782 0.04042 Eigenvalues --- 0.04854 0.05141 0.05239 0.05622 0.05641 Eigenvalues --- 0.05688 0.05772 0.06067 0.06657 0.06710 Eigenvalues --- 0.07817 0.08051 0.08472 0.09191 0.12674 Eigenvalues --- 0.14621 0.15366 0.15909 0.15966 0.15994 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16111 0.16195 0.16470 0.17034 Eigenvalues --- 0.17338 0.19387 0.20539 0.21851 0.22163 Eigenvalues --- 0.22623 0.22773 0.23362 0.23919 0.24039 Eigenvalues --- 0.24561 0.24675 0.24835 0.24995 0.25002 Eigenvalues --- 0.25241 0.25339 0.25869 0.26412 0.27737 Eigenvalues --- 0.27941 0.28786 0.29677 0.31280 0.32103 Eigenvalues --- 0.32666 0.33699 0.34206 0.34436 0.34452 Eigenvalues --- 0.34604 0.34617 0.34865 0.35107 0.35342 Eigenvalues --- 0.35355 0.35421 0.35430 0.35509 0.35524 Eigenvalues --- 0.35574 0.35892 0.35921 0.36001 0.36450 Eigenvalues --- 0.36843 0.41106 0.41574 0.42315 0.42771 Eigenvalues --- 0.42909 0.44632 0.44762 0.45208 0.45879 Eigenvalues --- 0.46521 0.46672 0.47090 0.47442 0.47608 Eigenvalues --- 0.48605 0.49111 0.49522 0.50068 0.52089 Eigenvalues --- 0.52640 0.53828 0.55184 0.56309 0.60512 Eigenvalues --- 0.65145 0.66620 1.26289 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.10852963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.51584497D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76639 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00740 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84477 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 -0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 0.00000 0.00000 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0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 -0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00004 0.00004 -2.96452 D90 0.17929 0.00000 0.00000 0.00004 0.00004 0.17933 D91 0.19230 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94703 0.00000 0.00000 0.00004 0.00004 -2.94699 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-6.463106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641761 2.626065 2 9 0 -3.561105 -1.002391 1.756604 3 9 0 -6.955656 -0.902758 -1.472357 4 8 0 -0.769955 0.268933 -1.209496 5 7 0 -2.130607 1.985611 0.760052 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849541 2.695010 -0.354498 8 7 0 -3.718464 3.485807 0.630246 9 7 0 8.607260 0.942483 -1.740257 10 6 0 -1.496285 -0.218689 -0.105508 11 6 0 -0.874467 -1.586283 0.302046 12 6 0 -1.374055 0.792762 1.062275 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802692 -2.538978 -0.892602 15 6 0 0.487234 -1.411451 0.912907 16 6 0 -3.933903 -0.794978 0.471501 17 6 0 -3.418638 -0.215449 -1.772592 18 6 0 2.653125 -0.967874 1.079331 19 6 0 -5.274816 -0.964044 0.165444 20 6 0 -4.753965 -0.374377 -2.131851 21 6 0 -3.251867 2.459119 1.323186 22 6 0 2.408396 -1.239997 2.402975 23 6 0 -5.662024 -0.746224 -1.150343 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830385 3.583198 -0.386484 26 6 0 5.137020 -0.648903 1.222013 27 6 0 3.977525 -0.103045 -0.828193 28 6 0 6.339014 -0.258838 0.653332 29 6 0 5.174315 0.288197 -1.408364 30 6 0 6.362755 0.213473 -0.667785 31 6 0 7.599848 0.615126 -1.259160 32 1 0 -1.534434 -2.011545 1.065258 33 1 0 -0.322344 1.061071 1.186837 34 1 0 -1.753675 0.384212 1.997438 35 1 0 -0.131605 -2.137484 -1.653276 36 1 0 -1.793627 -2.675202 -1.333728 37 1 0 -0.427021 -3.514986 -0.574552 38 1 0 -0.980843 1.219542 -1.284109 39 1 0 -2.686660 0.069147 -2.520303 40 1 0 -5.989028 -1.252749 0.927847 41 1 0 -5.091599 -0.214720 -3.150111 42 1 0 -3.676747 2.036327 2.222521 43 1 0 3.091390 -1.216004 3.240743 44 1 0 -2.896478 4.326354 -1.168966 45 1 0 5.135852 -1.027410 2.239249 46 1 0 3.050984 -0.047857 -1.389625 47 1 0 7.261731 -0.322047 1.221103 48 1 0 5.196944 0.653429 -2.430161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549464 4.266677 6.301179 0.000000 5 N 4.998520 3.459422 6.050408 2.945756 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814227 7 N 5.872972 4.588788 6.345546 2.789692 1.350728 8 N 7.093379 4.630051 5.844644 4.735677 2.188316 9 N 9.346143 12.809359 15.674216 9.416344 11.074359 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594298 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121679 6.393145 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984763 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594158 18 C 2.537152 6.251124 9.942034 4.299523 5.631084 19 C 6.550693 2.338817 2.347631 4.868723 4.352020 20 C 7.391096 4.115507 2.358297 4.139676 4.562308 21 C 5.881800 3.502218 5.730212 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042691 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618528 11.076302 5.078465 6.592784 25 C 7.018105 5.114138 6.190379 3.988368 2.087227 26 C 4.704354 8.721704 12.391808 6.453450 7.744189 27 C 4.966228 8.020034 10.981300 4.777272 6.647878 28 C 6.078595 9.989116 13.478926 7.367910 8.762614 29 C 6.285156 9.380310 12.188465 5.947627 7.806736 30 C 6.760330 10.287808 13.389301 7.153466 8.792973 31 C 8.185125 11.673820 14.635988 8.377107 10.031809 32 H 2.798064 2.367223 6.087573 3.310515 4.052879 33 H 3.247201 3.882278 7.411394 2.563250 2.075267 34 H 3.287765 2.290737 6.384073 3.356400 2.058563 35 H 4.398898 4.967614 6.937215 2.528888 5.178810 36 H 4.822855 3.933501 5.459608 3.119498 5.120610 37 H 3.893294 4.644341 7.088925 3.852116 5.911002 38 H 5.147901 4.565159 6.343343 0.976575 2.467268 39 H 6.424917 4.494973 4.501902 2.330640 3.839629 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375715 42 H 5.775828 3.076404 5.748181 4.832376 2.128835 43 H 2.450050 6.819384 11.102008 6.076155 6.608587 44 H 7.961001 6.115244 6.626658 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960812 8.004233 46 H 4.891117 7.384418 10.043434 3.838278 5.966992 47 H 6.783149 10.857413 14.481922 8.412197 9.682658 48 H 7.108834 9.847547 12.289215 6.102602 8.102171 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692819 12.806687 0.000000 10 C 3.188368 2.945577 4.382089 10.300599 0.000000 11 C 2.483039 4.439740 5.824271 10.023413 1.556622 12 C 3.563343 2.419066 3.596581 10.368377 1.549739 13 C 4.629669 3.311499 4.123614 11.727958 1.531760 14 C 3.005469 5.364707 6.864316 10.069075 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289142 12.852681 2.570415 17 C 5.439415 3.597753 4.422988 12.081559 2.544528 18 C 1.375640 5.978845 7.786790 6.859392 4.379809 19 C 6.830554 5.039000 4.737030 14.141378 3.860864 20 C 6.781786 4.584299 4.858237 13.431671 3.839633 21 C 6.057978 2.199269 1.323619 12.341951 3.506264 22 C 2.314645 6.420123 7.938149 7.768881 4.752062 23 C 7.359679 5.197161 4.985781 14.380966 4.327049 24 C 2.448461 6.701729 8.668216 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816337 4.038950 26 C 3.734120 7.904377 9.791098 4.832196 6.778505 27 C 2.826806 6.481373 8.615982 4.833160 5.522521 28 C 4.869351 8.763183 10.731997 3.509613 7.872061 29 C 4.210901 7.499196 9.667583 3.510463 6.815517 30 C 5.062683 8.584753 10.678203 2.592191 7.890971 31 C 6.457320 9.717782 11.828561 1.163398 9.206834 32 H 3.327859 4.926120 5.931281 10.929371 2.141607 33 H 2.988694 2.716211 4.209842 9.397860 2.164734 34 H 4.010807 3.298573 3.917844 11.028645 2.202753 35 H 2.762651 5.290664 7.049924 9.266150 2.817749 36 H 4.039093 5.459047 6.746868 11.019590 2.762498 37 H 3.254080 6.374640 7.829192 10.141308 3.496985 38 H 3.749032 1.948286 4.036741 9.602944 1.929583 39 H 5.196859 3.505229 4.760688 11.354462 2.707596 40 H 7.575110 5.862130 5.262884 14.999648 4.724600 41 H 7.517907 5.176188 5.465392 13.819752 4.711254 42 H 6.393832 3.227006 2.153618 12.953645 3.906306 43 H 3.358371 7.254970 8.677317 7.739137 5.765310 44 H 7.140339 2.102550 2.149265 12.004705 4.873284 45 H 4.093162 8.329445 10.067618 5.636277 7.080759 46 H 2.450293 5.710513 7.898866 5.654725 4.728192 47 H 5.836449 9.726276 11.636733 3.489862 8.858523 48 H 4.844871 7.624263 9.842406 3.491386 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395260 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827529 20 C 4.737412 4.794627 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400161 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515793 6.979306 5.317816 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135270 26 C 6.153291 6.670683 8.285594 6.582109 4.722027 27 C 5.198006 5.745933 6.965650 5.365481 4.114060 28 C 7.343011 7.795160 9.378954 7.654600 5.969860 29 C 6.559492 7.017107 8.230591 6.632009 5.499622 30 C 7.520444 7.949020 9.357848 7.679203 6.297676 31 C 8.893682 9.271006 10.651385 8.982506 7.708059 32 H 1.094942 2.808891 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069574 35 H 2.163088 4.183807 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740340 3.883479 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619856 5.707833 3.426486 5.375244 7.004546 42 H 4.966316 2.862693 3.708386 6.236793 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978976 45 H 6.339482 6.861282 8.568469 6.881833 4.849363 46 H 4.542871 5.128297 6.104210 4.615575 3.705923 47 H 8.284967 8.708894 10.371855 8.626554 6.868450 48 H 7.024479 7.442752 8.469442 6.967868 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094504 6.831740 4.141344 4.714051 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707785 1.467783 9.228708 9.083719 25 C 4.595902 4.086203 7.275284 5.192040 4.733801 26 C 9.103090 9.074956 2.508353 10.470052 10.447744 27 C 8.047277 7.457060 2.478026 9.345290 8.832444 28 C 10.288505 10.054787 3.777563 11.645445 11.437865 29 C 9.363055 8.615403 3.758024 10.640927 9.976632 30 C 10.408464 9.852930 4.267242 11.726631 11.228113 31 C 11.747808 11.061668 5.696008 13.049148 12.424065 32 H 2.755001 3.850919 4.315681 3.987152 4.823608 33 H 4.123103 4.469312 3.602997 5.447138 5.719568 34 H 2.910733 4.164712 4.700100 4.191949 5.160255 35 H 4.557902 3.809598 4.073064 5.580083 4.970290 36 H 3.372666 2.980545 5.339610 4.158636 3.833326 37 H 4.559703 4.612159 4.325553 5.527750 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338935 4.593260 7.099252 3.973363 5.092391 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611398 7.992608 5.951928 5.145316 45 H 9.243345 9.483325 2.740965 10.615399 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230663 11.092514 4.655797 12.597285 12.474854 48 H 9.689680 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831849 0.000000 24 C 7.848492 2.536774 9.743062 0.000000 25 C 2.089060 7.647819 5.229298 7.992546 0.000000 26 C 8.946701 3.031411 11.056984 1.403410 9.163923 27 C 7.966004 3.767662 9.666352 1.403456 7.754427 28 C 9.991045 4.412899 12.145604 2.424964 9.996016 29 C 9.120022 4.950959 10.888657 2.425607 8.716451 30 C 10.072132 5.213358 12.072663 2.799705 9.795306 31 C 11.306128 6.618451 13.332005 4.228497 10.879375 32 H 4.796137 4.234464 4.852517 5.688891 5.923529 33 H 3.248882 3.772380 6.102533 4.616791 3.889311 34 H 2.646589 4.486129 5.144085 5.965859 4.132300 35 H 6.302707 4.869319 5.724865 4.861532 6.450921 36 H 5.962122 5.803427 4.326555 6.374327 6.414025 37 H 6.875397 4.699025 5.950028 5.372822 7.496383 38 H 3.673157 5.579504 5.078936 5.530388 3.132636 39 H 4.561121 7.205007 3.375561 7.307942 4.113684 40 H 4.628856 8.526013 2.163880 9.961492 5.923755 41 H 5.526700 9.388179 2.146381 9.745329 5.212956 42 H 1.080777 6.913453 4.802096 8.234450 3.148975 43 H 7.577629 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478486 5.777512 8.573167 1.081169 45 H 9.129561 2.740623 11.320889 2.164255 9.571474 46 H 7.305491 4.027150 8.744226 2.147713 6.984366 47 H 10.875709 5.078811 13.146373 3.409895 10.940114 48 H 9.419689 5.892391 11.023346 3.410798 8.786250 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721006 4.889211 6.811789 6.127452 6.989177 34 H 7.010726 6.408453 8.228714 7.720476 8.544531 35 H 6.183977 4.658826 7.121703 5.839238 6.976741 36 H 7.659737 6.338593 8.713614 7.572287 8.678393 37 H 6.511577 5.577249 7.608510 6.821613 7.746687 38 H 6.870224 5.151942 7.714893 6.226461 7.437772 39 H 8.702326 6.877808 9.572999 7.942249 9.238212 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267899 8.513028 10.394498 9.725255 10.605105 43 H 2.929416 4.310471 4.261211 5.311817 5.293565 44 H 9.747156 8.184596 10.470867 9.027831 10.143982 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303186 3.305285 0.000000 34 H 9.906924 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281749 4.724169 0.000000 36 H 9.953351 2.502550 4.741060 4.523083 1.775829 37 H 9.053019 2.485091 4.904461 4.855810 1.774381 38 H 8.601988 4.033102 2.562090 3.473269 3.482401 39 H 10.377900 4.302690 4.507414 4.623820 3.485578 40 H 13.889907 4.520847 6.126348 4.664964 6.461761 41 H 12.858350 5.800977 6.571343 6.164230 5.526217 42 H 11.887115 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173381 4.588811 5.251776 5.931969 44 H 11.133473 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843939 5.938117 7.036813 6.643051 46 H 4.598775 5.559549 4.387166 5.894373 3.816403 47 H 2.672886 8.958304 7.709241 9.076290 8.137523 48 H 2.673323 8.039372 6.611459 8.245437 6.065162 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120403 4.662394 2.400291 0.000000 40 H 4.973880 6.189575 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736813 2.502194 4.302630 42 H 6.196091 7.014371 4.497942 5.229191 4.223843 43 H 6.849704 5.676356 6.556619 8.259971 9.370424 44 H 7.089796 8.242461 3.651739 4.471459 6.714677 45 H 7.968630 6.712009 7.407887 9.222118 11.204174 46 H 5.511472 4.978137 4.227655 5.849161 9.409796 47 H 9.698660 8.516816 8.751720 10.635865 13.286641 48 H 7.819849 7.242096 6.308643 7.905740 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431055 7.577738 0.000000 44 H 5.418934 4.165960 9.274580 0.000000 45 H 11.589065 9.329987 2.284378 10.237043 0.000000 46 H 8.332396 7.915414 4.775616 7.386117 4.298246 47 H 13.104343 11.234548 4.719094 11.424066 2.460390 48 H 10.350176 10.114457 6.331453 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216617844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673745046 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 3.74D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000950 -0.000001390 -0.000001166 2 9 0.000000684 -0.000000957 0.000000794 3 9 -0.000000489 0.000000920 0.000002182 4 8 -0.000000356 0.000000697 0.000000549 5 7 0.000000503 -0.000000495 0.000001919 6 7 0.000000111 -0.000000088 -0.000001190 7 7 -0.000000225 0.000000148 0.000002184 8 7 0.000000186 -0.000000439 0.000003268 9 7 -0.000000582 0.000000851 -0.000002739 10 6 -0.000000012 0.000000090 0.000000407 11 6 0.000000069 -0.000000131 -0.000000497 12 6 0.000000402 -0.000000608 0.000001020 13 6 -0.000000197 0.000000286 0.000000974 14 6 -0.000000352 0.000000487 -0.000001147 15 6 0.000000319 -0.000000653 -0.000000945 16 6 0.000000116 -0.000000218 0.000001074 17 6 -0.000000700 0.000001025 0.000001173 18 6 0.000000397 -0.000000659 -0.000001538 19 6 0.000000150 -0.000000036 0.000001547 20 6 -0.000000780 0.000001268 0.000001629 21 6 0.000000516 -0.000000604 0.000002689 22 6 0.000000926 -0.000001460 -0.000001625 23 6 -0.000000555 0.000000705 0.000001686 24 6 0.000000161 -0.000000321 -0.000001775 25 6 0.000000041 0.000000406 0.000003227 26 6 0.000000472 -0.000000777 -0.000002274 27 6 -0.000000274 0.000000391 -0.000001582 28 6 0.000000297 -0.000000449 -0.000002527 29 6 -0.000000515 0.000000684 -0.000001780 30 6 -0.000000227 0.000000276 -0.000002286 31 6 -0.000000583 0.000000534 -0.000002444 32 1 0.000000384 -0.000000580 -0.000000534 33 1 0.000000487 -0.000000696 0.000000744 34 1 0.000000791 -0.000001117 0.000000915 35 1 -0.000000650 0.000000907 -0.000001129 36 1 -0.000000532 0.000000767 -0.000000789 37 1 -0.000000264 0.000000321 -0.000001769 38 1 -0.000000481 0.000000709 0.000001086 39 1 -0.000000956 0.000001439 0.000001078 40 1 0.000000322 -0.000000450 0.000001580 41 1 -0.000001192 0.000001831 0.000001834 42 1 0.000000900 -0.000001227 0.000002584 43 1 0.000001207 -0.000001900 -0.000001817 44 1 -0.000000363 0.000000672 0.000003556 45 1 0.000000851 -0.000001328 -0.000002505 46 1 -0.000000516 0.000000707 -0.000001152 47 1 0.000000455 -0.000000799 -0.000002919 48 1 -0.000000898 0.000001260 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 27 DE= 1.18D-11 DEPred=-6.46D-12 R=-1.83D+00 Trust test=-1.83D+00 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00266 0.00369 0.00372 0.00598 Eigenvalues --- 0.00753 0.01020 0.01299 0.01414 0.01516 Eigenvalues --- 0.01815 0.01875 0.01894 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02156 0.02164 0.02169 Eigenvalues --- 0.02179 0.02193 0.02197 0.02202 0.02217 Eigenvalues --- 0.02223 0.02244 0.02247 0.02254 0.02266 Eigenvalues --- 0.02433 0.02483 0.02513 0.02785 0.04043 Eigenvalues --- 0.04853 0.05128 0.05246 0.05629 0.05638 Eigenvalues --- 0.05687 0.05772 0.06081 0.06668 0.06706 Eigenvalues --- 0.07831 0.08057 0.08477 0.09186 0.12676 Eigenvalues --- 0.14620 0.15379 0.15907 0.15955 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16028 0.16109 0.16184 0.16468 0.17020 Eigenvalues --- 0.17364 0.19374 0.20518 0.21871 0.22167 Eigenvalues --- 0.22626 0.22780 0.23355 0.23927 0.24031 Eigenvalues --- 0.24553 0.24671 0.24843 0.24994 0.25005 Eigenvalues --- 0.25244 0.25355 0.25873 0.26407 0.27738 Eigenvalues --- 0.27924 0.28787 0.29695 0.31285 0.32147 Eigenvalues --- 0.32670 0.33779 0.34209 0.34442 0.34453 Eigenvalues --- 0.34606 0.34612 0.34867 0.35106 0.35342 Eigenvalues --- 0.35357 0.35411 0.35431 0.35503 0.35524 Eigenvalues --- 0.35575 0.35893 0.35923 0.36013 0.36459 Eigenvalues --- 0.36860 0.41077 0.41568 0.42316 0.42725 Eigenvalues --- 0.42887 0.44629 0.44785 0.45247 0.46027 Eigenvalues --- 0.46526 0.46694 0.47133 0.47443 0.47619 Eigenvalues --- 0.48730 0.49106 0.49547 0.50088 0.52082 Eigenvalues --- 0.52629 0.53855 0.55167 0.56278 0.60518 Eigenvalues --- 0.65145 0.66700 1.26233 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.25292067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50174462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004688 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 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-3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000047 0.000004 NO Predicted change in Energy=-1.490567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641729 2.626065 2 9 0 -3.561112 -1.002410 1.756591 3 9 0 -6.955645 -0.902762 -1.472388 4 8 0 -0.769950 0.268964 -1.209476 5 7 0 -2.130628 1.985608 0.760084 6 7 0 1.554265 -1.071634 0.258284 7 7 0 -1.849566 2.695022 -0.354456 8 7 0 -3.718506 3.485782 0.630283 9 7 0 8.607279 0.942416 -1.740283 10 6 0 -1.496285 -0.218676 -0.105499 11 6 0 -0.874462 -1.586271 0.302041 12 6 0 -1.374067 0.792762 1.062296 13 6 0 -2.971536 -0.418615 -0.465980 14 6 0 -0.802682 -2.538954 -0.892616 15 6 0 0.487238 -1.411438 0.912904 16 6 0 -3.933904 -0.794985 0.471489 17 6 0 -3.418629 -0.215428 -1.772595 18 6 0 2.653129 -0.967861 1.079329 19 6 0 -5.274814 -0.964056 0.165422 20 6 0 -4.753953 -0.374360 -2.131863 21 6 0 -3.251899 2.459093 1.323215 22 6 0 2.408396 -1.239971 2.402975 23 6 0 -5.662015 -0.746224 -1.150366 24 6 0 3.939747 -0.572672 0.493813 25 6 0 -2.830421 3.583198 -0.386438 26 6 0 5.137017 -0.648837 1.222032 27 6 0 3.977545 -0.103123 -0.828226 28 6 0 6.339013 -0.258789 0.653345 29 6 0 5.174338 0.288100 -1.408403 30 6 0 6.362768 0.213440 -0.667801 31 6 0 7.599864 0.615074 -1.259182 32 1 0 -1.534428 -2.011543 1.065249 33 1 0 -0.322359 1.061077 1.186864 34 1 0 -1.753686 0.384198 1.997455 35 1 0 -0.131597 -2.137451 -1.653286 36 1 0 -1.793617 -2.675178 -1.333744 37 1 0 -0.427008 -3.514964 -0.574574 38 1 0 -0.980848 1.219572 -1.284081 39 1 0 -2.686648 0.069181 -2.520299 40 1 0 -5.989029 -1.252774 0.927817 41 1 0 -5.091582 -0.214693 -3.150124 42 1 0 -3.676779 2.036285 2.222543 43 1 0 3.091387 -1.215975 3.240746 44 1 0 -2.896518 4.326361 -1.168913 45 1 0 5.135840 -1.027277 2.239292 46 1 0 3.051012 -0.047984 -1.389675 47 1 0 7.261723 -0.321948 1.221134 48 1 0 5.196978 0.653270 -2.430222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549445 4.266676 6.301181 0.000000 5 N 4.998493 3.459416 6.050405 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058349 4.814246 7 N 5.872946 4.588781 6.345539 2.789693 1.350728 8 N 7.093353 4.630034 5.844623 4.735675 2.188317 9 N 9.346145 12.809380 15.674216 9.416354 11.074417 10 C 3.816982 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371543 2.395309 3.813932 12 C 3.594273 2.913392 6.360301 2.408375 1.444506 13 C 4.996787 2.372390 4.137678 2.423331 2.826773 14 C 3.952539 4.121674 6.393138 2.825929 4.996651 15 C 1.749683 4.155508 7.832296 2.984756 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326678 17 C 6.231265 3.618673 3.615665 2.750861 3.594157 18 C 2.537153 6.251133 9.942034 4.299516 5.631094 19 C 6.550693 2.338817 2.347631 4.868724 4.352016 20 C 7.391091 4.115507 2.358297 4.139679 4.562307 21 C 5.881774 3.502204 5.730201 4.167885 1.341102 22 C 1.712961 6.009099 10.139892 5.042675 5.805703 23 C 7.502191 3.595807 1.342267 4.996639 4.856276 24 C 3.976362 7.618541 11.076302 5.078463 6.592810 25 C 7.018079 5.114126 6.190363 3.988368 2.087228 26 C 4.704354 8.721709 12.391805 6.453437 7.744182 27 C 4.966230 8.020059 10.981303 4.777292 6.647955 28 C 6.078596 9.989124 13.478923 7.367902 8.762621 29 C 6.285158 9.380335 12.188467 5.947647 7.806817 30 C 6.760332 10.287826 13.389301 7.153472 8.793020 31 C 8.185127 11.673839 14.635987 8.377115 10.031863 32 H 2.798067 2.367224 6.087576 3.310515 4.052875 33 H 3.247172 3.882279 7.411394 2.563245 2.075267 34 H 3.287740 2.290739 6.384078 3.356399 2.058564 35 H 4.398906 4.967611 6.937205 2.528893 5.178813 36 H 4.822863 3.933492 5.459598 3.119505 5.120608 37 H 3.893313 4.644337 7.088919 3.852119 5.911000 38 H 5.147880 4.565156 6.343339 0.976575 2.467269 39 H 6.424908 4.494973 4.501902 2.330644 3.839631 40 H 6.968558 2.577660 2.611099 5.841446 5.040090 41 H 8.343923 5.199874 2.600570 4.761989 5.375714 42 H 5.775802 3.076387 5.748171 4.832373 2.128834 43 H 2.450048 6.819389 11.102008 6.076137 6.608574 44 H 7.960975 6.115232 6.626639 4.581093 3.128377 45 H 4.437414 8.710373 12.648956 6.960790 8.004192 46 H 4.891120 7.384450 10.043439 3.838318 5.967106 47 H 6.783149 10.857416 14.481918 8.412183 9.682646 48 H 7.108837 9.847579 12.289219 6.102634 8.102283 6 7 8 9 10 6 N 0.000000 7 N 5.113630 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692883 12.806767 0.000000 10 C 3.188374 2.945576 4.382083 10.300614 0.000000 11 C 2.483039 4.439739 5.824265 10.023410 1.556622 12 C 3.563360 2.419066 3.596580 10.368419 1.549739 13 C 4.629672 3.311494 4.123600 11.727967 1.531760 14 C 3.005461 5.364708 6.864306 10.069053 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499271 4.148108 4.289123 12.852694 2.570415 17 C 5.439414 3.597748 4.422975 12.081560 2.544528 18 C 1.375641 5.978856 7.786804 6.859393 4.379810 19 C 6.830557 5.038993 4.737008 14.141387 3.860864 20 C 6.781785 4.584293 4.858220 13.431669 3.839634 21 C 6.057997 2.199269 1.323619 12.342019 3.506259 22 C 2.314644 6.420112 7.938143 7.768884 4.752055 23 C 7.359679 5.197154 4.985761 14.380969 4.327050 24 C 2.448461 6.701755 8.668248 5.391895 5.480413 25 C 6.427176 1.323615 1.353480 11.816412 4.038947 26 C 3.734124 7.904369 9.791095 4.832196 6.778501 27 C 2.826801 6.481458 8.616072 4.833160 5.522545 28 C 4.869354 8.763189 10.732010 3.509612 7.872062 29 C 4.210897 7.499287 9.667683 3.510464 6.815541 30 C 5.062682 8.584804 10.678265 2.592191 7.890984 31 C 6.457318 9.717841 11.828633 1.163398 9.206848 32 H 3.327859 4.926117 5.931271 10.929369 2.141607 33 H 2.988717 2.716211 4.209845 9.397909 2.164734 34 H 4.010822 3.298573 3.917844 11.028684 2.202754 35 H 2.762643 5.290669 7.049920 9.266126 2.817751 36 H 4.039086 5.459046 6.746854 11.019569 2.762498 37 H 3.254068 6.374641 7.829182 10.141274 3.496985 38 H 3.749041 1.948288 4.036740 9.602974 1.929582 39 H 5.196857 3.505228 4.760679 11.354460 2.707597 40 H 7.575115 5.862122 5.262862 14.999661 4.724600 41 H 7.517903 5.176183 5.465376 13.819744 4.711254 42 H 6.393848 3.227006 2.153619 12.953710 3.906300 43 H 3.358371 7.254956 8.677309 7.739145 5.765301 44 H 7.140358 2.102550 2.149266 12.004786 4.873280 45 H 4.093170 8.329402 10.067575 5.636275 7.080746 46 H 2.450281 5.710641 7.898995 5.654725 4.728230 47 H 5.836453 9.726262 11.636724 3.489861 8.858517 48 H 4.844865 7.624391 9.842544 3.491386 7.138935 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557543 3.637758 1.395858 3.607813 4.888572 18 C 3.664766 4.395270 5.858883 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857953 5.827531 20 C 4.737411 4.794628 2.440110 4.672659 6.149489 21 C 4.802081 2.524082 3.400151 5.990747 5.397269 22 C 3.912928 4.498494 6.152170 4.781140 2.437327 23 C 5.073049 5.064667 2.795423 5.185889 6.520192 24 C 4.923491 5.515814 6.979310 5.317807 3.577567 25 C 5.569847 3.465015 4.005091 6.469057 6.135270 26 C 6.153296 6.670678 8.285591 6.582120 4.722030 27 C 5.198000 5.745994 6.965665 5.365444 4.114058 28 C 7.343014 7.795166 9.378953 7.654604 5.969862 29 C 6.559487 7.017169 8.230606 6.631971 5.499619 30 C 7.520442 7.949055 9.357855 7.679185 6.297675 31 C 8.893680 9.271045 10.651394 8.982485 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862897 4.219210 3.069576 35 H 2.163089 4.183811 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733726 38 H 3.224881 2.417080 2.704771 3.783055 3.728838 39 H 3.740340 3.883481 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619855 5.707834 3.426486 5.375239 7.004543 42 H 4.966309 2.862691 3.708376 6.236783 5.562462 43 H 4.949855 5.359193 7.150848 5.830842 3.498378 44 H 6.419629 4.447749 4.797348 7.182830 6.978976 45 H 6.339491 6.861251 8.568460 6.881864 4.849370 46 H 4.542860 5.128386 6.104234 4.615513 3.705916 47 H 8.284972 8.708885 10.371851 8.626568 6.868453 48 H 7.024471 7.442834 8.469463 6.967815 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750250 0.000000 19 C 1.385749 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432141 4.094497 6.831754 4.141331 4.714042 22 C 6.644804 7.241498 1.373309 8.007152 8.521343 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876820 7.707783 1.467784 9.228713 9.083717 25 C 4.595890 4.086194 7.275296 5.192025 4.733788 26 C 9.103092 9.074949 2.508354 10.470053 10.447738 27 C 8.047295 7.457066 2.478026 9.345303 8.832446 28 C 10.288508 10.054782 3.777564 11.645447 11.437860 29 C 9.363073 8.615408 3.758024 10.640940 9.976633 30 C 10.408475 9.852929 4.267242 11.726639 11.228110 31 C 11.747821 11.061669 5.696008 13.049156 12.424063 32 H 2.755004 3.850921 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603010 5.447138 5.719567 34 H 2.910738 4.164716 4.700110 4.191954 5.160260 35 H 4.557897 3.809592 4.073061 5.580075 4.970282 36 H 3.372658 2.980542 5.339607 4.158626 3.833321 37 H 4.559699 4.612157 4.325549 5.527744 5.568752 38 H 3.982587 2.870652 4.855550 5.030649 4.182783 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846171 2.167109 8.856415 3.404110 1.084593 42 H 3.338921 4.593253 7.099265 3.973350 5.092383 43 H 7.563116 8.277378 2.219313 8.917085 9.545816 44 H 5.476794 4.611386 7.992620 5.951912 5.145301 45 H 9.243340 9.483316 2.740967 10.615397 10.832419 46 H 7.267117 6.483126 2.664670 8.519207 7.846964 47 H 11.230663 11.092505 4.655797 12.597285 12.474847 48 H 9.689704 8.684226 4.627762 10.909240 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711828 8.831849 0.000000 24 C 7.848521 2.536775 9.743063 0.000000 25 C 2.089060 7.647809 5.229284 7.992576 0.000000 26 C 8.946697 3.031409 11.056982 1.403410 9.163917 27 C 7.966086 3.767667 9.666358 1.403456 7.754518 28 C 9.991057 4.412899 12.145602 2.424965 9.996026 29 C 9.120111 4.950964 10.888662 2.425607 8.716550 30 C 10.072186 5.213361 12.072665 2.799705 9.795364 31 C 11.306191 6.618454 13.332007 4.228497 10.879443 32 H 4.796128 4.234466 4.852520 5.688891 5.923523 33 H 3.248884 3.772369 6.102533 4.616817 3.889312 34 H 2.646589 4.486122 5.144090 5.965879 4.132301 35 H 6.302704 4.869321 5.724856 4.861523 6.450921 36 H 5.962111 5.803430 4.326546 6.374319 6.414018 37 H 6.875389 4.699033 5.950022 5.372809 7.496379 38 H 3.673157 5.579490 5.078933 5.530398 3.132637 39 H 4.561117 7.204997 3.375561 7.307938 4.113679 40 H 4.628842 8.526019 2.163879 9.961500 5.923740 41 H 5.526693 9.388172 2.146381 9.745323 5.212944 42 H 1.080777 6.913448 4.802086 8.234478 3.148975 43 H 7.577620 1.081162 9.804314 2.946047 8.441347 44 H 3.134277 8.478476 5.777494 8.573197 1.081169 45 H 9.129521 2.740617 11.320886 2.164256 9.571429 46 H 7.305608 4.027156 8.744235 2.147713 6.984499 47 H 10.875701 5.078809 13.146369 3.409895 10.940102 48 H 9.419810 5.892397 11.023354 3.410798 8.786391 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132631 8.076688 7.510982 8.385685 33 H 5.720999 4.889287 6.811796 6.127526 6.989220 34 H 7.010722 6.408507 8.228720 7.720532 8.544563 35 H 6.183989 4.658783 7.121707 5.839196 6.976721 36 H 7.659747 6.338559 8.713617 7.572251 8.678376 37 H 6.511593 5.577193 7.608515 6.821557 7.746660 38 H 6.870213 5.151989 7.714891 6.226509 7.437795 39 H 8.702317 6.877810 9.572990 7.942251 9.238208 40 H 11.146309 10.185185 12.371094 11.508822 12.540441 41 H 11.132316 9.362304 12.046860 10.424755 11.728058 42 H 9.267896 8.513104 10.394510 9.725338 10.605157 43 H 2.929412 4.310480 4.261211 5.311827 5.293571 44 H 9.747149 8.184690 10.470877 9.027936 10.144043 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303233 3.305283 0.000000 34 H 9.906961 2.580049 1.778741 0.000000 35 H 8.216277 3.061735 4.281755 4.724171 0.000000 36 H 9.953331 2.502550 4.741062 4.523081 1.775829 37 H 9.052987 2.485090 4.904464 4.855808 1.774381 38 H 8.602015 4.033101 2.562089 3.473270 3.482405 39 H 10.377897 4.302693 4.507413 4.623824 3.485574 40 H 13.889918 4.520850 6.126350 4.664969 6.461754 41 H 12.858343 5.800981 6.571342 6.164235 5.526208 42 H 11.887175 4.723760 3.643597 2.545259 6.708982 43 H 6.627854 5.173382 4.588797 5.251767 5.931972 44 H 11.133546 6.856807 4.778918 5.183879 7.047005 45 H 4.583454 6.843949 5.938078 7.036783 6.643082 46 H 4.598775 5.559539 4.387277 5.894451 3.816328 47 H 2.672885 8.958309 7.709230 9.076283 8.137538 48 H 2.673323 8.039364 6.611558 8.245510 6.065102 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819332 0.000000 39 H 3.120405 4.662393 2.400289 0.000000 40 H 4.973869 6.189569 6.007234 4.954067 0.000000 41 H 4.497755 6.267654 4.736809 2.502193 4.302630 42 H 6.196076 7.014360 4.497941 5.229188 4.223828 43 H 6.849707 5.676365 6.556603 8.259961 9.370430 44 H 7.089790 8.242457 3.651739 4.471451 6.714659 45 H 7.968659 6.712057 7.407858 9.222107 11.204175 46 H 5.511416 4.978047 4.227735 5.849170 9.409816 47 H 9.698674 8.516836 8.751706 10.635854 13.286644 48 H 7.819798 7.242017 6.308714 7.905747 11.833688 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431048 7.577731 0.000000 44 H 5.418919 4.165960 9.274567 0.000000 45 H 11.589058 9.329949 2.284361 10.236996 0.000000 46 H 8.332395 7.915521 4.775628 7.386254 4.298246 47 H 13.104333 11.234541 4.719091 11.424052 2.460389 48 H 10.350173 10.114569 6.331466 8.977036 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865649 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217729250 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674855802 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 28. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000997 -0.000001701 -0.000001205 2 9 0.000000608 -0.000000941 0.000000785 3 9 -0.000000743 0.000000892 0.000002106 4 8 -0.000000553 0.000000655 0.000000217 5 7 0.000000185 -0.000000176 0.000001522 6 7 0.000000183 -0.000000343 -0.000000990 7 7 -0.000000045 0.000000248 0.000002574 8 7 0.000000286 0.000000237 0.000003322 9 7 -0.000000647 0.000000846 -0.000002708 10 6 -0.000000050 0.000000026 0.000000745 11 6 0.000000215 -0.000000186 -0.000000652 12 6 0.000000450 -0.000000371 0.000000927 13 6 -0.000000061 0.000000312 0.000000726 14 6 -0.000000415 0.000000449 -0.000001000 15 6 0.000000275 -0.000000325 -0.000000951 16 6 0.000000283 -0.000000298 0.000001356 17 6 -0.000000713 0.000001064 0.000001105 18 6 0.000000511 -0.000000613 -0.000001411 19 6 -0.000000233 -0.000000012 0.000001261 20 6 -0.000000970 0.000001181 0.000001681 21 6 0.000000890 -0.000001144 0.000002751 22 6 0.000000932 -0.000001291 -0.000001706 23 6 0.000000007 0.000000799 0.000001825 24 6 0.000000118 -0.000000444 -0.000001863 25 6 -0.000000073 -0.000000231 0.000003055 26 6 0.000000446 -0.000000734 -0.000002392 27 6 -0.000000336 0.000000374 -0.000001426 28 6 0.000000150 -0.000000560 -0.000002492 29 6 -0.000000559 0.000000716 -0.000001704 30 6 -0.000000175 0.000000284 -0.000002291 31 6 -0.000000437 0.000000599 -0.000002543 32 1 0.000000368 -0.000000631 -0.000000480 33 1 0.000000412 -0.000000648 0.000000761 34 1 0.000000692 -0.000001163 0.000000894 35 1 -0.000000623 0.000000961 -0.000001133 36 1 -0.000000561 0.000000750 -0.000000814 37 1 -0.000000252 0.000000312 -0.000001824 38 1 -0.000000396 0.000000760 0.000001088 39 1 -0.000000896 0.000001435 0.000001127 40 1 0.000000409 -0.000000448 0.000001653 41 1 -0.000001166 0.000001828 0.000001875 42 1 0.000000716 -0.000001188 0.000002680 43 1 0.000001245 -0.000001851 -0.000001878 44 1 -0.000000417 0.000000701 0.000003580 45 1 0.000000849 -0.000001391 -0.000002478 46 1 -0.000000475 0.000000771 -0.000001173 47 1 0.000000484 -0.000000830 -0.000002903 48 1 -0.000000915 0.000001318 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003580 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000080 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 28 DE= 2.55D-11 DEPred=-1.49D-11 R=-1.71D+00 Trust test=-1.71D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00162 0.00285 0.00364 0.00391 0.00594 Eigenvalues --- 0.00757 0.01018 0.01245 0.01426 0.01516 Eigenvalues --- 0.01818 0.01873 0.01890 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02151 0.02165 0.02170 Eigenvalues --- 0.02180 0.02193 0.02197 0.02204 0.02215 Eigenvalues --- 0.02223 0.02244 0.02246 0.02254 0.02267 Eigenvalues --- 0.02433 0.02482 0.02512 0.02782 0.04038 Eigenvalues --- 0.04853 0.05117 0.05223 0.05620 0.05641 Eigenvalues --- 0.05689 0.05775 0.06062 0.06654 0.06712 Eigenvalues --- 0.07820 0.08039 0.08468 0.09182 0.12681 Eigenvalues --- 0.14549 0.15324 0.15882 0.15952 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16008 Eigenvalues --- 0.16029 0.16108 0.16185 0.16467 0.17025 Eigenvalues --- 0.17322 0.19434 0.20565 0.21798 0.22156 Eigenvalues --- 0.22603 0.22768 0.23320 0.23913 0.24014 Eigenvalues --- 0.24530 0.24667 0.24842 0.24993 0.25008 Eigenvalues --- 0.25246 0.25367 0.25869 0.26363 0.27756 Eigenvalues --- 0.27908 0.28761 0.29688 0.31286 0.32102 Eigenvalues --- 0.32652 0.33720 0.34201 0.34439 0.34453 Eigenvalues --- 0.34594 0.34614 0.34872 0.35103 0.35342 Eigenvalues --- 0.35358 0.35397 0.35437 0.35509 0.35521 Eigenvalues --- 0.35581 0.35893 0.35929 0.36006 0.36439 Eigenvalues --- 0.36856 0.41003 0.41575 0.42317 0.42736 Eigenvalues --- 0.42923 0.44616 0.44720 0.45210 0.45930 Eigenvalues --- 0.46507 0.46585 0.47113 0.47437 0.47630 Eigenvalues --- 0.48686 0.49099 0.49522 0.50095 0.52130 Eigenvalues --- 0.52595 0.53837 0.55144 0.56272 0.60470 Eigenvalues --- 0.65070 0.66654 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.11826789D-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: 0.30491 0.69509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 0.00000 -0.00000 0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 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 0.000212 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.719529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641751 2.626065 2 9 0 -3.561107 -1.002400 1.756599 3 9 0 -6.955653 -0.902761 -1.472367 4 8 0 -0.769953 0.268943 -1.209489 5 7 0 -2.130614 1.985610 0.760061 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849549 2.695013 -0.354486 8 7 0 -3.718476 3.485802 0.630256 9 7 0 8.607265 0.942462 -1.740265 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374060 0.792762 1.062282 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892605 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418636 -0.215442 -1.772593 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964050 0.165437 20 6 0 -4.753961 -0.374372 -2.131855 21 6 0 -3.251877 2.459113 1.323194 22 6 0 2.408397 -1.239990 2.402975 23 6 0 -5.662021 -0.746225 -1.150350 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830395 3.583199 -0.386471 26 6 0 5.137019 -0.648883 1.222019 27 6 0 3.977531 -0.103068 -0.828203 28 6 0 6.339014 -0.258824 0.653335 29 6 0 5.174322 0.288168 -1.408376 30 6 0 6.362759 0.213463 -0.667790 31 6 0 7.599853 0.615110 -1.259167 32 1 0 -1.534432 -2.011544 1.065256 33 1 0 -0.322350 1.061072 1.186847 34 1 0 -1.753681 0.384208 1.997443 35 1 0 -0.131602 -2.137474 -1.653279 36 1 0 -1.793624 -2.675195 -1.333732 37 1 0 -0.427017 -3.514979 -0.574558 38 1 0 -0.980844 1.219552 -1.284100 39 1 0 -2.686657 0.069159 -2.520301 40 1 0 -5.989028 -1.252760 0.927837 41 1 0 -5.091594 -0.214711 -3.150115 42 1 0 -3.676757 2.036317 2.222527 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896488 4.326357 -1.168951 45 1 0 5.135849 -1.027371 2.239261 46 1 0 3.050993 -0.047894 -1.389640 47 1 0 7.261729 -0.322019 1.221111 48 1 0 5.196954 0.653382 -2.430180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998513 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814232 7 N 5.872965 4.588788 6.345544 2.789691 1.350727 8 N 7.093372 4.630051 5.844640 4.735676 2.188317 9 N 9.346143 12.809366 15.674216 9.416347 11.074377 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594291 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832296 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631087 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881794 3.502218 5.730211 4.167886 1.341102 22 C 1.712962 6.009095 10.139892 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078464 6.592793 25 C 7.018098 5.114138 6.190377 3.988368 2.087227 26 C 4.704354 8.721706 12.391807 6.453446 7.744188 27 C 4.966229 8.020042 10.981301 4.777277 6.647901 28 C 6.078595 9.989119 13.478925 7.367908 8.762617 29 C 6.285156 9.380318 12.188466 5.947633 7.806761 30 C 6.760331 10.287813 13.389301 7.153468 8.792988 31 C 8.185126 11.673826 14.635988 8.377109 10.031826 32 H 2.798065 2.367222 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384073 3.356400 2.058564 35 H 4.398900 4.967611 6.937212 2.528889 5.178810 36 H 4.822857 3.933496 5.459605 3.119500 5.120609 37 H 3.893299 4.644338 7.088923 3.852117 5.911001 38 H 5.147894 4.565159 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775822 3.076404 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076150 6.608585 44 H 7.960993 6.115244 6.626655 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960805 8.004222 46 H 4.891118 7.384427 10.043435 3.838290 5.967026 47 H 6.783149 10.857415 14.481921 8.412192 9.682656 48 H 7.108835 9.847557 12.289216 6.102611 8.102204 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692838 12.806711 0.000000 10 C 3.188370 2.945576 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311497 4.123611 11.727960 1.531760 14 C 3.005467 5.364706 6.864314 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289140 12.852685 2.570415 17 C 5.439415 3.597750 4.422984 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379809 19 C 6.830554 5.038999 4.737027 14.141381 3.860864 20 C 6.781786 4.584297 4.858233 13.431671 3.839634 21 C 6.057984 2.199269 1.323620 12.341972 3.506263 22 C 2.314644 6.420120 7.938149 7.768881 4.752060 23 C 7.359679 5.197160 4.985778 14.380967 4.327050 24 C 2.448461 6.701737 8.668225 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816358 4.038949 26 C 3.734121 7.904375 9.791098 4.832196 6.778504 27 C 2.826805 6.481398 8.616009 4.833160 5.522529 28 C 4.869352 8.763185 10.732001 3.509612 7.872062 29 C 4.210900 7.499223 9.667613 3.510463 6.815524 30 C 5.062683 8.584768 10.678222 2.592191 7.890975 31 C 6.457319 9.717800 11.828582 1.163398 9.206839 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988701 2.716212 4.209843 9.397877 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762649 5.290664 7.049923 9.266142 2.817750 36 H 4.039091 5.459046 6.746865 11.019583 2.762498 37 H 3.254076 6.374640 7.829190 10.141297 3.496985 38 H 3.749034 1.948285 4.036741 9.602953 1.929582 39 H 5.196859 3.505227 4.760684 11.354461 2.707596 40 H 7.575111 5.862129 5.262882 14.999652 4.724600 41 H 7.517906 5.176185 5.465387 13.819750 4.711254 42 H 6.393837 3.227006 2.153619 12.953665 3.906305 43 H 3.358371 7.254967 8.677317 7.739140 5.765308 44 H 7.140343 2.102550 2.149265 12.004728 4.873283 45 H 4.093164 8.329433 10.067606 5.636276 7.080756 46 H 2.450289 5.710551 7.898904 5.654725 4.728203 47 H 5.836451 9.726272 11.636731 3.489861 8.858521 48 H 4.844869 7.624301 9.842447 3.491385 7.138912 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670683 8.285593 6.582111 4.722028 27 C 5.198004 5.745952 6.965655 5.365470 4.114059 28 C 7.343012 7.795164 9.378954 7.654600 5.969860 29 C 6.559491 7.017127 8.230596 6.631997 5.499621 30 C 7.520443 7.949032 9.357850 7.679197 6.297676 31 C 8.893681 9.271019 10.651388 8.982499 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004545 42 H 4.966316 2.862693 3.708384 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447750 4.797356 7.182833 6.978976 45 H 6.339485 6.861274 8.568467 6.881842 4.849365 46 H 4.542867 5.128325 6.104217 4.615556 3.705921 47 H 8.284968 8.708893 10.371854 8.626558 6.868451 48 H 7.024476 7.442778 8.469448 6.967852 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094502 6.831745 4.141343 4.714049 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467783 9.228709 9.083719 25 C 4.595901 4.086201 7.275288 5.192039 4.733798 26 C 9.103091 9.074954 2.508353 10.470052 10.447742 27 C 8.047283 7.457062 2.478026 9.345294 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363061 8.615405 3.758024 10.640931 9.976632 30 C 10.408467 9.852930 4.267242 11.726634 11.228112 31 C 11.747812 11.061668 5.696007 13.049150 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191949 5.160255 35 H 4.557899 3.809597 4.073063 5.580080 4.970288 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568755 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593258 7.099258 3.973363 5.092389 43 H 7.563116 8.277384 2.219312 8.917084 9.545820 44 H 5.476807 4.611394 7.992611 5.951927 5.145313 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267100 6.483118 2.664670 8.519195 7.846960 47 H 11.230663 11.092511 4.655797 12.597285 12.474852 48 H 9.689687 8.684219 4.627762 10.909228 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848501 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229296 7.992555 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163921 27 C 7.966029 3.767663 9.666354 1.403456 7.754454 28 C 9.991049 4.412899 12.145603 2.424964 9.996019 29 C 9.120049 4.950960 10.888658 2.425607 8.716480 30 C 10.072149 5.213359 12.072663 2.799705 9.795323 31 C 11.306147 6.618452 13.332006 4.228497 10.879394 32 H 4.796135 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486130 5.144085 5.965868 4.132300 35 H 6.302706 4.869319 5.724862 4.861529 6.450921 36 H 5.962120 5.803428 4.326552 6.374324 6.414023 37 H 6.875396 4.699026 5.950026 5.372817 7.496382 38 H 3.673157 5.579500 5.078936 5.530390 3.132636 39 H 4.561119 7.205004 3.375561 7.307941 4.113681 40 H 4.628856 8.526015 2.163879 9.961494 5.923755 41 H 5.526698 9.388177 2.146381 9.745327 5.212953 42 H 1.080777 6.913454 4.802095 8.234460 3.148975 43 H 7.577629 1.081162 9.804315 2.946045 8.441357 44 H 3.134277 8.478483 5.777509 8.573175 1.081169 45 H 9.129550 2.740621 11.320888 2.164256 9.571461 46 H 7.305526 4.027152 8.744229 2.147713 6.984405 47 H 10.875708 5.078810 13.146372 3.409895 10.940110 48 H 9.419725 5.892393 11.023348 3.410798 8.786291 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721005 4.889235 6.811793 6.127476 6.989192 34 H 7.010728 6.408471 8.228719 7.720495 8.544543 35 H 6.183980 4.658813 7.121704 5.839225 6.976734 36 H 7.659740 6.338582 8.713614 7.572276 8.678387 37 H 6.511581 5.577231 7.608510 6.821596 7.746678 38 H 6.870220 5.151956 7.714892 6.226475 7.437779 39 H 8.702324 6.877809 9.572997 7.942250 9.238211 40 H 11.146306 10.185174 12.371090 11.508811 12.540434 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267900 8.513051 10.394503 9.725280 10.605122 43 H 2.929414 4.310474 4.261211 5.311820 5.293567 44 H 9.747153 8.184623 10.470869 9.027861 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305283 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485578 40 H 13.889910 4.520847 6.126349 4.664964 6.461758 41 H 12.858348 5.800979 6.571343 6.164229 5.526215 42 H 11.887134 4.723770 3.643595 2.545260 6.708988 43 H 6.627849 5.173382 4.588808 5.251777 5.931969 44 H 11.133493 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843942 5.938106 7.036807 6.643060 46 H 4.598775 5.559546 4.387200 5.894398 3.816380 47 H 2.672886 8.958306 7.709239 9.076291 8.137527 48 H 2.673323 8.039369 6.611491 8.245461 6.065143 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502194 4.302630 42 H 6.196088 7.014370 4.497942 5.229190 4.223843 43 H 6.849704 5.676358 6.556615 8.259969 9.370426 44 H 7.089795 8.242460 3.651738 4.471455 6.714676 45 H 7.968638 6.712023 7.407879 9.222115 11.204174 46 H 5.511455 4.978110 4.227678 5.849164 9.409802 47 H 9.698664 8.516821 8.751716 10.635862 13.286642 48 H 7.819834 7.242072 6.308664 7.905742 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431054 7.577739 0.000000 44 H 5.418930 4.165960 9.274577 0.000000 45 H 11.589063 9.329978 2.284373 10.237028 0.000000 46 H 8.332396 7.915447 4.775620 7.386156 4.298246 47 H 13.104340 11.234547 4.719093 11.424061 2.460390 48 H 10.350175 10.114491 6.331457 8.976929 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216053447 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673180547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 218. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1408 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001013 -0.000001545 -0.000001165 2 9 0.000000654 -0.000000947 0.000000821 3 9 -0.000000584 0.000000913 0.000002150 4 8 -0.000000491 0.000000659 0.000000489 5 7 0.000000168 -0.000000320 0.000002007 6 7 0.000000036 -0.000000224 -0.000001194 7 7 0.000000021 0.000000235 0.000002270 8 7 0.000000297 -0.000000363 0.000003590 9 7 -0.000000664 0.000000822 -0.000002699 10 6 -0.000000057 0.000000046 0.000000462 11 6 0.000000059 -0.000000151 -0.000000547 12 6 0.000000437 -0.000000606 0.000000993 13 6 -0.000000215 0.000000287 0.000000884 14 6 -0.000000364 0.000000501 -0.000001108 15 6 0.000000402 -0.000000483 -0.000000981 16 6 0.000000217 -0.000000198 0.000000974 17 6 -0.000000596 0.000001029 0.000001301 18 6 0.000000344 -0.000000686 -0.000001558 19 6 0.000000101 -0.000000036 0.000001537 20 6 -0.000000757 0.000001268 0.000001591 21 6 0.000000558 -0.000000777 0.000002627 22 6 0.000000874 -0.000001380 -0.000001495 23 6 -0.000000480 0.000000702 0.000001776 24 6 0.000000246 -0.000000347 -0.000001773 25 6 -0.000000078 0.000000200 0.000002968 26 6 0.000000498 -0.000000773 -0.000002261 27 6 -0.000000313 0.000000406 -0.000001599 28 6 0.000000242 -0.000000454 -0.000002561 29 6 -0.000000447 0.000000695 -0.000001761 30 6 -0.000000221 0.000000277 -0.000002298 31 6 -0.000000486 0.000000575 -0.000002498 32 1 0.000000407 -0.000000597 -0.000000528 33 1 0.000000473 -0.000000672 0.000000749 34 1 0.000000780 -0.000001096 0.000000889 35 1 -0.000000655 0.000000910 -0.000001115 36 1 -0.000000520 0.000000763 -0.000000788 37 1 -0.000000259 0.000000315 -0.000001788 38 1 -0.000000450 0.000000721 0.000001069 39 1 -0.000000956 0.000001442 0.000001090 40 1 0.000000338 -0.000000451 0.000001590 41 1 -0.000001203 0.000001833 0.000001820 42 1 0.000000913 -0.000001168 0.000002491 43 1 0.000001228 -0.000001874 -0.000001823 44 1 -0.000000373 0.000000712 0.000003537 45 1 0.000000837 -0.000001334 -0.000002498 46 1 -0.000000532 0.000000707 -0.000001161 47 1 0.000000465 -0.000000799 -0.000002902 48 1 -0.000000910 0.000001257 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003590 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000029 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 29 DE= -2.00D-11 DEPred=-3.72D-11 R= 5.38D-01 Trust test= 5.38D-01 RLast= 9.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00140 0.00260 0.00368 0.00375 0.00601 Eigenvalues --- 0.00749 0.01018 0.01316 0.01425 0.01516 Eigenvalues --- 0.01815 0.01874 0.01901 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02149 0.02165 0.02169 Eigenvalues --- 0.02179 0.02193 0.02197 0.02203 0.02220 Eigenvalues --- 0.02225 0.02244 0.02249 0.02255 0.02267 Eigenvalues --- 0.02433 0.02483 0.02513 0.02783 0.04043 Eigenvalues --- 0.04855 0.05137 0.05230 0.05631 0.05641 Eigenvalues --- 0.05687 0.05767 0.06082 0.06672 0.06704 Eigenvalues --- 0.07840 0.08059 0.08479 0.09179 0.12689 Eigenvalues --- 0.14588 0.15383 0.15913 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16007 Eigenvalues --- 0.16032 0.16105 0.16188 0.16476 0.17040 Eigenvalues --- 0.17386 0.19388 0.20549 0.21865 0.22168 Eigenvalues --- 0.22626 0.22780 0.23354 0.23932 0.24021 Eigenvalues --- 0.24574 0.24665 0.24861 0.24991 0.25001 Eigenvalues --- 0.25249 0.25373 0.25875 0.26423 0.27747 Eigenvalues --- 0.27892 0.28794 0.29705 0.31289 0.32153 Eigenvalues --- 0.32675 0.33817 0.34205 0.34442 0.34452 Eigenvalues --- 0.34593 0.34609 0.34874 0.35114 0.35342 Eigenvalues --- 0.35359 0.35394 0.35439 0.35504 0.35521 Eigenvalues --- 0.35578 0.35893 0.35914 0.36004 0.36455 Eigenvalues --- 0.36810 0.41046 0.41564 0.42318 0.42752 Eigenvalues --- 0.42872 0.44616 0.44772 0.45264 0.46060 Eigenvalues --- 0.46527 0.46764 0.47193 0.47452 0.47603 Eigenvalues --- 0.48915 0.49121 0.49578 0.50113 0.52145 Eigenvalues --- 0.52609 0.53833 0.55160 0.56275 0.60553 Eigenvalues --- 0.65150 0.66706 1.26221 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.40743067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74765 0.25235 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 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3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000009 0.000004 NO Predicted change in Energy=-4.106853D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641747 2.626065 2 9 0 -3.561109 -1.002404 1.756597 3 9 0 -6.955650 -0.902763 -1.472374 4 8 0 -0.769954 0.268949 -1.209486 5 7 0 -2.130619 1.985610 0.760067 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849554 2.695016 -0.354478 8 7 0 -3.718483 3.485799 0.630265 9 7 0 8.607269 0.942449 -1.740271 10 6 0 -1.496286 -0.218682 -0.105503 11 6 0 -0.874464 -1.586276 0.302044 12 6 0 -1.374063 0.792763 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538965 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794984 0.471494 17 6 0 -3.418634 -0.215438 -1.772593 18 6 0 2.653128 -0.967867 1.079331 19 6 0 -5.274815 -0.964053 0.165432 20 6 0 -4.753959 -0.374369 -2.131857 21 6 0 -3.251883 2.459109 1.323201 22 6 0 2.408397 -1.239984 2.402976 23 6 0 -5.662020 -0.746226 -1.150355 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830402 3.583200 -0.386462 26 6 0 5.137019 -0.648871 1.222022 27 6 0 3.977535 -0.103084 -0.828209 28 6 0 6.339014 -0.258815 0.653338 29 6 0 5.174327 0.288149 -1.408384 30 6 0 6.362762 0.213456 -0.667793 31 6 0 7.599856 0.615099 -1.259172 32 1 0 -1.534431 -2.011543 1.065254 33 1 0 -0.322354 1.061074 1.186852 34 1 0 -1.753684 0.384205 1.997446 35 1 0 -0.131601 -2.137466 -1.653281 36 1 0 -1.793621 -2.675190 -1.333735 37 1 0 -0.427013 -3.514974 -0.574563 38 1 0 -0.980846 1.219557 -1.284095 39 1 0 -2.686654 0.069165 -2.520300 40 1 0 -5.989028 -1.252766 0.927831 41 1 0 -5.091591 -0.214706 -3.150118 42 1 0 -3.676764 2.036310 2.222532 43 1 0 3.091390 -1.215990 3.240745 44 1 0 -2.896496 4.326359 -1.168940 45 1 0 5.135847 -1.027345 2.239270 46 1 0 3.050998 -0.047920 -1.389650 47 1 0 7.261728 -0.321999 1.221117 48 1 0 5.196961 0.653350 -2.430192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998510 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330736 8.685753 3.058349 4.814238 7 N 5.872962 4.588788 6.345544 2.789692 1.350727 8 N 7.093370 4.630050 5.844640 4.735677 2.188316 9 N 9.346144 12.809371 15.674216 9.416350 11.074390 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984760 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750859 3.594157 18 C 2.537153 6.251129 9.942034 4.299521 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881791 3.502217 5.730210 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042684 5.805710 23 C 7.502193 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618535 11.076302 5.078465 6.592799 25 C 7.018095 5.114137 6.190375 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453445 7.744188 27 C 4.966229 8.020047 10.981302 4.777283 6.647918 28 C 6.078595 9.989121 13.478925 7.367908 8.762620 29 C 6.285157 9.380324 12.188466 5.947638 7.806778 30 C 6.760331 10.287818 13.389302 7.153470 8.792999 31 C 8.185126 11.673831 14.635988 8.377112 10.031838 32 H 2.798065 2.367222 6.087575 3.310515 4.052878 33 H 3.247188 3.882279 7.411394 2.563249 2.075267 34 H 3.287758 2.290738 6.384073 3.356400 2.058563 35 H 4.398902 4.967611 6.937209 2.528889 5.178811 36 H 4.822858 3.933494 5.459603 3.119501 5.120609 37 H 3.893302 4.644337 7.088922 3.852117 5.911001 38 H 5.147892 4.565159 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330641 3.839628 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761987 5.375713 42 H 5.775820 3.076403 5.748180 4.832376 2.128835 43 H 2.450049 6.819388 11.102009 6.076147 6.608583 44 H 7.960990 6.115243 6.626653 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960802 8.004215 46 H 4.891119 7.384435 10.043437 3.838299 5.967050 47 H 6.783149 10.857416 14.481921 8.412191 9.682655 48 H 7.108836 9.847564 12.289217 6.102619 8.102228 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692851 12.806727 0.000000 10 C 3.188372 2.945577 4.382088 10.300608 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368401 1.549739 13 C 4.629671 3.311498 4.123611 11.727963 1.531760 14 C 3.005465 5.364707 6.864314 10.069064 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289140 12.852689 2.570415 17 C 5.439415 3.597750 4.422985 12.081560 2.544528 18 C 1.375640 5.978851 7.786798 6.859393 4.379810 19 C 6.830556 5.038999 4.737027 14.141383 3.860864 20 C 6.781786 4.584297 4.858233 13.431671 3.839634 21 C 6.057989 2.199269 1.323619 12.341986 3.506263 22 C 2.314644 6.420118 7.938148 7.768882 4.752059 23 C 7.359680 5.197159 4.985778 14.380968 4.327050 24 C 2.448461 6.701743 8.668232 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816374 4.038949 26 C 3.734122 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481416 8.616027 4.833160 5.522534 28 C 4.869353 8.763187 10.732004 3.509612 7.872063 29 C 4.210899 7.499242 9.667633 3.510463 6.815530 30 C 5.062683 8.584779 10.678234 2.592191 7.890978 31 C 6.457319 9.717812 11.828597 1.163398 9.206842 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988708 2.716211 4.209843 9.397888 2.164734 34 H 4.010818 3.298573 3.917844 11.028668 2.202753 35 H 2.762647 5.290665 7.049923 9.266137 2.817750 36 H 4.039089 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829190 10.141290 3.496985 38 H 3.749037 1.948286 4.036741 9.602960 1.929582 39 H 5.196859 3.505227 4.760685 11.354461 2.707596 40 H 7.575113 5.862129 5.262882 14.999655 4.724600 41 H 7.517906 5.176185 5.465387 13.819748 4.711254 42 H 6.393842 3.227006 2.153619 12.953679 3.906305 43 H 3.358371 7.254965 8.677315 7.739141 5.765307 44 H 7.140348 2.102550 2.149266 12.004745 4.873283 45 H 4.093166 8.329425 10.067598 5.636276 7.080754 46 H 2.450287 5.710577 7.898931 5.654725 4.728211 47 H 5.836451 9.726270 11.636729 3.489861 8.858521 48 H 4.844868 7.624327 9.842475 3.491385 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737412 4.794626 2.440110 4.672662 6.149490 21 C 4.802085 2.524082 3.400159 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515806 6.979309 5.317811 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153294 6.670684 8.285593 6.582113 4.722029 27 C 5.198003 5.745966 6.965658 5.365462 4.114059 28 C 7.343012 7.795166 9.378954 7.654601 5.969861 29 C 6.559490 7.017140 8.230599 6.631989 5.499620 30 C 7.520443 7.949040 9.357853 7.679193 6.297676 31 C 8.893681 9.271028 10.651390 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619856 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708385 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447749 4.797356 7.182833 6.978976 45 H 6.339486 6.861269 8.568466 6.881848 4.849367 46 H 4.542865 5.128343 6.104223 4.615544 3.705920 47 H 8.284969 8.708893 10.371854 8.626560 6.868451 48 H 7.024475 7.442795 8.469453 6.967841 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094502 6.831749 4.141343 4.714049 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595900 4.086199 7.275291 5.192037 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447742 27 C 8.047287 7.457064 2.478026 9.345297 8.832445 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363065 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852930 4.267242 11.726636 11.228112 31 C 11.747815 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603006 5.447138 5.719568 34 H 2.910734 4.164712 4.700109 4.191949 5.160255 35 H 4.557898 3.809595 4.073063 5.580078 4.970286 36 H 3.372660 2.980544 5.339608 4.158630 3.833324 37 H 4.559700 4.612159 4.325550 5.527746 5.568755 38 H 3.982590 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338934 4.593259 7.099261 3.973363 5.092390 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476805 4.611393 7.992614 5.951925 5.145311 45 H 9.243343 9.483321 2.740966 10.615399 10.832423 46 H 7.267105 6.483120 2.664670 8.519199 7.846961 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689693 8.684221 4.627762 10.909232 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848508 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229294 7.992562 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163921 27 C 7.966046 3.767664 9.666356 1.403456 7.754472 28 C 9.991053 4.412899 12.145603 2.424964 9.996022 29 C 9.120068 4.950961 10.888660 2.425607 8.716500 30 C 10.072160 5.213359 12.072664 2.799705 9.795335 31 C 11.306161 6.618452 13.332007 4.228497 10.879409 32 H 4.796135 4.234465 4.852519 5.688891 5.923527 33 H 3.248882 3.772376 6.102532 4.616807 3.889311 34 H 2.646589 4.486130 5.144085 5.965873 4.132300 35 H 6.302706 4.869320 5.724859 4.861527 6.450921 36 H 5.962119 5.803428 4.326550 6.374323 6.414023 37 H 6.875395 4.699028 5.950025 5.372814 7.496381 38 H 3.673158 5.579498 5.078935 5.530394 3.132636 39 H 4.561120 7.205002 3.375561 7.307940 4.113681 40 H 4.628855 8.526017 2.163879 9.961497 5.923753 41 H 5.526698 9.388176 2.146381 9.745326 5.212951 42 H 1.080777 6.913453 4.802095 8.234467 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478481 5.777507 8.573182 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571453 46 H 7.305550 4.027153 8.744231 2.147713 6.984432 47 H 10.875707 5.078810 13.146372 3.409895 10.940109 48 H 9.419750 5.892394 11.023350 3.410798 8.786320 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076686 7.510985 8.385686 33 H 5.721005 4.889252 6.811796 6.127493 6.989202 34 H 7.010729 6.408483 8.228722 7.720508 8.544551 35 H 6.183983 4.658804 7.121705 5.839217 6.976731 36 H 7.659742 6.338576 8.713615 7.572269 8.678384 37 H 6.511583 5.577220 7.608511 6.821584 7.746672 38 H 6.870220 5.151966 7.714893 6.226486 7.437785 39 H 8.702322 6.877810 9.572995 7.942250 9.238210 40 H 11.146308 10.185178 12.371092 11.508815 12.540437 41 H 11.132321 9.362306 12.046864 10.424757 11.728062 42 H 9.267901 8.513068 10.394507 9.725298 10.605133 43 H 2.929414 4.310475 4.261211 5.311822 5.293568 44 H 9.747153 8.184643 10.470872 9.027883 10.144012 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303213 3.305283 0.000000 34 H 9.906947 2.580052 1.778741 0.000000 35 H 8.216287 3.061735 4.281753 4.724171 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053001 2.485091 4.904463 4.855809 1.774381 38 H 8.602002 4.033102 2.562091 3.473270 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485576 40 H 13.889913 4.520848 6.126349 4.664965 6.461756 41 H 12.858347 5.800980 6.571343 6.164230 5.526213 42 H 11.887147 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588806 5.251776 5.931970 44 H 11.133508 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843943 5.938100 7.036803 6.643066 46 H 4.598775 5.559544 4.387224 5.894415 3.816366 47 H 2.672886 8.958307 7.709239 9.076291 8.137530 48 H 2.673323 8.039368 6.611511 8.245477 6.065132 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662395 2.400289 0.000000 40 H 4.973873 6.189571 6.007236 4.954067 0.000000 41 H 4.497758 6.267658 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497943 5.229190 4.223842 43 H 6.849705 5.676359 6.556612 8.259967 9.370428 44 H 7.089795 8.242460 3.651739 4.471455 6.714674 45 H 7.968644 6.712031 7.407874 9.222113 11.204175 46 H 5.511444 4.978092 4.227695 5.849165 9.409806 47 H 9.698666 8.516824 8.751715 10.635860 13.286643 48 H 7.819824 7.242055 6.308679 7.905743 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418928 4.165960 9.274574 0.000000 45 H 11.589062 9.329971 2.284370 10.237020 0.000000 46 H 8.332396 7.915469 4.775622 7.386184 4.298246 47 H 13.104338 11.234547 4.719092 11.424059 2.460389 48 H 10.350174 10.114514 6.331460 8.976959 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213875585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671002751 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3301. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2423 768. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2530 2064. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000942 -0.000001356 -0.000001175 2 9 0.000000673 -0.000000956 0.000000820 3 9 -0.000000558 0.000000915 0.000002158 4 8 -0.000000396 0.000000664 0.000000453 5 7 0.000000334 -0.000000491 0.000002096 6 7 0.000000037 -0.000000108 -0.000001146 7 7 -0.000000111 0.000000116 0.000001988 8 7 0.000000263 -0.000000551 0.000003250 9 7 -0.000000675 0.000000826 -0.000002693 10 6 -0.000000026 0.000000046 0.000000479 11 6 0.000000122 -0.000000160 -0.000000531 12 6 0.000000465 -0.000000669 0.000000970 13 6 -0.000000175 0.000000309 0.000000952 14 6 -0.000000371 0.000000499 -0.000001106 15 6 0.000000365 -0.000000652 -0.000000981 16 6 0.000000145 -0.000000220 0.000001096 17 6 -0.000000697 0.000001035 0.000001154 18 6 0.000000404 -0.000000616 -0.000001520 19 6 0.000000047 -0.000000027 0.000001469 20 6 -0.000000820 0.000001249 0.000001624 21 6 0.000000519 -0.000000510 0.000002649 22 6 0.000000921 -0.000001521 -0.000001580 23 6 -0.000000422 0.000000717 0.000001764 24 6 0.000000205 -0.000000336 -0.000001788 25 6 -0.000000057 0.000000501 0.000003359 26 6 0.000000465 -0.000000785 -0.000002283 27 6 -0.000000319 0.000000398 -0.000001551 28 6 0.000000234 -0.000000502 -0.000002467 29 6 -0.000000562 0.000000701 -0.000001794 30 6 -0.000000279 0.000000261 -0.000002256 31 6 -0.000000324 0.000000624 -0.000002578 32 1 0.000000377 -0.000000586 -0.000000513 33 1 0.000000497 -0.000000660 0.000000744 34 1 0.000000766 -0.000001121 0.000000910 35 1 -0.000000651 0.000000913 -0.000001123 36 1 -0.000000536 0.000000758 -0.000000799 37 1 -0.000000260 0.000000320 -0.000001787 38 1 -0.000000456 0.000000743 0.000001109 39 1 -0.000000939 0.000001437 0.000001084 40 1 0.000000352 -0.000000446 0.000001596 41 1 -0.000001188 0.000001830 0.000001837 42 1 0.000000903 -0.000001204 0.000002550 43 1 0.000001235 -0.000001889 -0.000001834 44 1 -0.000000362 0.000000654 0.000003559 45 1 0.000000847 -0.000001358 -0.000002505 46 1 -0.000000518 0.000000731 -0.000001158 47 1 0.000000486 -0.000000814 -0.000002910 48 1 -0.000000901 0.000001290 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001210 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 0.000000030 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 30 DE= -9.55D-12 DEPred=-4.11D-12 R= 2.33D+00 Trust test= 2.33D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00274 0.00360 0.00373 0.00592 Eigenvalues --- 0.00754 0.01018 0.01252 0.01417 0.01516 Eigenvalues --- 0.01815 0.01877 0.01895 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02162 0.02165 0.02169 Eigenvalues --- 0.02180 0.02197 0.02200 0.02203 0.02222 Eigenvalues --- 0.02226 0.02244 0.02249 0.02255 0.02267 Eigenvalues --- 0.02433 0.02483 0.02513 0.02784 0.04043 Eigenvalues --- 0.04855 0.05131 0.05228 0.05621 0.05638 Eigenvalues --- 0.05687 0.05759 0.06070 0.06662 0.06701 Eigenvalues --- 0.07819 0.08054 0.08469 0.09176 0.12693 Eigenvalues --- 0.14494 0.15360 0.15853 0.15941 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16035 0.16105 0.16192 0.16453 0.17042 Eigenvalues --- 0.17338 0.19444 0.20538 0.21794 0.22167 Eigenvalues --- 0.22614 0.22773 0.23308 0.23916 0.24000 Eigenvalues --- 0.24547 0.24659 0.24851 0.24990 0.24999 Eigenvalues --- 0.25255 0.25383 0.25868 0.26421 0.27734 Eigenvalues --- 0.27893 0.28774 0.29709 0.31296 0.32113 Eigenvalues --- 0.32655 0.33732 0.34206 0.34430 0.34453 Eigenvalues --- 0.34584 0.34609 0.34879 0.35097 0.35343 Eigenvalues --- 0.35358 0.35391 0.35440 0.35509 0.35521 Eigenvalues --- 0.35580 0.35892 0.35915 0.36007 0.36481 Eigenvalues --- 0.36843 0.41027 0.41576 0.42319 0.42757 Eigenvalues --- 0.42853 0.44613 0.44758 0.45218 0.45927 Eigenvalues --- 0.46512 0.46583 0.47102 0.47444 0.47588 Eigenvalues --- 0.48730 0.49142 0.49550 0.50097 0.52132 Eigenvalues --- 0.52648 0.53804 0.55135 0.56307 0.60464 Eigenvalues --- 0.65058 0.66652 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.95374729D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58070904D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 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0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00003 0.00003 -2.96452 D90 0.17930 0.00000 0.00000 0.00003 0.00003 0.17933 D91 0.19231 0.00000 0.00000 0.00003 0.00003 0.19234 D92 -2.94702 0.00000 0.00000 0.00003 0.00003 -2.94699 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.469686D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626067 2 9 0 -3.561106 -1.002394 1.756603 3 9 0 -6.955655 -0.902760 -1.472359 4 8 0 -0.769954 0.268936 -1.209494 5 7 0 -2.130609 1.985611 0.760054 6 7 0 1.554259 -1.071637 0.258288 7 7 0 -1.849544 2.695011 -0.354495 8 7 0 -3.718471 3.485803 0.630245 9 7 0 8.607262 0.942475 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374057 0.792763 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802690 -2.538976 -0.892601 15 6 0 0.487234 -1.411448 0.912908 16 6 0 -3.933903 -0.794979 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964046 0.165442 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251872 2.459115 1.323186 22 6 0 2.408397 -1.239994 2.402976 23 6 0 -5.662023 -0.746225 -1.150345 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830389 3.583199 -0.386481 26 6 0 5.137021 -0.648902 1.222013 27 6 0 3.977526 -0.103046 -0.828194 28 6 0 6.339015 -0.258840 0.653331 29 6 0 5.174317 0.288193 -1.408366 30 6 0 6.362757 0.213469 -0.667787 31 6 0 7.599850 0.615120 -1.259163 32 1 0 -1.534433 -2.011543 1.065258 33 1 0 -0.322346 1.061072 1.186839 34 1 0 -1.753677 0.384211 1.997440 35 1 0 -0.131604 -2.137481 -1.653276 36 1 0 -1.793626 -2.675200 -1.333728 37 1 0 -0.427019 -3.514984 -0.574552 38 1 0 -0.980842 1.219545 -1.284105 39 1 0 -2.686659 0.069150 -2.520302 40 1 0 -5.989028 -1.252753 0.927844 41 1 0 -5.091598 -0.214718 -3.150112 42 1 0 -3.676753 2.036322 2.222519 43 1 0 3.091391 -1.216000 3.240744 44 1 0 -2.896482 4.326355 -1.168963 45 1 0 5.135853 -1.027408 2.239249 46 1 0 3.050986 -0.047858 -1.389626 47 1 0 7.261733 -0.322050 1.221101 48 1 0 5.196946 0.653424 -2.430164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998515 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872967 4.588788 6.345545 2.789691 1.350728 8 N 7.093374 4.630049 5.844638 4.735676 2.188316 9 N 9.346143 12.809361 15.674216 9.416345 11.074366 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121677 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618674 3.615665 2.750860 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881795 3.502217 5.730208 4.167885 1.341102 22 C 1.712962 6.009094 10.139892 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592787 25 C 7.018100 5.114139 6.190378 3.988368 2.087228 26 C 4.704354 8.721706 12.391808 6.453449 7.744192 27 C 4.966228 8.020036 10.981300 4.777272 6.647882 28 C 6.078595 9.989117 13.478926 7.367910 8.762619 29 C 6.285156 9.380312 12.188465 5.947628 7.806742 30 C 6.760330 10.287810 13.389302 7.153467 8.792979 31 C 8.185125 11.673822 14.635988 8.377108 10.031816 32 H 2.798064 2.367222 6.087573 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563249 2.075267 34 H 3.287760 2.290737 6.384072 3.356400 2.058564 35 H 4.398900 4.967613 6.937214 2.528888 5.178810 36 H 4.822856 3.933498 5.459607 3.119499 5.120609 37 H 3.893297 4.644339 7.088925 3.852116 5.911001 38 H 5.147896 4.565159 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839629 40 H 6.968553 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375714 42 H 5.775823 3.076402 5.748176 4.832375 2.128835 43 H 2.450050 6.819385 11.102009 6.076153 6.608587 44 H 7.960996 6.115245 6.626656 4.581093 3.128377 45 H 4.437415 8.710376 12.648958 6.960811 8.004235 46 H 4.891117 7.384419 10.043434 3.838279 5.966996 47 H 6.783150 10.857415 14.481922 8.412196 9.682662 48 H 7.108834 9.847549 12.289216 6.102603 8.102177 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692826 12.806698 0.000000 10 C 3.188368 2.945577 4.382087 10.300601 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563344 2.419066 3.596580 10.368383 1.549739 13 C 4.629669 3.311498 4.123610 11.727959 1.531760 14 C 3.005468 5.364706 6.864313 10.069073 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528674 16 C 5.499266 4.148114 4.289138 12.852683 2.570415 17 C 5.439415 3.597751 4.422983 12.081560 2.544528 18 C 1.375640 5.978846 7.786792 6.859392 4.379809 19 C 6.830554 5.039000 4.737025 14.141379 3.860864 20 C 6.781786 4.584298 4.858231 13.431672 3.839634 21 C 6.057979 2.199269 1.323619 12.341959 3.506262 22 C 2.314645 6.420122 7.938150 7.768881 4.752062 23 C 7.359679 5.197160 4.985775 14.380967 4.327050 24 C 2.448461 6.701732 8.668220 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816345 4.038950 26 C 3.734120 7.904380 9.791103 4.832196 6.778505 27 C 2.826807 6.481378 8.615988 4.833160 5.522523 28 C 4.869351 8.763187 10.732003 3.509613 7.872062 29 C 4.210901 7.499202 9.667591 3.510463 6.815519 30 C 5.062683 8.584759 10.678211 2.592191 7.890973 31 C 6.457319 9.717789 11.828570 1.163398 9.206836 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988696 2.716211 4.209843 9.397866 2.164734 34 H 4.010808 3.298573 3.917845 11.028650 2.202753 35 H 2.762650 5.290664 7.049922 9.266147 2.817750 36 H 4.039092 5.459047 6.746864 11.019588 2.762498 37 H 3.254079 6.374640 7.829189 10.141305 3.496985 38 H 3.749031 1.948286 4.036740 9.602947 1.929582 39 H 5.196859 3.505228 4.760683 11.354462 2.707596 40 H 7.575110 5.862129 5.262880 14.999650 4.724600 41 H 7.517907 5.176186 5.465385 13.819752 4.711254 42 H 6.393833 3.227006 2.153618 12.953654 3.906304 43 H 3.358371 7.254970 8.677319 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004714 4.873284 45 H 4.093162 8.329447 10.067622 5.636277 7.080760 46 H 2.450293 5.710518 7.898872 5.654725 4.728193 47 H 5.836449 9.726280 11.636740 3.489862 8.858524 48 H 4.844871 7.624271 9.842415 3.491385 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395261 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794627 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397268 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135269 26 C 6.153291 6.670686 8.285594 6.582107 4.722027 27 C 5.198006 5.745937 6.965651 5.365480 4.114060 28 C 7.343011 7.795164 9.378954 7.654598 5.969860 29 C 6.559492 7.017112 8.230592 6.632007 5.499622 30 C 7.520444 7.949024 9.357849 7.679201 6.297676 31 C 8.893682 9.271011 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069574 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728839 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966314 2.862693 3.708382 6.236791 5.562462 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419632 4.447750 4.797358 7.182833 6.978976 45 H 6.339482 6.861283 8.568469 6.881832 4.849363 46 H 4.542871 5.128301 6.104211 4.615574 3.705923 47 H 8.284967 8.708897 10.371856 8.626553 6.868450 48 H 7.024479 7.442757 8.469443 6.967866 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094501 6.831742 4.141341 4.714047 22 C 6.644803 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083719 25 C 4.595902 4.086202 7.275285 5.192040 4.733800 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437865 29 C 9.363057 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850920 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164712 4.700102 4.191949 5.160255 35 H 4.557901 3.809598 4.073064 5.580082 4.970290 36 H 3.372664 2.980545 5.339609 4.158635 3.833327 37 H 4.559702 4.612160 4.325552 5.527749 5.568756 38 H 3.982591 2.870656 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338931 4.593256 7.099254 3.973359 5.092386 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611396 7.992609 5.951928 5.145315 45 H 9.243345 9.483325 2.740965 10.615400 10.832426 46 H 7.267094 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092514 4.655797 12.597286 12.474854 48 H 9.689682 8.684217 4.627762 10.909225 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848496 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229297 7.992549 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163927 27 C 7.966009 3.767662 9.666352 1.403456 7.754432 28 C 9.991051 4.412899 12.145604 2.424964 9.996021 29 C 9.120029 4.950959 10.888657 2.425607 8.716457 30 C 10.072139 5.213358 12.072663 2.799705 9.795312 31 C 11.306136 6.618451 13.332006 4.228497 10.879382 32 H 4.796135 4.234464 4.852517 5.688891 5.923528 33 H 3.248882 3.772380 6.102532 4.616794 3.889311 34 H 2.646589 4.486129 5.144085 5.965862 4.132300 35 H 6.302705 4.869319 5.724864 4.861531 6.450922 36 H 5.962120 5.803427 4.326554 6.374326 6.414025 37 H 6.875395 4.699025 5.950027 5.372820 7.496382 38 H 3.673157 5.579502 5.078937 5.530387 3.132636 39 H 4.561118 7.205006 3.375561 7.307942 4.113683 40 H 4.628853 8.526014 2.163880 9.961493 5.923756 41 H 5.526696 9.388179 2.146381 9.745328 5.212954 42 H 1.080777 6.913455 4.802091 8.234454 3.148975 43 H 7.577631 1.081162 9.804316 2.946044 8.441359 44 H 3.134277 8.478485 5.777510 8.573170 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571476 46 H 7.305496 4.027150 8.744226 2.147713 6.984371 47 H 10.875715 5.078811 13.146374 3.409895 10.940119 48 H 9.419697 5.892392 11.023346 3.410798 8.786258 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721009 4.889216 6.811793 6.127458 6.989182 34 H 7.010729 6.408456 8.228718 7.720481 8.544535 35 H 6.183976 4.658824 7.121702 5.839236 6.976738 36 H 7.659736 6.338591 8.713613 7.572285 8.678391 37 H 6.511575 5.577246 7.608507 6.821610 7.746684 38 H 6.870223 5.151943 7.714894 6.226463 7.437774 39 H 8.702326 6.877808 9.572999 7.942249 9.238212 40 H 11.146306 10.185170 12.371090 11.508808 12.540432 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267904 8.513033 10.394504 9.725262 10.605113 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747159 8.184601 10.470872 9.027837 10.143988 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303192 3.305284 0.000000 34 H 9.906929 2.580052 1.778741 0.000000 35 H 8.216296 3.061735 4.281750 4.724169 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053015 2.485091 4.904461 4.855809 1.774381 38 H 8.601990 4.033102 2.562089 3.473269 3.482401 39 H 10.377901 4.302691 4.507414 4.623820 3.485579 40 H 13.889908 4.520847 6.126348 4.664964 6.461760 41 H 12.858350 5.800978 6.571343 6.164229 5.526217 42 H 11.887123 4.723769 3.643596 2.545261 6.708986 43 H 6.627848 5.173382 4.588811 5.251777 5.931969 44 H 11.133480 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938118 7.036814 6.643050 46 H 4.598775 5.559549 4.387171 5.894377 3.816401 47 H 2.672886 8.958304 7.709245 9.076294 8.137522 48 H 2.673323 8.039372 6.611466 8.245442 6.065159 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400292 0.000000 40 H 4.973878 6.189574 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736814 2.502194 4.302630 42 H 6.196088 7.014369 4.497941 5.229188 4.223839 43 H 6.849704 5.676356 6.556617 8.259971 9.370425 44 H 7.089796 8.242460 3.651739 4.471458 6.714677 45 H 7.968629 6.712008 7.407886 9.222117 11.204175 46 H 5.511471 4.978135 4.227656 5.849161 9.409797 47 H 9.698659 8.516813 8.751720 10.635865 13.286642 48 H 7.819847 7.242093 6.308646 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274580 0.000000 45 H 11.589065 9.329991 2.284378 10.237044 0.000000 46 H 8.332396 7.915419 4.775617 7.386122 4.298246 47 H 13.104343 11.234555 4.719095 11.424070 2.460390 48 H 10.350176 10.114465 6.331453 8.976894 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218007260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675134244 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3578. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1516 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3578. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3442 2649. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001053 -0.000001767 -0.000001229 2 9 0.000000657 -0.000000943 0.000000795 3 9 -0.000000544 0.000000917 0.000002164 4 8 -0.000000475 0.000000689 0.000000518 5 7 0.000000336 -0.000000437 0.000001821 6 7 0.000000136 -0.000000302 -0.000001200 7 7 0.000000090 0.000000442 0.000002547 8 7 0.000000512 -0.000000008 0.000003628 9 7 -0.000000563 0.000000860 -0.000002746 10 6 -0.000000030 0.000000075 0.000000431 11 6 0.000000063 -0.000000131 -0.000000500 12 6 0.000000399 -0.000000542 0.000001008 13 6 -0.000000186 0.000000279 0.000000911 14 6 -0.000000348 0.000000486 -0.000001097 15 6 0.000000280 -0.000000329 -0.000000908 16 6 0.000000191 -0.000000228 0.000001045 17 6 -0.000000635 0.000001030 0.000001250 18 6 0.000000427 -0.000000769 -0.000001545 19 6 0.000000122 -0.000000033 0.000001540 20 6 -0.000000781 0.000001264 0.000001608 21 6 0.000000455 -0.000000838 0.000002542 22 6 0.000000856 -0.000001174 -0.000001570 23 6 -0.000000498 0.000000706 0.000001718 24 6 0.000000159 -0.000000366 -0.000001796 25 6 -0.000000368 -0.000000139 0.000002791 26 6 0.000000514 -0.000000760 -0.000002278 27 6 -0.000000268 0.000000401 -0.000001585 28 6 0.000000294 -0.000000409 -0.000002649 29 6 -0.000000410 0.000000688 -0.000001721 30 6 -0.000000164 0.000000284 -0.000002309 31 6 -0.000000752 0.000000481 -0.000002367 32 1 0.000000403 -0.000000595 -0.000000546 33 1 0.000000456 -0.000000694 0.000000746 34 1 0.000000777 -0.000001098 0.000000910 35 1 -0.000000645 0.000000915 -0.000001133 36 1 -0.000000531 0.000000768 -0.000000789 37 1 -0.000000261 0.000000314 -0.000001786 38 1 -0.000000477 0.000000703 0.000001045 39 1 -0.000000951 0.000001452 0.000001080 40 1 0.000000326 -0.000000453 0.000001586 41 1 -0.000001190 0.000001832 0.000001836 42 1 0.000000879 -0.000001229 0.000002586 43 1 0.000001208 -0.000001862 -0.000001809 44 1 -0.000000351 0.000000700 0.000003567 45 1 0.000000839 -0.000001317 -0.000002482 46 1 -0.000000521 0.000000690 -0.000001160 47 1 0.000000427 -0.000000788 -0.000002908 48 1 -0.000000912 0.000001234 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000054 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 31 DE= 4.32D-11 DEPred=-5.47D-12 R=-7.90D+00 Trust test=-7.90D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00255 0.00367 0.00384 0.00600 Eigenvalues --- 0.00745 0.01021 0.01294 0.01415 0.01516 Eigenvalues --- 0.01814 0.01881 0.01893 0.02045 0.02060 Eigenvalues --- 0.02122 0.02129 0.02154 0.02165 0.02169 Eigenvalues --- 0.02181 0.02197 0.02203 0.02203 0.02222 Eigenvalues --- 0.02243 0.02245 0.02254 0.02268 0.02318 Eigenvalues --- 0.02437 0.02490 0.02516 0.02784 0.04046 Eigenvalues --- 0.04855 0.05139 0.05232 0.05628 0.05643 Eigenvalues --- 0.05687 0.05767 0.06104 0.06674 0.06705 Eigenvalues --- 0.07834 0.08064 0.08477 0.09175 0.12691 Eigenvalues --- 0.14532 0.15388 0.15838 0.15942 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16035 0.16103 0.16192 0.16466 0.17058 Eigenvalues --- 0.17368 0.19434 0.20520 0.21849 0.22181 Eigenvalues --- 0.22627 0.22787 0.23313 0.23920 0.24013 Eigenvalues --- 0.24571 0.24674 0.24859 0.24988 0.25000 Eigenvalues --- 0.25254 0.25394 0.25873 0.26437 0.27731 Eigenvalues --- 0.27881 0.28790 0.29715 0.31312 0.32142 Eigenvalues --- 0.32670 0.33791 0.34202 0.34436 0.34452 Eigenvalues --- 0.34567 0.34613 0.34881 0.35085 0.35343 Eigenvalues --- 0.35362 0.35381 0.35442 0.35507 0.35523 Eigenvalues --- 0.35580 0.35893 0.35919 0.36019 0.36463 Eigenvalues --- 0.36851 0.40949 0.41567 0.42317 0.42764 Eigenvalues --- 0.42895 0.44629 0.44782 0.45254 0.46104 Eigenvalues --- 0.46532 0.46639 0.47202 0.47446 0.47602 Eigenvalues --- 0.48892 0.49145 0.49557 0.50092 0.52109 Eigenvalues --- 0.52635 0.53836 0.55162 0.56289 0.60501 Eigenvalues --- 0.65067 0.66668 1.26100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.47813315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24974 0.75026 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.648422D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641749 2.626065 2 9 0 -3.561107 -1.002402 1.756598 3 9 0 -6.955652 -0.902760 -1.472369 4 8 0 -0.769953 0.268944 -1.209488 5 7 0 -2.130615 1.985610 0.760063 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849550 2.695014 -0.354483 8 7 0 -3.718479 3.485800 0.630259 9 7 0 8.607267 0.942458 -1.740267 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586278 0.302044 12 6 0 -1.374061 0.792762 1.062283 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538969 -0.892606 15 6 0 0.487235 -1.411446 0.912906 16 6 0 -3.933903 -0.794983 0.471496 17 6 0 -3.418635 -0.215440 -1.772593 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964050 0.165435 20 6 0 -4.753961 -0.374370 -2.131855 21 6 0 -3.251879 2.459110 1.323197 22 6 0 2.408396 -1.239988 2.402976 23 6 0 -5.662021 -0.746225 -1.150352 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830397 3.583199 -0.386467 26 6 0 5.137019 -0.648878 1.222020 27 6 0 3.977533 -0.103074 -0.828205 28 6 0 6.339014 -0.258820 0.653337 29 6 0 5.174324 0.288160 -1.408379 30 6 0 6.362760 0.213461 -0.667791 31 6 0 7.599854 0.615106 -1.259169 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322351 1.061073 1.186848 34 1 0 -1.753681 0.384206 1.997444 35 1 0 -0.131602 -2.137472 -1.653280 36 1 0 -1.793623 -2.675194 -1.333733 37 1 0 -0.427015 -3.514977 -0.574560 38 1 0 -0.980844 1.219553 -1.284098 39 1 0 -2.686656 0.069161 -2.520301 40 1 0 -5.989028 -1.252762 0.927835 41 1 0 -5.091594 -0.214708 -3.150116 42 1 0 -3.676759 2.036313 2.222528 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896491 4.326358 -1.168946 45 1 0 5.135848 -1.027360 2.239265 46 1 0 3.050995 -0.047904 -1.389644 47 1 0 7.261728 -0.322010 1.221114 48 1 0 5.196957 0.653369 -2.430184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814234 7 N 5.872962 4.588788 6.345544 2.789691 1.350728 8 N 7.093370 4.630049 5.844638 4.735676 2.188316 9 N 9.346143 12.809367 15.674216 9.416348 11.074382 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594289 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881791 3.502217 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042686 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076302 5.078464 6.592795 25 C 7.018096 5.114138 6.190375 3.988368 2.087227 26 C 4.704354 8.721706 12.391807 6.453445 7.744187 27 C 4.966229 8.020043 10.981301 4.777279 6.647907 28 C 6.078595 9.989119 13.478925 7.367908 8.762618 29 C 6.285157 9.380320 12.188466 5.947635 7.806767 30 C 6.760331 10.287815 13.389302 7.153469 8.792992 31 C 8.185126 11.673828 14.635988 8.377110 10.031830 32 H 2.798065 2.367222 6.087575 3.310515 4.052877 33 H 3.247190 3.882278 7.411394 2.563249 2.075267 34 H 3.287757 2.290737 6.384073 3.356400 2.058564 35 H 4.398901 4.967611 6.937211 2.528889 5.178810 36 H 4.822858 3.933495 5.459605 3.119501 5.120609 37 H 3.893301 4.644337 7.088924 3.852117 5.911001 38 H 5.147893 4.565159 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775820 3.076403 5.748179 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608584 44 H 7.960991 6.115244 6.626653 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960804 8.004218 46 H 4.891118 7.384430 10.043436 3.838293 5.967035 47 H 6.783149 10.857415 14.481921 8.412192 9.682654 48 H 7.108836 9.847559 12.289217 6.102614 8.102213 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692843 12.806717 0.000000 10 C 3.188370 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596580 10.368394 1.549739 13 C 4.629670 3.311497 4.123610 11.727961 1.531760 14 C 3.005466 5.364707 6.864313 10.069067 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499268 4.148113 4.289139 12.852686 2.570415 17 C 5.439415 3.597750 4.422983 12.081560 2.544528 18 C 1.375640 5.978849 7.786795 6.859393 4.379810 19 C 6.830555 5.038999 4.737026 14.141382 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057985 2.199269 1.323619 12.341977 3.506263 22 C 2.314645 6.420119 7.938148 7.768882 4.752060 23 C 7.359679 5.197159 4.985776 14.380967 4.327050 24 C 2.448461 6.701739 8.668228 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816364 4.038949 26 C 3.734121 7.904374 9.791097 4.832196 6.778504 27 C 2.826804 6.481405 8.616016 4.833160 5.522531 28 C 4.869352 8.763185 10.732002 3.509612 7.872062 29 C 4.210900 7.499230 9.667620 3.510463 6.815526 30 C 5.062683 8.584772 10.678226 2.592191 7.890976 31 C 6.457319 9.717804 11.828587 1.163398 9.206840 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397880 2.164734 34 H 4.010814 3.298573 3.917844 11.028662 2.202753 35 H 2.762648 5.290665 7.049923 9.266141 2.817750 36 H 4.039090 5.459047 6.746864 11.019582 2.762498 37 H 3.254075 6.374640 7.829189 10.141295 3.496985 38 H 3.749034 1.948286 4.036741 9.602955 1.929582 39 H 5.196859 3.505227 4.760683 11.354462 2.707596 40 H 7.575111 5.862128 5.262880 14.999653 4.724600 41 H 7.517906 5.176185 5.465385 13.819750 4.711254 42 H 6.393838 3.227006 2.153618 12.953670 3.906305 43 H 3.358371 7.254966 8.677315 7.739140 5.765307 44 H 7.140345 2.102550 2.149266 12.004734 4.873283 45 H 4.093165 8.329429 10.067602 5.636276 7.080755 46 H 2.450288 5.710561 7.898914 5.654725 4.728206 47 H 5.836451 9.726271 11.636730 3.489861 8.858521 48 H 4.844869 7.624311 9.842457 3.491386 7.138915 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153293 6.670682 8.285593 6.582112 4.722028 27 C 5.198004 5.745957 6.965656 5.365467 4.114059 28 C 7.343012 7.795164 9.378954 7.654601 5.969861 29 C 6.559491 7.017132 8.230597 6.631994 5.499621 30 C 7.520443 7.949034 9.357851 7.679196 6.297676 31 C 8.893681 9.271022 10.651389 8.982498 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708384 6.236791 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339485 6.861271 8.568466 6.881844 4.849366 46 H 4.542867 5.128331 6.104219 4.615552 3.705920 47 H 8.284969 8.708892 10.371854 8.626559 6.868451 48 H 7.024476 7.442784 8.469450 6.967848 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094501 6.831745 4.141342 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228710 9.083719 25 C 4.595901 4.086200 7.275288 5.192038 4.733797 26 C 9.103091 9.074954 2.508353 10.470052 10.447742 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363062 8.615405 3.758024 10.640932 9.976633 30 C 10.408468 9.852930 4.267242 11.726635 11.228113 31 C 11.747813 11.061669 5.696008 13.049151 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910734 4.164712 4.700106 4.191949 5.160255 35 H 4.557899 3.809597 4.073063 5.580079 4.970288 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593258 7.099258 3.973361 5.092388 43 H 7.563116 8.277383 2.219313 8.917084 9.545820 44 H 5.476806 4.611394 7.992612 5.951926 5.145311 45 H 9.243343 9.483322 2.740965 10.615398 10.832424 46 H 7.267102 6.483119 2.664670 8.519196 7.846961 47 H 11.230663 11.092511 4.655797 12.597285 12.474852 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848503 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229295 7.992557 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163920 27 C 7.966035 3.767664 9.666355 1.403456 7.754461 28 C 9.991050 4.412899 12.145603 2.424964 9.996019 29 C 9.120056 4.950961 10.888659 2.425607 8.716487 30 C 10.072153 5.213359 12.072664 2.799705 9.795327 31 C 11.306152 6.618452 13.332006 4.228497 10.879400 32 H 4.796135 4.234464 4.852519 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616802 3.889311 34 H 2.646589 4.486129 5.144085 5.965869 4.132300 35 H 6.302706 4.869320 5.724861 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414024 37 H 6.875395 4.699027 5.950026 5.372816 7.496382 38 H 3.673157 5.579499 5.078936 5.530391 3.132636 39 H 4.561119 7.205004 3.375561 7.307941 4.113681 40 H 4.628854 8.526015 2.163879 9.961495 5.923754 41 H 5.526697 9.388177 2.146381 9.745327 5.212952 42 H 1.080777 6.913453 4.802093 8.234462 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441355 44 H 3.134277 8.478482 5.777507 8.573177 1.081169 45 H 9.129546 2.740621 11.320888 2.164256 9.571457 46 H 7.305535 4.027152 8.744230 2.147713 6.984415 47 H 10.875706 5.078810 13.146372 3.409895 10.940109 48 H 9.419734 5.892394 11.023349 3.410798 8.786302 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721004 4.889241 6.811793 6.127482 6.989195 34 H 7.010727 6.408475 8.228719 7.720499 8.544545 35 H 6.183982 4.658810 7.121705 5.839222 6.976733 36 H 7.659741 6.338580 8.713615 7.572273 8.678386 37 H 6.511582 5.577227 7.608511 6.821592 7.746676 38 H 6.870219 5.151959 7.714892 6.226478 7.437781 39 H 8.702324 6.877810 9.572996 7.942250 9.238211 40 H 11.146306 10.185175 12.371091 11.508813 12.540435 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267899 8.513057 10.394504 9.725287 10.605126 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747152 8.184630 10.470870 9.027869 10.144004 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303205 3.305283 0.000000 34 H 9.906940 2.580051 1.778741 0.000000 35 H 8.216290 3.061735 4.281752 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523081 1.775829 37 H 9.053006 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623820 3.485578 40 H 13.889911 4.520848 6.126349 4.664964 6.461757 41 H 12.858348 5.800980 6.571343 6.164229 5.526215 42 H 11.887138 4.723769 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588807 5.251776 5.931970 44 H 11.133499 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843942 5.938103 7.036804 6.643062 46 H 4.598775 5.559545 4.387209 5.894404 3.816375 47 H 2.672886 8.958306 7.709238 9.076290 8.137529 48 H 2.673323 8.039369 6.611498 8.245466 6.065139 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662396 2.400290 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229189 4.223841 43 H 6.849705 5.676358 6.556613 8.259968 9.370426 44 H 7.089795 8.242460 3.651739 4.471455 6.714674 45 H 7.968641 6.712026 7.407876 9.222114 11.204174 46 H 5.511451 4.978103 4.227684 5.849165 9.409804 47 H 9.698665 8.516822 8.751715 10.635862 13.286642 48 H 7.819830 7.242066 6.308669 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418929 4.165960 9.274575 0.000000 45 H 11.589063 9.329974 2.284371 10.237024 0.000000 46 H 8.332396 7.915455 4.775621 7.386167 4.298246 47 H 13.104340 11.234546 4.719093 11.424060 2.460390 48 H 10.350175 10.114500 6.331458 8.976941 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215970192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673097260 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2425. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2265 1861. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2808 2468. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.13D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001001 -0.000001572 -0.000001205 2 9 0.000000654 -0.000000944 0.000000799 3 9 -0.000000555 0.000000916 0.000002160 4 8 -0.000000461 0.000000663 0.000000462 5 7 0.000000369 -0.000000438 0.000001936 6 7 0.000000122 -0.000000221 -0.000001174 7 7 -0.000000035 0.000000294 0.000002291 8 7 0.000000402 -0.000000219 0.000003407 9 7 -0.000000614 0.000000847 -0.000002721 10 6 -0.000000013 0.000000066 0.000000471 11 6 0.000000111 -0.000000176 -0.000000520 12 6 0.000000419 -0.000000577 0.000000991 13 6 -0.000000155 0.000000289 0.000000920 14 6 -0.000000365 0.000000495 -0.000001089 15 6 0.000000292 -0.000000475 -0.000000927 16 6 0.000000168 -0.000000238 0.000001110 17 6 -0.000000678 0.000001035 0.000001179 18 6 0.000000435 -0.000000680 -0.000001505 19 6 0.000000066 -0.000000026 0.000001482 20 6 -0.000000814 0.000001251 0.000001625 21 6 0.000000481 -0.000000720 0.000002608 22 6 0.000000894 -0.000001338 -0.000001605 23 6 -0.000000433 0.000000718 0.000001744 24 6 0.000000163 -0.000000358 -0.000001802 25 6 -0.000000209 0.000000139 0.000003079 26 6 0.000000469 -0.000000777 -0.000002292 27 6 -0.000000298 0.000000394 -0.000001537 28 6 0.000000266 -0.000000477 -0.000002527 29 6 -0.000000533 0.000000705 -0.000001773 30 6 -0.000000237 0.000000265 -0.000002265 31 6 -0.000000489 0.000000569 -0.000002498 32 1 0.000000389 -0.000000593 -0.000000532 33 1 0.000000470 -0.000000676 0.000000744 34 1 0.000000769 -0.000001109 0.000000913 35 1 -0.000000643 0.000000920 -0.000001133 36 1 -0.000000539 0.000000763 -0.000000797 37 1 -0.000000260 0.000000315 -0.000001788 38 1 -0.000000466 0.000000728 0.000001075 39 1 -0.000000936 0.000001444 0.000001083 40 1 0.000000343 -0.000000448 0.000001595 41 1 -0.000001185 0.000001830 0.000001841 42 1 0.000000878 -0.000001225 0.000002590 43 1 0.000001219 -0.000001877 -0.000001831 44 1 -0.000000358 0.000000677 0.000003564 45 1 0.000000846 -0.000001350 -0.000002500 46 1 -0.000000513 0.000000723 -0.000001157 47 1 0.000000464 -0.000000809 -0.000002915 48 1 -0.000000901 0.000001275 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000013 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 32 DE= -3.55D-11 DEPred=-1.65D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00267 0.00363 0.00374 0.00591 Eigenvalues --- 0.00750 0.01015 0.01241 0.01415 0.01516 Eigenvalues --- 0.01816 0.01882 0.01894 0.02045 0.02059 Eigenvalues --- 0.02122 0.02129 0.02157 0.02164 0.02169 Eigenvalues --- 0.02179 0.02197 0.02202 0.02203 0.02222 Eigenvalues --- 0.02242 0.02245 0.02254 0.02264 0.02270 Eigenvalues --- 0.02431 0.02484 0.02512 0.02783 0.04045 Eigenvalues --- 0.04858 0.05143 0.05206 0.05616 0.05643 Eigenvalues --- 0.05687 0.05760 0.06069 0.06663 0.06716 Eigenvalues --- 0.07811 0.08056 0.08467 0.09172 0.12697 Eigenvalues --- 0.14433 0.15324 0.15808 0.15942 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16037 0.16104 0.16196 0.16447 0.17076 Eigenvalues --- 0.17330 0.19473 0.20540 0.21742 0.22161 Eigenvalues --- 0.22598 0.22765 0.23285 0.23916 0.23990 Eigenvalues --- 0.24557 0.24661 0.24857 0.24989 0.25000 Eigenvalues --- 0.25258 0.25398 0.25868 0.26429 0.27709 Eigenvalues --- 0.27879 0.28792 0.29721 0.31306 0.32094 Eigenvalues --- 0.32659 0.33709 0.34202 0.34428 0.34452 Eigenvalues --- 0.34557 0.34614 0.34886 0.35093 0.35343 Eigenvalues --- 0.35361 0.35383 0.35444 0.35513 0.35520 Eigenvalues --- 0.35582 0.35893 0.35918 0.36004 0.36466 Eigenvalues --- 0.36851 0.40989 0.41579 0.42318 0.42779 Eigenvalues --- 0.42917 0.44624 0.44725 0.45205 0.45896 Eigenvalues --- 0.46486 0.46555 0.47122 0.47443 0.47591 Eigenvalues --- 0.48746 0.49135 0.49543 0.50073 0.52105 Eigenvalues --- 0.52653 0.53790 0.55150 0.56315 0.60451 Eigenvalues --- 0.64996 0.66591 1.26077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.62079735D-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= 1.54312624D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96454 0.00000 0.00000 0.00001 0.00001 -2.96454 D90 0.17931 0.00000 0.00000 0.00001 0.00001 0.17932 D91 0.19232 0.00000 0.00000 0.00001 0.00001 0.19233 D92 -2.94702 0.00000 0.00000 0.00001 0.00001 -2.94701 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.477903D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641752 2.626066 2 9 0 -3.561107 -1.002400 1.756600 3 9 0 -6.955653 -0.902761 -1.472366 4 8 0 -0.769954 0.268942 -1.209490 5 7 0 -2.130614 1.985611 0.760060 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849548 2.695014 -0.354487 8 7 0 -3.718475 3.485802 0.630254 9 7 0 8.607265 0.942464 -1.740265 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374060 0.792763 1.062281 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538971 -0.892604 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418636 -0.215442 -1.772592 18 6 0 2.653127 -0.967870 1.079331 19 6 0 -5.274815 -0.964050 0.165437 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251877 2.459113 1.323193 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662021 -0.746225 -1.150350 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830395 3.583199 -0.386473 26 6 0 5.137020 -0.648888 1.222017 27 6 0 3.977530 -0.103064 -0.828201 28 6 0 6.339014 -0.258828 0.653334 29 6 0 5.174321 0.288172 -1.408374 30 6 0 6.362759 0.213463 -0.667790 31 6 0 7.599853 0.615111 -1.259167 32 1 0 -1.534432 -2.011544 1.065256 33 1 0 -0.322350 1.061073 1.186846 34 1 0 -1.753681 0.384208 1.997443 35 1 0 -0.131603 -2.137474 -1.653278 36 1 0 -1.793624 -2.675196 -1.333731 37 1 0 -0.427016 -3.514979 -0.574557 38 1 0 -0.980844 1.219551 -1.284100 39 1 0 -2.686657 0.069158 -2.520301 40 1 0 -5.989028 -1.252760 0.927838 41 1 0 -5.091595 -0.214712 -3.150115 42 1 0 -3.676758 2.036318 2.222525 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896488 4.326356 -1.168953 45 1 0 5.135850 -1.027378 2.239259 46 1 0 3.050992 -0.047888 -1.389637 47 1 0 7.261730 -0.322025 1.221109 48 1 0 5.196953 0.653389 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998515 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872966 4.588789 6.345545 2.789691 1.350728 8 N 7.093374 4.630051 5.844640 4.735676 2.188316 9 N 9.346143 12.809366 15.674216 9.416347 11.074377 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594293 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881796 3.502219 5.730210 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618532 11.076302 5.078465 6.592793 25 C 7.018099 5.114139 6.190376 3.988367 2.087227 26 C 4.704354 8.721707 12.391807 6.453447 7.744190 27 C 4.966228 8.020041 10.981301 4.777277 6.647899 28 C 6.078595 9.989119 13.478925 7.367909 8.762619 29 C 6.285156 9.380317 12.188466 5.947633 7.806759 30 C 6.760331 10.287814 13.389301 7.153468 8.792988 31 C 8.185126 11.673826 14.635988 8.377109 10.031825 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247194 3.882278 7.411394 2.563249 2.075267 34 H 3.287761 2.290737 6.384072 3.356400 2.058564 35 H 4.398900 4.967611 6.937212 2.528889 5.178810 36 H 4.822857 3.933496 5.459605 3.119500 5.120609 37 H 3.893298 4.644338 7.088924 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775824 3.076404 5.748179 4.832375 2.128835 43 H 2.450049 6.819386 11.102009 6.076150 6.608585 44 H 7.960995 6.115245 6.626655 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960807 8.004226 46 H 4.891118 7.384426 10.043435 3.838288 5.967021 47 H 6.783149 10.857415 14.481921 8.412194 9.682658 48 H 7.108835 9.847556 12.289216 6.102610 8.102201 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692836 12.806710 0.000000 10 C 3.188370 2.945577 4.382088 10.300604 0.000000 11 C 2.483039 4.439740 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311498 4.123611 11.727960 1.531760 14 C 3.005467 5.364707 6.864314 10.069069 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289141 12.852685 2.570415 17 C 5.439415 3.597751 4.422984 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379810 19 C 6.830555 5.039000 4.737028 14.141381 3.860864 20 C 6.781786 4.584298 4.858233 13.431671 3.839634 21 C 6.057985 2.199269 1.323619 12.341971 3.506263 22 C 2.314645 6.420120 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985778 14.380967 4.327050 24 C 2.448461 6.701736 8.668225 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816357 4.038949 26 C 3.734121 7.904377 9.791100 4.832196 6.778505 27 C 2.826805 6.481395 8.616006 4.833160 5.522528 28 C 4.869352 8.763186 10.732003 3.509612 7.872062 29 C 4.210900 7.499220 9.667610 3.510463 6.815524 30 C 5.062683 8.584767 10.678221 2.592191 7.890975 31 C 6.457319 9.717799 11.828581 1.163398 9.206838 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988702 2.716211 4.209843 9.397876 2.164734 34 H 4.010814 3.298573 3.917844 11.028659 2.202753 35 H 2.762649 5.290665 7.049923 9.266143 2.817750 36 H 4.039091 5.459047 6.746865 11.019584 2.762498 37 H 3.254076 6.374640 7.829190 10.141298 3.496985 38 H 3.749034 1.948286 4.036741 9.602953 1.929582 39 H 5.196859 3.505227 4.760683 11.354461 2.707596 40 H 7.575111 5.862130 5.262883 14.999652 4.724600 41 H 7.517906 5.176186 5.465387 13.819750 4.711254 42 H 6.393838 3.227006 2.153618 12.953665 3.906305 43 H 3.358371 7.254967 8.677317 7.739139 5.765308 44 H 7.140344 2.102550 2.149265 12.004726 4.873283 45 H 4.093164 8.329436 10.067610 5.636276 7.080757 46 H 2.450290 5.710545 7.898899 5.654725 4.728202 47 H 5.836450 9.726274 11.636734 3.489861 8.858522 48 H 4.844870 7.624296 9.842442 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153292 6.670685 8.285594 6.582110 4.722028 27 C 5.198004 5.745951 6.965654 5.365471 4.114060 28 C 7.343012 7.795165 9.378954 7.654600 5.969860 29 C 6.559491 7.017125 8.230595 6.631998 5.499621 30 C 7.520443 7.949032 9.357851 7.679197 6.297676 31 C 8.893681 9.271019 10.651388 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728840 39 H 3.740341 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966316 2.862693 3.708384 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182832 6.978976 45 H 6.339484 6.861277 8.568467 6.881840 4.849365 46 H 4.542868 5.128321 6.104216 4.615559 3.705921 47 H 8.284968 8.708895 10.371855 8.626557 6.868451 48 H 7.024477 7.442775 8.469447 6.967854 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094501 6.831745 4.141343 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595902 4.086200 7.275288 5.192039 4.733797 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047282 7.457062 2.478026 9.345294 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437864 29 C 9.363060 8.615404 3.758024 10.640931 9.976632 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696007 13.049150 12.424065 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910733 4.164711 4.700106 4.191949 5.160254 35 H 4.557899 3.809597 4.073063 5.580080 4.970288 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593257 7.099258 3.973362 5.092388 43 H 7.563116 8.277384 2.219312 8.917084 9.545820 44 H 5.476807 4.611394 7.992611 5.951927 5.145312 45 H 9.243344 9.483323 2.740965 10.615399 10.832425 46 H 7.267099 6.483117 2.664670 8.519194 7.846959 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689687 8.684219 4.627762 10.909228 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848502 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229296 7.992555 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163924 27 C 7.966026 3.767663 9.666354 1.403456 7.754451 28 C 9.991051 4.412899 12.145604 2.424964 9.996021 29 C 9.120047 4.950960 10.888658 2.425607 8.716477 30 C 10.072148 5.213359 12.072664 2.799705 9.795322 31 C 11.306147 6.618452 13.332006 4.228497 10.879394 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486130 5.144084 5.965868 4.132300 35 H 6.302706 4.869319 5.724862 4.861529 6.450921 36 H 5.962120 5.803428 4.326552 6.374325 6.414023 37 H 6.875396 4.699026 5.950026 5.372817 7.496381 38 H 3.673157 5.579500 5.078936 5.530391 3.132635 39 H 4.561118 7.205004 3.375561 7.307941 4.113680 40 H 4.628855 8.526015 2.163879 9.961494 5.923755 41 H 5.526697 9.388177 2.146381 9.745327 5.212952 42 H 1.080777 6.913454 4.802094 8.234460 3.148975 43 H 7.577629 1.081162 9.804316 2.946045 8.441357 44 H 3.134276 8.478483 5.777509 8.573175 1.081169 45 H 9.129554 2.740622 11.320889 2.164256 9.571465 46 H 7.305522 4.027151 8.744228 2.147713 6.984399 47 H 10.875711 5.078810 13.146373 3.409895 10.940113 48 H 9.419721 5.892393 11.023348 3.410798 8.786286 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721007 4.889233 6.811795 6.127474 6.989192 34 H 7.010730 6.408470 8.228720 7.720494 8.544543 35 H 6.183979 4.658814 7.121703 5.839227 6.976735 36 H 7.659739 6.338584 8.713614 7.572277 8.678387 37 H 6.511579 5.577233 7.608509 6.821598 7.746678 38 H 6.870222 5.151954 7.714894 6.226473 7.437779 39 H 8.702324 6.877809 9.572997 7.942249 9.238211 40 H 11.146307 10.185174 12.371091 11.508811 12.540434 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267903 8.513050 10.394505 9.725279 10.605122 43 H 2.929415 4.310473 4.261212 5.311819 5.293566 44 H 9.747155 8.184620 10.470871 9.027858 10.143998 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305283 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053009 2.485091 4.904462 4.855810 1.774381 38 H 8.601995 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485578 40 H 13.889910 4.520847 6.126349 4.664964 6.461758 41 H 12.858348 5.800979 6.571343 6.164229 5.526215 42 H 11.887134 4.723771 3.643595 2.545261 6.708988 43 H 6.627849 5.173382 4.588808 5.251777 5.931969 44 H 11.133492 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843941 5.938110 7.036810 6.643058 46 H 4.598775 5.559546 4.387196 5.894395 3.816384 47 H 2.672886 8.958305 7.709242 9.076293 8.137526 48 H 2.673323 8.039370 6.611487 8.245458 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662395 2.400290 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502194 4.302630 42 H 6.196088 7.014370 4.497942 5.229189 4.223842 43 H 6.849705 5.676358 6.556615 8.259969 9.370426 44 H 7.089795 8.242459 3.651738 4.471455 6.714676 45 H 7.968637 6.712019 7.407881 9.222115 11.204175 46 H 5.511458 4.978114 4.227675 5.849163 9.409801 47 H 9.698663 8.516819 8.751718 10.635863 13.286643 48 H 7.819836 7.242075 6.308661 7.905741 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577739 0.000000 44 H 5.418929 4.165960 9.274576 0.000000 45 H 11.589064 9.329982 2.284374 10.237032 0.000000 46 H 8.332396 7.915443 4.775619 7.386151 4.298246 47 H 13.104341 11.234551 4.719094 11.424064 2.460390 48 H 10.350175 10.114488 6.331456 8.976923 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215389007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672516144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000966 -0.000001360 -0.000001199 2 9 0.000000675 -0.000000955 0.000000816 3 9 -0.000000501 0.000000921 0.000002176 4 8 -0.000000405 0.000000651 0.000000479 5 7 0.000000508 -0.000000469 0.000001943 6 7 0.000000124 -0.000000097 -0.000001202 7 7 -0.000000205 0.000000156 0.000002091 8 7 0.000000259 -0.000000423 0.000003179 9 7 -0.000000597 0.000000848 -0.000002730 10 6 0.000000026 0.000000075 0.000000438 11 6 0.000000131 -0.000000174 -0.000000531 12 6 0.000000420 -0.000000618 0.000000998 13 6 -0.000000119 0.000000307 0.000000963 14 6 -0.000000364 0.000000489 -0.000001104 15 6 0.000000260 -0.000000677 -0.000000898 16 6 0.000000088 -0.000000248 0.000001161 17 6 -0.000000739 0.000001043 0.000001088 18 6 0.000000462 -0.000000623 -0.000001444 19 6 0.000000056 -0.000000024 0.000001445 20 6 -0.000000841 0.000001244 0.000001656 21 6 0.000000457 -0.000000575 0.000002701 22 6 0.000000920 -0.000001490 -0.000001652 23 6 -0.000000450 0.000000718 0.000001728 24 6 0.000000145 -0.000000336 -0.000001803 25 6 -0.000000014 0.000000398 0.000003352 26 6 0.000000456 -0.000000773 -0.000002293 27 6 -0.000000279 0.000000387 -0.000001535 28 6 0.000000268 -0.000000462 -0.000002521 29 6 -0.000000535 0.000000685 -0.000001784 30 6 -0.000000220 0.000000272 -0.000002275 31 6 -0.000000526 0.000000558 -0.000002478 32 1 0.000000373 -0.000000583 -0.000000519 33 1 0.000000495 -0.000000678 0.000000743 34 1 0.000000765 -0.000001127 0.000000930 35 1 -0.000000645 0.000000920 -0.000001133 36 1 -0.000000547 0.000000761 -0.000000802 37 1 -0.000000261 0.000000320 -0.000001783 38 1 -0.000000480 0.000000742 0.000001100 39 1 -0.000000929 0.000001445 0.000001081 40 1 0.000000350 -0.000000448 0.000001591 41 1 -0.000001174 0.000001832 0.000001848 42 1 0.000000884 -0.000001239 0.000002606 43 1 0.000001211 -0.000001894 -0.000001838 44 1 -0.000000362 0.000000658 0.000003563 45 1 0.000000847 -0.000001336 -0.000002494 46 1 -0.000000512 0.000000713 -0.000001166 47 1 0.000000461 -0.000000797 -0.000002907 48 1 -0.000000899 0.000001262 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000030 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 33 Trust test= 0.00D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00258 0.00364 0.00376 0.00596 Eigenvalues --- 0.00743 0.01020 0.01291 0.01420 0.01516 Eigenvalues --- 0.01814 0.01882 0.01904 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02165 0.02166 0.02170 Eigenvalues --- 0.02180 0.02197 0.02203 0.02205 0.02223 Eigenvalues --- 0.02241 0.02244 0.02255 0.02264 0.02273 Eigenvalues --- 0.02432 0.02484 0.02513 0.02787 0.04044 Eigenvalues --- 0.04855 0.05122 0.05221 0.05626 0.05640 Eigenvalues --- 0.05686 0.05758 0.06089 0.06671 0.06712 Eigenvalues --- 0.07818 0.08064 0.08475 0.09170 0.12701 Eigenvalues --- 0.14466 0.15377 0.15794 0.15942 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16037 0.16104 0.16201 0.16450 0.17056 Eigenvalues --- 0.17372 0.19440 0.20536 0.21818 0.22173 Eigenvalues --- 0.22619 0.22779 0.23280 0.23923 0.24006 Eigenvalues --- 0.24554 0.24657 0.24863 0.24988 0.25007 Eigenvalues --- 0.25257 0.25412 0.25872 0.26434 0.27695 Eigenvalues --- 0.27884 0.28797 0.29733 0.31325 0.32133 Eigenvalues --- 0.32676 0.33775 0.34202 0.34436 0.34455 Eigenvalues --- 0.34555 0.34614 0.34888 0.35112 0.35344 Eigenvalues --- 0.35361 0.35382 0.35446 0.35514 0.35522 Eigenvalues --- 0.35584 0.35893 0.35922 0.36020 0.36467 Eigenvalues --- 0.36858 0.41014 0.41583 0.42317 0.42709 Eigenvalues --- 0.42885 0.44647 0.44769 0.45250 0.46059 Eigenvalues --- 0.46518 0.46573 0.47133 0.47441 0.47600 Eigenvalues --- 0.48839 0.49164 0.49552 0.50032 0.52116 Eigenvalues --- 0.52628 0.53821 0.55145 0.56298 0.60481 Eigenvalues --- 0.64963 0.66573 1.26045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.84827577D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.41204109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 0.00000 0.00000 -0.00000 -0.00000 3.00522 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D25 3.13202 0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 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0.00000 0.00000 0.00000 1.20812 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00002 -0.00002 1.88127 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24756 D65 -2.23666 -0.00000 0.00000 -0.00002 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3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13003 -0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 -0.00000 0.00000 -0.00005 -0.00005 -2.96458 D90 0.17932 -0.00000 0.00000 -0.00005 -0.00005 0.17927 D91 0.19233 -0.00000 0.00000 -0.00005 -0.00005 0.19228 D92 -2.94701 -0.00000 0.00000 -0.00005 -0.00005 -2.94706 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000253 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.049491D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641728 2.626065 2 9 0 -3.561112 -1.002415 1.756590 3 9 0 -6.955644 -0.902761 -1.472389 4 8 0 -0.769951 0.268965 -1.209475 5 7 0 -2.130629 1.985607 0.760086 6 7 0 1.554265 -1.071634 0.258284 7 7 0 -1.849565 2.695022 -0.354454 8 7 0 -3.718507 3.485782 0.630284 9 7 0 8.607279 0.942415 -1.740285 10 6 0 -1.496285 -0.218676 -0.105499 11 6 0 -0.874462 -1.586272 0.302040 12 6 0 -1.374069 0.792761 1.062298 13 6 0 -2.971536 -0.418615 -0.465979 14 6 0 -0.802681 -2.538953 -0.892617 15 6 0 0.487238 -1.411439 0.912904 16 6 0 -3.933904 -0.794987 0.471488 17 6 0 -3.418629 -0.215425 -1.772594 18 6 0 2.653130 -0.967861 1.079329 19 6 0 -5.274814 -0.964058 0.165421 20 6 0 -4.753953 -0.374357 -2.131863 21 6 0 -3.251901 2.459092 1.323216 22 6 0 2.408396 -1.239970 2.402975 23 6 0 -5.662015 -0.746223 -1.150366 24 6 0 3.939747 -0.572673 0.493812 25 6 0 -2.830420 3.583199 -0.386436 26 6 0 5.137016 -0.648830 1.222034 27 6 0 3.977547 -0.103131 -0.828229 28 6 0 6.339013 -0.258783 0.653347 29 6 0 5.174340 0.288092 -1.408406 30 6 0 6.362768 0.213439 -0.667802 31 6 0 7.599864 0.615073 -1.259183 32 1 0 -1.534428 -2.011544 1.065248 33 1 0 -0.322360 1.061076 1.186867 34 1 0 -1.753688 0.384196 1.997455 35 1 0 -0.131597 -2.137449 -1.653287 36 1 0 -1.793616 -2.675178 -1.333745 37 1 0 -0.427006 -3.514963 -0.574577 38 1 0 -0.980848 1.219573 -1.284079 39 1 0 -2.686648 0.069185 -2.520298 40 1 0 -5.989029 -1.252778 0.927815 41 1 0 -5.091582 -0.214688 -3.150124 42 1 0 -3.676782 2.036284 2.222543 43 1 0 3.091387 -1.215974 3.240746 44 1 0 -2.896516 4.326363 -1.168909 45 1 0 5.135839 -1.027264 2.239296 46 1 0 3.051014 -0.047997 -1.389680 47 1 0 7.261721 -0.321935 1.221138 48 1 0 5.196980 0.653255 -2.430228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549444 4.266677 6.301180 0.000000 5 N 4.998492 3.459419 6.050404 2.945755 0.000000 6 N 2.562240 5.330741 8.685753 3.058349 4.814247 7 N 5.872944 4.588784 6.345539 2.789693 1.350728 8 N 7.093352 4.630038 5.844622 4.735674 2.188317 9 N 9.346145 12.809381 15.674215 9.416354 11.074419 10 C 3.816981 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371544 2.395308 3.813932 12 C 3.594272 2.913393 6.360300 2.408375 1.444506 13 C 4.996787 2.372391 4.137678 2.423331 2.826773 14 C 3.952540 4.121673 6.393139 2.825929 4.996651 15 C 1.749683 4.155508 7.832297 2.984756 4.291445 16 C 5.232138 1.354063 3.594606 3.737410 3.326679 17 C 6.231265 3.618674 3.615665 2.750861 3.594156 18 C 2.537153 6.251134 9.942034 4.299516 5.631095 19 C 6.550694 2.338817 2.347631 4.868724 4.352017 20 C 7.391092 4.115507 2.358297 4.139678 4.562305 21 C 5.881774 3.502208 5.730199 4.167884 1.341102 22 C 1.712961 6.009099 10.139892 5.042675 5.805702 23 C 7.502191 3.595807 1.342267 4.996638 4.856276 24 C 3.976362 7.618541 11.076302 5.078464 6.592811 25 C 7.018077 5.114130 6.190364 3.988368 2.087228 26 C 4.704354 8.721709 12.391805 6.453436 7.744180 27 C 4.966230 8.020061 10.981303 4.777294 6.647960 28 C 6.078596 9.989124 13.478923 7.367902 8.762620 29 C 6.285158 9.380337 12.188467 5.947649 7.806823 30 C 6.760332 10.287827 13.389301 7.153473 8.793022 31 C 8.185127 11.673840 14.635987 8.377116 10.031865 32 H 2.798067 2.367223 6.087577 3.310515 4.052875 33 H 3.247169 3.882279 7.411394 2.563246 2.075267 34 H 3.287740 2.290739 6.384076 3.356400 2.058564 35 H 4.398907 4.967610 6.937205 2.528892 5.178812 36 H 4.822864 3.933491 5.459599 3.119505 5.120608 37 H 3.893314 4.644336 7.088920 3.852118 5.911001 38 H 5.147878 4.565157 6.343339 0.976575 2.467269 39 H 6.424908 4.494973 4.501902 2.330643 3.839629 40 H 6.968558 2.577660 2.611099 5.841446 5.040091 41 H 8.343924 5.199874 2.600570 4.761989 5.375712 42 H 5.775803 3.076391 5.748169 4.832373 2.128835 43 H 2.450048 6.819389 11.102008 6.076137 6.608574 44 H 7.960973 6.115236 6.626640 4.581092 3.128377 45 H 4.437414 8.710372 12.648956 6.960789 8.004187 46 H 4.891120 7.384453 10.043440 3.838322 5.967115 47 H 6.783149 10.857416 14.481918 8.412181 9.682642 48 H 7.108838 9.847582 12.289220 6.102637 8.102290 6 7 8 9 10 6 N 0.000000 7 N 5.113630 0.000000 8 N 6.979295 2.255649 0.000000 9 N 7.602346 10.692883 12.806768 0.000000 10 C 3.188375 2.945577 4.382083 10.300615 0.000000 11 C 2.483039 4.439740 5.824265 10.023410 1.556622 12 C 3.563362 2.419066 3.596580 10.368422 1.549739 13 C 4.629673 3.311495 4.123601 11.727967 1.531760 14 C 3.005461 5.364708 6.864307 10.069052 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499272 4.148110 4.289126 12.852695 2.570415 17 C 5.439415 3.597748 4.422973 12.081560 2.544528 18 C 1.375641 5.978855 7.786805 6.859393 4.379810 19 C 6.830558 5.038994 4.737010 14.141388 3.860864 20 C 6.781785 4.584293 4.858218 13.431669 3.839634 21 C 6.057998 2.199269 1.323619 12.342021 3.506259 22 C 2.314644 6.420110 7.938143 7.768884 4.752054 23 C 7.359680 5.197155 4.985761 14.380968 4.327050 24 C 2.448461 6.701755 8.668248 5.391895 5.480414 25 C 6.427177 1.323615 1.353480 11.816412 4.038947 26 C 3.734124 7.904365 9.791092 4.832196 6.778500 27 C 2.826800 6.481463 8.616078 4.833160 5.522547 28 C 4.869354 8.763186 10.732008 3.509612 7.872061 29 C 4.210897 7.499291 9.667688 3.510463 6.815542 30 C 5.062682 8.584804 10.678266 2.592191 7.890984 31 C 6.457318 9.717842 11.828634 1.163398 9.206849 32 H 3.327859 4.926117 5.931273 10.929369 2.141607 33 H 2.988719 2.716211 4.209845 9.397912 2.164734 34 H 4.010825 3.298573 3.917844 11.028688 2.202754 35 H 2.762643 5.290668 7.049919 9.266125 2.817750 36 H 4.039086 5.459047 6.746855 11.019568 2.762498 37 H 3.254066 6.374641 7.829183 10.141272 3.496985 38 H 3.749042 1.948288 4.036740 9.602975 1.929582 39 H 5.196858 3.505226 4.760676 11.354459 2.707597 40 H 7.575115 5.862124 5.262865 14.999661 4.724601 41 H 7.517904 5.176182 5.465373 13.819744 4.711254 42 H 6.393850 3.227006 2.153619 12.953713 3.906300 43 H 3.358371 7.254955 8.677308 7.739145 5.765301 44 H 7.140358 2.102550 2.149266 12.004785 4.873281 45 H 4.093171 8.329395 10.067569 5.636275 7.080745 46 H 2.450280 5.710651 7.899004 5.654725 4.728233 47 H 5.836454 9.726257 11.636719 3.489861 8.858516 48 H 4.844864 7.624398 9.842552 3.491386 7.138937 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395271 5.858883 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400151 5.990748 5.397270 22 C 3.912928 4.498494 6.152170 4.781140 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515816 6.979310 5.317807 3.577567 25 C 5.569847 3.465016 4.005092 6.469057 6.135270 26 C 6.153296 6.670677 8.285591 6.582121 4.722031 27 C 5.198000 5.745999 6.965666 5.365441 4.114057 28 C 7.343014 7.795166 9.378953 7.654605 5.969862 29 C 6.559487 7.017173 8.230607 6.631968 5.499619 30 C 7.520442 7.949057 9.357856 7.679184 6.297676 31 C 8.893680 9.271048 10.651394 8.982484 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862895 4.219210 3.069577 35 H 2.163089 4.183811 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417080 2.704771 3.783055 3.728838 39 H 3.740341 3.883480 2.130571 3.605699 4.904352 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966310 2.862692 3.708376 6.236783 5.562464 43 H 4.949855 5.359193 7.150848 5.830843 3.498378 44 H 6.419630 4.447749 4.797349 7.182831 6.978976 45 H 6.339492 6.861247 8.568460 6.881868 4.849371 46 H 4.542859 5.128394 6.104236 4.615507 3.705916 47 H 8.284972 8.708883 10.371850 8.626570 6.868454 48 H 7.024469 7.442841 8.469465 6.967810 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432143 4.094495 6.831755 4.141331 4.714040 22 C 6.644804 7.241498 1.373309 8.007153 8.521343 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876820 7.707783 1.467784 9.228714 9.083717 25 C 4.595892 4.086193 7.275296 5.192028 4.733788 26 C 9.103092 9.074949 2.508354 10.470053 10.447738 27 C 8.047296 7.457067 2.478026 9.345304 8.832446 28 C 10.288508 10.054782 3.777564 11.645448 11.437860 29 C 9.363074 8.615409 3.758024 10.640941 9.976634 30 C 10.408476 9.852930 4.267242 11.726640 11.228111 31 C 11.747821 11.061669 5.696008 13.049157 12.424063 32 H 2.755004 3.850923 4.315682 3.987155 4.823613 33 H 4.123104 4.469311 3.603011 5.447138 5.719567 34 H 2.910737 4.164714 4.700112 4.191952 5.160258 35 H 4.557896 3.809592 4.073062 5.580074 4.970282 36 H 3.372657 2.980544 5.339607 4.158626 3.833323 37 H 4.559699 4.612158 4.325548 5.527744 5.568754 38 H 3.982588 2.870652 4.855549 5.030649 4.182782 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167108 8.856415 3.404109 1.084593 42 H 3.338922 4.593251 7.099267 3.973349 5.092380 43 H 7.563117 8.277378 2.219313 8.917085 9.545816 44 H 5.476797 4.611386 7.992618 5.951915 5.145301 45 H 9.243340 9.483315 2.740967 10.615397 10.832419 46 H 7.267119 6.483127 2.664670 8.519209 7.846965 47 H 11.230662 11.092505 4.655797 12.597284 12.474846 48 H 9.689706 8.684227 4.627762 10.909242 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711826 8.831849 0.000000 24 C 7.848523 2.536775 9.743063 0.000000 25 C 2.089060 7.647808 5.229284 7.992576 0.000000 26 C 8.946695 3.031409 11.056982 1.403410 9.163912 27 C 7.966092 3.767667 9.666359 1.403456 7.754523 28 C 9.991056 4.412899 12.145602 2.424965 9.996022 29 C 9.120117 4.950964 10.888663 2.425607 8.716555 30 C 10.072188 5.213361 12.072665 2.799706 9.795364 31 C 11.306193 6.618454 13.332007 4.228498 10.879444 32 H 4.796129 4.234466 4.852521 5.688891 5.923524 33 H 3.248884 3.772368 6.102532 4.616819 3.889312 34 H 2.646589 4.486124 5.144088 5.965882 4.132300 35 H 6.302703 4.869322 5.724856 4.861522 6.450921 36 H 5.962111 5.803431 4.326547 6.374319 6.414019 37 H 6.875390 4.699033 5.950023 5.372807 7.496379 38 H 3.673157 5.579489 5.078932 5.530398 3.132636 39 H 4.561115 7.204997 3.375561 7.307938 4.113676 40 H 4.628843 8.526020 2.163879 9.961501 5.923744 41 H 5.526690 9.388172 2.146381 9.745323 5.212943 42 H 1.080777 6.913449 4.802084 8.234481 3.148975 43 H 7.577621 1.081162 9.804315 2.946047 8.441345 44 H 3.134276 8.478474 5.777496 8.573196 1.081169 45 H 9.129516 2.740617 11.320886 2.164256 9.571422 46 H 7.305617 4.027156 8.744237 2.147713 6.984508 47 H 10.875697 5.078808 13.146369 3.409895 10.940095 48 H 9.419818 5.892398 11.023355 3.410798 8.786399 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.720997 4.889293 6.811796 6.127533 6.989222 34 H 7.010723 6.408512 8.228722 7.720538 8.544567 35 H 6.183991 4.658780 7.121708 5.839193 6.976721 36 H 7.659749 6.338556 8.713619 7.572249 8.678375 37 H 6.511595 5.577187 7.608516 6.821552 7.746658 38 H 6.870211 5.151992 7.714889 6.226512 7.437796 39 H 8.702317 6.877811 9.572990 7.942251 9.238208 40 H 11.146309 10.185186 12.371094 11.508823 12.540442 41 H 11.132316 9.362304 12.046859 10.424755 11.728058 42 H 9.267896 8.513110 10.394510 9.725344 10.605160 43 H 2.929411 4.310481 4.261211 5.311828 5.293572 44 H 9.747143 8.184694 10.470872 9.027940 10.144043 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303236 3.305282 0.000000 34 H 9.906965 2.580050 1.778741 0.000000 35 H 8.216276 3.061735 4.281755 4.724172 0.000000 36 H 9.953330 2.502550 4.741062 4.523081 1.775829 37 H 9.052985 2.485091 4.904464 4.855809 1.774381 38 H 8.602015 4.033101 2.562089 3.473270 3.482404 39 H 10.377897 4.302695 4.507413 4.623823 3.485574 40 H 13.889919 4.520850 6.126350 4.664968 6.461753 41 H 12.858342 5.800982 6.571342 6.164232 5.526209 42 H 11.887178 4.723761 3.643597 2.545259 6.708982 43 H 6.627855 5.173382 4.588796 5.251769 5.931973 44 H 11.133545 6.856808 4.778918 5.183879 7.047004 45 H 4.583454 6.843950 5.938073 7.036781 6.643086 46 H 4.598775 5.559538 4.387287 5.894459 3.816322 47 H 2.672886 8.958310 7.709228 9.076282 8.137540 48 H 2.673323 8.039363 6.611566 8.245517 6.065096 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819332 0.000000 39 H 3.120407 4.662395 2.400288 0.000000 40 H 4.973868 6.189569 6.007235 4.954067 0.000000 41 H 4.497757 6.267657 4.736809 2.502193 4.302630 42 H 6.196077 7.014361 4.497941 5.229185 4.223829 43 H 6.849708 5.676366 6.556602 8.259960 9.370430 44 H 7.089791 8.242458 3.651739 4.471450 6.714663 45 H 7.968663 6.712062 7.407855 9.222106 11.204174 46 H 5.511411 4.978038 4.227742 5.849171 9.409817 47 H 9.698676 8.516839 8.751704 10.635853 13.286643 48 H 7.819794 7.242009 6.308719 7.905747 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431048 7.577732 0.000000 44 H 5.418918 4.165960 9.274564 0.000000 45 H 11.589058 9.329946 2.284359 10.236988 0.000000 46 H 8.332396 7.915530 4.775630 7.386263 4.298246 47 H 13.104333 11.234539 4.719090 11.424044 2.460389 48 H 10.350173 10.114578 6.331467 8.977044 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865649 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216656115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673782770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1450. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001001 -0.000001739 -0.000001169 2 9 0.000000607 -0.000000939 0.000000755 3 9 -0.000000816 0.000000884 0.000002085 4 8 -0.000000513 0.000000685 0.000000293 5 7 -0.000000192 -0.000000277 0.000001982 6 7 -0.000000000 -0.000000360 -0.000001063 7 7 0.000000260 0.000000260 0.000002361 8 7 0.000000452 -0.000000145 0.000003618 9 7 -0.000000755 0.000000800 -0.000002656 10 6 -0.000000171 -0.000000014 0.000000679 11 6 0.000000128 -0.000000176 -0.000000611 12 6 0.000000521 -0.000000511 0.000000920 13 6 -0.000000262 0.000000287 0.000000737 14 6 -0.000000407 0.000000486 -0.000001032 15 6 0.000000500 -0.000000249 -0.000001021 16 6 0.000000405 -0.000000207 0.000001079 17 6 -0.000000544 0.000001032 0.000001375 18 6 0.000000297 -0.000000678 -0.000001610 19 6 -0.000000079 -0.000000031 0.000001439 20 6 -0.000000831 0.000001235 0.000001585 21 6 0.000000823 -0.000000950 0.000002616 22 6 0.000000870 -0.000001293 -0.000001445 23 6 -0.000000143 0.000000756 0.000001868 24 6 0.000000252 -0.000000407 -0.000001816 25 6 -0.000000336 0.000000001 0.000002941 26 6 0.000000561 -0.000000739 -0.000002296 27 6 -0.000000375 0.000000404 -0.000001578 28 6 0.000000160 -0.000000507 -0.000002577 29 6 -0.000000408 0.000000721 -0.000001687 30 6 -0.000000232 0.000000267 -0.000002279 31 6 -0.000000350 0.000000633 -0.000002582 32 1 0.000000398 -0.000000616 -0.000000500 33 1 0.000000430 -0.000000625 0.000000764 34 1 0.000000731 -0.000001119 0.000000846 35 1 -0.000000645 0.000000932 -0.000001112 36 1 -0.000000520 0.000000758 -0.000000793 37 1 -0.000000254 0.000000312 -0.000001817 38 1 -0.000000381 0.000000755 0.000001072 39 1 -0.000000951 0.000001423 0.000001126 40 1 0.000000373 -0.000000453 0.000001634 41 1 -0.000001207 0.000001831 0.000001824 42 1 0.000000842 -0.000001127 0.000002483 43 1 0.000001275 -0.000001850 -0.000001837 44 1 -0.000000378 0.000000717 0.000003534 45 1 0.000000828 -0.000001381 -0.000002490 46 1 -0.000000518 0.000000745 -0.000001160 47 1 0.000000478 -0.000000824 -0.000002900 48 1 -0.000000928 0.000001294 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003618 RMS 0.000001214 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 0.000000060 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 34 DE= 4.55D-12 DEPred=-1.05D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00269 0.00358 0.00379 0.00595 Eigenvalues --- 0.00746 0.01019 0.01253 0.01427 0.01516 Eigenvalues --- 0.01817 0.01882 0.01897 0.02046 0.02059 Eigenvalues --- 0.02122 0.02130 0.02161 0.02165 0.02170 Eigenvalues --- 0.02181 0.02197 0.02203 0.02205 0.02222 Eigenvalues --- 0.02242 0.02245 0.02254 0.02268 0.02274 Eigenvalues --- 0.02433 0.02486 0.02513 0.02784 0.04041 Eigenvalues --- 0.04856 0.05126 0.05207 0.05615 0.05643 Eigenvalues --- 0.05687 0.05762 0.06079 0.06662 0.06729 Eigenvalues --- 0.07809 0.08055 0.08468 0.09170 0.12707 Eigenvalues --- 0.14399 0.15334 0.15783 0.15939 0.15990 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16041 0.16104 0.16201 0.16455 0.17078 Eigenvalues --- 0.17340 0.19465 0.20573 0.21770 0.22172 Eigenvalues --- 0.22608 0.22774 0.23278 0.23908 0.24001 Eigenvalues --- 0.24557 0.24645 0.24865 0.24982 0.25000 Eigenvalues --- 0.25260 0.25418 0.25870 0.26424 0.27686 Eigenvalues --- 0.27892 0.28791 0.29729 0.31329 0.32102 Eigenvalues --- 0.32665 0.33735 0.34204 0.34428 0.34452 Eigenvalues --- 0.34528 0.34619 0.34892 0.35084 0.35344 Eigenvalues --- 0.35360 0.35381 0.35448 0.35516 0.35519 Eigenvalues --- 0.35586 0.35892 0.35918 0.36007 0.36458 Eigenvalues --- 0.36842 0.40994 0.41576 0.42318 0.42766 Eigenvalues --- 0.42912 0.44636 0.44744 0.45249 0.46041 Eigenvalues --- 0.46524 0.46574 0.47168 0.47445 0.47585 Eigenvalues --- 0.48921 0.49137 0.49577 0.50016 0.52117 Eigenvalues --- 0.52653 0.53816 0.55159 0.56320 0.60485 Eigenvalues --- 0.64961 0.66498 1.26061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.04225276D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46782273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-2.761926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641758 2.626067 2 9 0 -3.561106 -1.002394 1.756604 3 9 0 -6.955656 -0.902762 -1.472357 4 8 0 -0.769955 0.268932 -1.209496 5 7 0 -2.130607 1.985612 0.760049 6 7 0 1.554259 -1.071639 0.258289 7 7 0 -1.849540 2.695010 -0.354500 8 7 0 -3.718463 3.485810 0.630240 9 7 0 8.607260 0.942484 -1.740257 10 6 0 -1.496285 -0.218689 -0.105507 11 6 0 -0.874467 -1.586282 0.302048 12 6 0 -1.374057 0.792764 1.062275 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802691 -2.538978 -0.892598 15 6 0 0.487234 -1.411449 0.912909 16 6 0 -3.933903 -0.794980 0.471502 17 6 0 -3.418638 -0.215450 -1.772591 18 6 0 2.653125 -0.967873 1.079332 19 6 0 -5.274816 -0.964047 0.165444 20 6 0 -4.753965 -0.374379 -2.131850 21 6 0 -3.251868 2.459121 1.323181 22 6 0 2.408397 -1.239994 2.402977 23 6 0 -5.662024 -0.746227 -1.150343 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830384 3.583199 -0.386489 26 6 0 5.137022 -0.648915 1.222009 27 6 0 3.977523 -0.103033 -0.828189 28 6 0 6.339016 -0.258850 0.653327 29 6 0 5.174313 0.288209 -1.408360 30 6 0 6.362755 0.213473 -0.667785 31 6 0 7.599848 0.615126 -1.259160 32 1 0 -1.534434 -2.011544 1.065261 33 1 0 -0.322346 1.061072 1.186838 34 1 0 -1.753678 0.384214 1.997438 35 1 0 -0.131605 -2.137485 -1.653274 36 1 0 -1.793627 -2.675203 -1.333725 37 1 0 -0.427020 -3.514986 -0.574548 38 1 0 -0.980841 1.219542 -1.284108 39 1 0 -2.686660 0.069146 -2.520302 40 1 0 -5.989028 -1.252753 0.927847 41 1 0 -5.091600 -0.214722 -3.150111 42 1 0 -3.676750 2.036330 2.222515 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896474 4.326354 -1.168972 45 1 0 5.135856 -1.027433 2.239240 46 1 0 3.050981 -0.047836 -1.389618 47 1 0 7.261735 -0.322069 1.221095 48 1 0 5.196941 0.653450 -2.430154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549464 4.266678 6.301179 0.000000 5 N 4.998521 3.459426 6.050408 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814228 7 N 5.872972 4.588793 6.345550 2.789691 1.350728 8 N 7.093381 4.630057 5.844647 4.735676 2.188316 9 N 9.346142 12.809360 15.674216 9.416344 11.074360 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395310 3.813933 12 C 3.594299 2.913394 6.360300 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826777 14 C 3.952529 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326685 17 C 6.231274 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251124 9.942034 4.299523 5.631085 19 C 6.550694 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139677 4.562308 21 C 5.881803 3.502223 5.730213 4.167886 1.341102 22 C 1.712962 6.009094 10.139893 5.042691 5.805713 23 C 7.502193 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618529 11.076302 5.078465 6.592786 25 C 7.018106 5.114143 6.190382 3.988367 2.087227 26 C 4.704354 8.721707 12.391808 6.453452 7.744197 27 C 4.966227 8.020033 10.981299 4.777270 6.647872 28 C 6.078595 9.989118 13.478927 7.367912 8.762621 29 C 6.285155 9.380309 12.188465 5.947626 7.806731 30 C 6.760330 10.287809 13.389302 7.153467 8.792974 31 C 8.185125 11.673821 14.635988 8.377107 10.031810 32 H 2.798064 2.367221 6.087573 3.310515 4.052879 33 H 3.247201 3.882279 7.411394 2.563250 2.075267 34 H 3.287767 2.290737 6.384071 3.356400 2.058564 35 H 4.398898 4.967612 6.937214 2.528887 5.178809 36 H 4.822855 3.933498 5.459607 3.119498 5.120610 37 H 3.893294 4.644339 7.088925 3.852116 5.911002 38 H 5.147900 4.565161 6.343345 0.976575 2.467267 39 H 6.424918 4.494973 4.501902 2.330640 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761987 5.375714 42 H 5.775832 3.076409 5.748180 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076154 6.608587 44 H 7.961001 6.115250 6.626663 4.581091 3.128377 45 H 4.437414 8.710379 12.648959 6.960815 8.004245 46 H 4.891117 7.384415 10.043433 3.838273 5.966979 47 H 6.783149 10.857416 14.481923 8.412200 9.682668 48 H 7.108834 9.847545 12.289215 6.102599 8.102161 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692816 12.806686 0.000000 10 C 3.188368 2.945578 4.382089 10.300599 0.000000 11 C 2.483039 4.439740 5.824272 10.023413 1.556622 12 C 3.563345 2.419065 3.596581 10.368379 1.549739 13 C 4.629669 3.311501 4.123615 11.727958 1.531760 14 C 3.005468 5.364707 6.864316 10.069076 2.546434 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148118 4.289146 12.852682 2.570415 17 C 5.439416 3.597754 4.422987 12.081560 2.544528 18 C 1.375640 5.978844 7.786791 6.859392 4.379809 19 C 6.830554 5.039004 4.737035 14.141379 3.860864 20 C 6.781787 4.584301 4.858237 13.431672 3.839634 21 C 6.057980 2.199269 1.323619 12.341951 3.506264 22 C 2.314645 6.420121 7.938150 7.768880 4.752062 23 C 7.359679 5.197164 4.985784 14.380967 4.327050 24 C 2.448461 6.701728 8.668216 5.391894 5.480407 25 C 6.427157 1.323615 1.353480 11.816334 4.038950 26 C 3.734119 7.904383 9.791106 4.832196 6.778507 27 C 2.826808 6.481365 8.615974 4.833160 5.522520 28 C 4.869351 8.763187 10.732003 3.509612 7.872063 29 C 4.210902 7.499188 9.667576 3.510463 6.815516 30 C 5.062683 8.584752 10.678203 2.592191 7.890972 31 C 6.457319 9.717780 11.828560 1.163398 9.206835 32 H 3.327859 4.926120 5.931283 10.929371 2.141607 33 H 2.988696 2.716210 4.209842 9.397862 2.164734 34 H 4.010810 3.298573 3.917845 11.028647 2.202753 35 H 2.762650 5.290663 7.049924 9.266150 2.817749 36 H 4.039092 5.459047 6.746868 11.019590 2.762498 37 H 3.254079 6.374640 7.829192 10.141308 3.496985 38 H 3.749031 1.948285 4.036740 9.602943 1.929583 39 H 5.196860 3.505229 4.760685 11.354462 2.707596 40 H 7.575110 5.862134 5.262890 14.999648 4.724600 41 H 7.517907 5.176189 5.465390 13.819753 4.711254 42 H 6.393834 3.227006 2.153618 12.953647 3.906306 43 H 3.358371 7.254968 8.677318 7.739136 5.765310 44 H 7.140338 2.102550 2.149265 12.004701 4.873284 45 H 4.093160 8.329455 10.067631 5.636277 7.080763 46 H 2.450295 5.710497 7.898851 5.654725 4.728188 47 H 5.836449 9.726284 11.636744 3.489861 8.858526 48 H 4.844873 7.624251 9.842393 3.491385 7.138900 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400161 5.990755 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515795 6.979306 5.317815 3.577567 25 C 5.569850 3.465015 4.005102 6.469060 6.135269 26 C 6.153291 6.670690 8.285596 6.582104 4.722026 27 C 5.198007 5.745930 6.965649 5.365485 4.114061 28 C 7.343010 7.795166 9.378955 7.654597 5.969859 29 C 6.559493 7.017105 8.230590 6.632012 5.499622 30 C 7.520444 7.949022 9.357849 7.679203 6.297676 31 C 8.893682 9.271008 10.651386 8.982506 7.708059 32 H 1.094942 2.808891 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744124 1.088832 2.862892 4.219211 3.069576 35 H 2.163088 4.183807 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704776 3.783053 3.728839 39 H 3.740341 3.883478 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966318 2.862693 3.708385 6.236794 5.562465 43 H 4.949856 5.359205 7.150853 5.830838 3.498379 44 H 6.419632 4.447749 4.797361 7.182833 6.978975 45 H 6.339480 6.861292 8.568471 6.881826 4.849362 46 H 4.542873 5.128289 6.104208 4.615583 3.705924 47 H 8.284966 8.708902 10.371858 8.626549 6.868449 48 H 7.024480 7.442747 8.469440 6.967874 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094502 6.831742 4.141347 4.714049 22 C 6.644803 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083720 25 C 4.595906 4.086203 7.275284 5.192045 4.733802 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047276 7.457060 2.478026 9.345290 8.832443 28 C 10.288506 10.054789 3.777563 11.645447 11.437866 29 C 9.363055 8.615402 3.758024 10.640926 9.976632 30 C 10.408464 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061669 5.696007 13.049148 12.424066 32 H 2.755001 3.850920 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164710 4.700103 4.191948 5.160253 35 H 4.557900 3.809598 4.073064 5.580081 4.970290 36 H 3.372664 2.980545 5.339609 4.158634 3.833327 37 H 4.559702 4.612160 4.325552 5.527748 5.568757 38 H 3.982592 2.870657 4.855548 5.030654 4.182788 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338936 4.593257 7.099256 3.973364 5.092388 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476812 4.611398 7.992607 5.951934 5.145318 45 H 9.243347 9.483326 2.740964 10.615401 10.832427 46 H 7.267090 6.483112 2.664671 8.519188 7.846957 47 H 11.230666 11.092515 4.655797 12.597287 12.474856 48 H 9.689679 8.684215 4.627762 10.909222 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848494 2.536773 9.743062 0.000000 25 C 2.089060 7.647818 5.229301 7.992546 0.000000 26 C 8.946709 3.031412 11.056985 1.403410 9.163930 27 C 7.965998 3.767661 9.666352 1.403456 7.754418 28 C 9.991052 4.412899 12.145605 2.424964 9.996021 29 C 9.120017 4.950958 10.888656 2.425606 8.716442 30 C 10.072133 5.213357 12.072663 2.799705 9.795304 31 C 11.306129 6.618450 13.332006 4.228497 10.879372 32 H 4.796138 4.234464 4.852517 5.688891 5.923530 33 H 3.248881 3.772380 6.102532 4.616793 3.889310 34 H 2.646589 4.486132 5.144083 5.965863 4.132300 35 H 6.302706 4.869319 5.724864 4.861532 6.450920 36 H 5.962122 5.803427 4.326554 6.374327 6.414025 37 H 6.875398 4.699025 5.950027 5.372821 7.496382 38 H 3.673156 5.579502 5.078938 5.530387 3.132635 39 H 4.561118 7.205007 3.375561 7.307943 4.113682 40 H 4.628860 8.526014 2.163880 9.961492 5.923761 41 H 5.526698 9.388179 2.146381 9.745329 5.212956 42 H 1.080777 6.913456 4.802095 8.234453 3.148975 43 H 7.577631 1.081162 9.804316 2.946043 8.441358 44 H 3.134277 8.478484 5.777516 8.573165 1.081169 45 H 9.129575 2.740625 11.320890 2.164255 9.571486 46 H 7.305479 4.027149 8.744224 2.147713 6.984349 47 H 10.875720 5.078811 13.146375 3.409895 10.940123 48 H 9.419679 5.892390 11.023345 3.410798 8.786236 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132637 8.076684 7.510989 8.385687 33 H 5.721013 4.889207 6.811796 6.127449 6.989179 34 H 7.010734 6.408451 8.228721 7.720476 8.544534 35 H 6.183973 4.658830 7.121700 5.839242 6.976741 36 H 7.659733 6.338596 8.713611 7.572290 8.678393 37 H 6.511570 5.577254 7.608505 6.821618 7.746687 38 H 6.870226 5.151936 7.714895 6.226456 7.437771 39 H 8.702328 6.877807 9.573000 7.942248 9.238212 40 H 11.146306 10.185169 12.371090 11.508806 12.540431 41 H 11.132325 9.362307 12.046869 10.424759 11.728066 42 H 9.267909 8.513024 10.394507 9.725251 10.605108 43 H 2.929417 4.310469 4.261212 5.311815 5.293563 44 H 9.747161 8.184586 10.470871 9.027820 10.143979 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303188 3.305284 0.000000 34 H 9.906927 2.580054 1.778741 0.000000 35 H 8.216299 3.061734 4.281749 4.724170 0.000000 36 H 9.953351 2.502550 4.741060 4.523082 1.775829 37 H 9.053018 2.485091 4.904461 4.855810 1.774381 38 H 8.601987 4.033102 2.562089 3.473268 3.482400 39 H 10.377901 4.302691 4.507414 4.623818 3.485579 40 H 13.889907 4.520846 6.126348 4.664962 6.461759 41 H 12.858351 5.800978 6.571343 6.164228 5.526217 42 H 11.887117 4.723774 3.643595 2.545261 6.708988 43 H 6.627846 5.173382 4.588810 5.251779 5.931969 44 H 11.133469 6.856813 4.778916 5.183879 7.047003 45 H 4.583456 6.843936 5.938128 7.036824 6.643043 46 H 4.598775 5.559551 4.387156 5.894367 3.816412 47 H 2.672886 8.958303 7.709250 9.076300 8.137519 48 H 2.673323 8.039374 6.611453 8.245433 6.065169 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662396 2.400292 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497760 6.267660 4.736815 2.502194 4.302630 42 H 6.196091 7.014372 4.497941 5.229188 4.223845 43 H 6.849704 5.676357 6.556616 8.259971 9.370424 44 H 7.089797 8.242460 3.651737 4.471457 6.714684 45 H 7.968623 6.711998 7.407892 9.222119 11.204176 46 H 5.511480 4.978148 4.227644 5.849159 9.409795 47 H 9.698656 8.516807 8.751724 10.635867 13.286643 48 H 7.819855 7.242105 6.308635 7.905739 11.833668 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431055 7.577741 0.000000 44 H 5.418935 4.165960 9.274577 0.000000 45 H 11.589066 9.330002 2.284382 10.237053 0.000000 46 H 8.332395 7.915404 4.775614 7.386098 4.298246 47 H 13.104344 11.234561 4.719095 11.424074 2.460391 48 H 10.350176 10.114449 6.331450 8.976869 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215333284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672460555 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1401 745. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2807 2620. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000930 -0.000001241 -0.000001201 2 9 0.000000696 -0.000000956 0.000000828 3 9 -0.000000457 0.000000929 0.000002193 4 8 -0.000000357 0.000000653 0.000000591 5 7 0.000000457 -0.000000417 0.000001956 6 7 0.000000083 0.000000010 -0.000001190 7 7 -0.000000312 0.000000038 0.000002067 8 7 -0.000000016 -0.000000621 0.000003269 9 7 -0.000000591 0.000000843 -0.000002740 10 6 -0.000000005 0.000000090 0.000000395 11 6 0.000000040 -0.000000080 -0.000000538 12 6 0.000000433 -0.000000662 0.000001043 13 6 -0.000000183 0.000000311 0.000000956 14 6 -0.000000339 0.000000488 -0.000001181 15 6 0.000000332 -0.000000818 -0.000000904 16 6 0.000000080 -0.000000208 0.000001036 17 6 -0.000000666 0.000001028 0.000001209 18 6 0.000000388 -0.000000631 -0.000001555 19 6 0.000000179 -0.000000039 0.000001578 20 6 -0.000000778 0.000001271 0.000001609 21 6 0.000000572 -0.000000556 0.000002715 22 6 0.000000962 -0.000001572 -0.000001602 23 6 -0.000000607 0.000000689 0.000001681 24 6 0.000000209 -0.000000302 -0.000001745 25 6 0.000000285 0.000000562 0.000003313 26 6 0.000000433 -0.000000779 -0.000002256 27 6 -0.000000276 0.000000378 -0.000001595 28 6 0.000000268 -0.000000453 -0.000002471 29 6 -0.000000533 0.000000666 -0.000001808 30 6 -0.000000219 0.000000301 -0.000002332 31 6 -0.000000540 0.000000545 -0.000002451 32 1 0.000000391 -0.000000579 -0.000000521 33 1 0.000000494 -0.000000714 0.000000747 34 1 0.000000794 -0.000001103 0.000000899 35 1 -0.000000665 0.000000892 -0.000001112 36 1 -0.000000523 0.000000762 -0.000000787 37 1 -0.000000263 0.000000316 -0.000001768 38 1 -0.000000513 0.000000710 0.000001083 39 1 -0.000000958 0.000001449 0.000001064 40 1 0.000000318 -0.000000448 0.000001569 41 1 -0.000001190 0.000001832 0.000001826 42 1 0.000000919 -0.000001206 0.000002561 43 1 0.000001198 -0.000001913 -0.000001819 44 1 -0.000000379 0.000000685 0.000003537 45 1 0.000000858 -0.000001311 -0.000002514 46 1 -0.000000519 0.000000702 -0.000001153 47 1 0.000000472 -0.000000798 -0.000002903 48 1 -0.000000900 0.000001259 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000050 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 35 DE= 9.09D-12 DEPred=-2.76D-11 R=-3.29D-01 Trust test=-3.29D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00248 0.00364 0.00370 0.00599 Eigenvalues --- 0.00741 0.01020 0.01302 0.01442 0.01516 Eigenvalues --- 0.01813 0.01883 0.01913 0.02046 0.02060 Eigenvalues --- 0.02122 0.02129 0.02164 0.02167 0.02175 Eigenvalues --- 0.02182 0.02197 0.02203 0.02213 0.02223 Eigenvalues --- 0.02244 0.02249 0.02255 0.02268 0.02294 Eigenvalues --- 0.02435 0.02485 0.02514 0.02789 0.04042 Eigenvalues --- 0.04857 0.05122 0.05219 0.05625 0.05643 Eigenvalues --- 0.05686 0.05772 0.06099 0.06676 0.06735 Eigenvalues --- 0.07836 0.08064 0.08475 0.09169 0.12700 Eigenvalues --- 0.14476 0.15385 0.15757 0.15942 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16039 0.16101 0.16205 0.16445 0.17064 Eigenvalues --- 0.17399 0.19467 0.20541 0.21833 0.22178 Eigenvalues --- 0.22630 0.22779 0.23283 0.23920 0.24002 Eigenvalues --- 0.24549 0.24643 0.24872 0.24983 0.25000 Eigenvalues --- 0.25263 0.25421 0.25874 0.26471 0.27663 Eigenvalues --- 0.27898 0.28809 0.29747 0.31338 0.32145 Eigenvalues --- 0.32683 0.33792 0.34211 0.34433 0.34452 Eigenvalues --- 0.34520 0.34618 0.34893 0.35092 0.35343 Eigenvalues --- 0.35358 0.35382 0.35450 0.35517 0.35522 Eigenvalues --- 0.35586 0.35892 0.35919 0.36028 0.36445 Eigenvalues --- 0.36864 0.41028 0.41577 0.42317 0.42768 Eigenvalues --- 0.42880 0.44647 0.44806 0.45265 0.46127 Eigenvalues --- 0.46531 0.46641 0.47215 0.47451 0.47599 Eigenvalues --- 0.49044 0.49205 0.49568 0.49992 0.52116 Eigenvalues --- 0.52636 0.53839 0.55126 0.56327 0.60556 Eigenvalues --- 0.64884 0.66499 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-6.73824610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47491 0.52509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002954 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 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-3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.616980D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641745 2.626065 2 9 0 -3.561109 -1.002406 1.756597 3 9 0 -6.955651 -0.902762 -1.472373 4 8 0 -0.769953 0.268949 -1.209486 5 7 0 -2.130619 1.985610 0.760067 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849553 2.695016 -0.354477 8 7 0 -3.718484 3.485798 0.630264 9 7 0 8.607269 0.942449 -1.740271 10 6 0 -1.496286 -0.218682 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794985 0.471494 17 6 0 -3.418634 -0.215437 -1.772593 18 6 0 2.653127 -0.967867 1.079331 19 6 0 -5.274815 -0.964053 0.165432 20 6 0 -4.753959 -0.374368 -2.131857 21 6 0 -3.251884 2.459108 1.323200 22 6 0 2.408397 -1.239984 2.402976 23 6 0 -5.662020 -0.746225 -1.150355 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830402 3.583200 -0.386461 26 6 0 5.137019 -0.648869 1.222023 27 6 0 3.977536 -0.103085 -0.828210 28 6 0 6.339014 -0.258813 0.653338 29 6 0 5.174327 0.288147 -1.408384 30 6 0 6.362762 0.213456 -0.667794 31 6 0 7.599856 0.615099 -1.259172 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322354 1.061074 1.186853 34 1 0 -1.753684 0.384205 1.997446 35 1 0 -0.131601 -2.137466 -1.653281 36 1 0 -1.793621 -2.675191 -1.333735 37 1 0 -0.427013 -3.514974 -0.574563 38 1 0 -0.980845 1.219557 -1.284094 39 1 0 -2.686655 0.069166 -2.520300 40 1 0 -5.989028 -1.252767 0.927831 41 1 0 -5.091591 -0.214704 -3.150117 42 1 0 -3.676764 2.036309 2.222531 43 1 0 3.091390 -1.215990 3.240745 44 1 0 -2.896495 4.326360 -1.168939 45 1 0 5.135846 -1.027342 2.239271 46 1 0 3.050999 -0.047922 -1.389650 47 1 0 7.261727 -0.321997 1.221118 48 1 0 5.196961 0.653348 -2.430193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814237 7 N 5.872960 4.588789 6.345544 2.789692 1.350728 8 N 7.093368 4.630050 5.844638 4.735676 2.188316 9 N 9.346144 12.809370 15.674216 9.416350 11.074390 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251129 9.942034 4.299520 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881790 3.502218 5.730208 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042684 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618535 11.076302 5.078465 6.592799 25 C 7.018093 5.114138 6.190375 3.988368 2.087227 26 C 4.704354 8.721707 12.391807 6.453444 7.744187 27 C 4.966229 8.020047 10.981302 4.777283 6.647918 28 C 6.078595 9.989121 13.478925 7.367907 8.762619 29 C 6.285157 9.380324 12.188467 5.947638 7.806779 30 C 6.760331 10.287818 13.389302 7.153470 8.792999 31 C 8.185126 11.673831 14.635988 8.377112 10.031838 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247187 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384073 3.356400 2.058563 35 H 4.398902 4.967610 6.937210 2.528889 5.178811 36 H 4.822859 3.933494 5.459604 3.119501 5.120609 37 H 3.893303 4.644337 7.088923 3.852117 5.911001 38 H 5.147890 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076403 5.748178 4.832375 2.128835 43 H 2.450049 6.819388 11.102009 6.076147 6.608583 44 H 7.960989 6.115244 6.626653 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960802 8.004214 46 H 4.891119 7.384435 10.043437 3.838299 5.967051 47 H 6.783149 10.857416 14.481921 8.412190 9.682654 48 H 7.108836 9.847564 12.289218 6.102619 8.102229 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692851 12.806727 0.000000 10 C 3.188371 2.945577 4.382088 10.300607 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368401 1.549739 13 C 4.629671 3.311498 4.123610 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069063 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289139 12.852689 2.570415 17 C 5.439415 3.597750 4.422982 12.081560 2.544528 18 C 1.375641 5.978850 7.786798 6.859393 4.379810 19 C 6.830556 5.038999 4.737026 14.141383 3.860864 20 C 6.781786 4.584296 4.858230 13.431671 3.839634 21 C 6.057989 2.199269 1.323619 12.341986 3.506263 22 C 2.314645 6.420118 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985775 14.380968 4.327050 24 C 2.448461 6.701742 8.668232 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816374 4.038949 26 C 3.734122 7.904373 9.791097 4.832196 6.778504 27 C 2.826804 6.481416 8.616028 4.833160 5.522534 28 C 4.869353 8.763186 10.732004 3.509612 7.872062 29 C 4.210899 7.499242 9.667634 3.510463 6.815530 30 C 5.062683 8.584779 10.678234 2.592191 7.890978 31 C 6.457319 9.717812 11.828597 1.163398 9.206842 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988707 2.716211 4.209843 9.397888 2.164734 34 H 4.010817 3.298573 3.917844 11.028668 2.202753 35 H 2.762647 5.290665 7.049923 9.266137 2.817750 36 H 4.039089 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141289 3.496985 38 H 3.749036 1.948286 4.036741 9.602959 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575112 5.862129 5.262881 14.999655 4.724600 41 H 7.517906 5.176184 5.465384 13.819749 4.711254 42 H 6.393842 3.227006 2.153618 12.953680 3.906305 43 H 3.358371 7.254964 8.677315 7.739141 5.765307 44 H 7.140348 2.102550 2.149266 12.004744 4.873283 45 H 4.093166 8.329423 10.067596 5.636276 7.080754 46 H 2.450287 5.710578 7.898932 5.654725 4.728212 47 H 5.836451 9.726269 11.636728 3.489861 8.858521 48 H 4.844868 7.624328 9.842476 3.491385 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515806 6.979309 5.317811 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582114 4.722029 27 C 5.198003 5.745966 6.965659 5.365462 4.114059 28 C 7.343012 7.795166 9.378954 7.654601 5.969861 29 C 6.559490 7.017141 8.230600 6.631989 5.499620 30 C 7.520443 7.949040 9.357853 7.679193 6.297676 31 C 8.893681 9.271028 10.651390 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339487 6.861268 8.568465 6.881848 4.849367 46 H 4.542865 5.128344 6.104223 4.615543 3.705920 47 H 8.284969 8.708892 10.371854 8.626561 6.868451 48 H 7.024475 7.442796 8.469453 6.967840 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094500 6.831748 4.141342 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595901 4.086199 7.275290 5.192038 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447742 27 C 8.047287 7.457064 2.478027 9.345297 8.832446 28 C 10.288507 10.054786 3.777563 11.645447 11.437863 29 C 9.363065 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852930 4.267242 11.726636 11.228113 31 C 11.747815 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603006 5.447138 5.719568 34 H 2.910734 4.164711 4.700109 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970287 36 H 3.372660 2.980545 5.339608 4.158630 3.833326 37 H 4.559700 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593257 7.099261 3.973361 5.092387 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476806 4.611393 7.992613 5.951926 5.145311 45 H 9.243343 9.483321 2.740966 10.615399 10.832423 46 H 7.267106 6.483121 2.664670 8.519199 7.846962 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689693 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848508 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229294 7.992561 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163919 27 C 7.966047 3.767664 9.666356 1.403456 7.754473 28 C 9.991052 4.412899 12.145603 2.424964 9.996021 29 C 9.120069 4.950962 10.888660 2.425607 8.716501 30 C 10.072160 5.213359 12.072665 2.799705 9.795335 31 C 11.306161 6.618452 13.332007 4.228497 10.879408 32 H 4.796135 4.234465 4.852519 5.688891 5.923527 33 H 3.248882 3.772376 6.102532 4.616807 3.889311 34 H 2.646589 4.486130 5.144085 5.965873 4.132300 35 H 6.302706 4.869320 5.724860 4.861527 6.450921 36 H 5.962118 5.803428 4.326551 6.374323 6.414023 37 H 6.875395 4.699028 5.950026 5.372814 7.496382 38 H 3.673157 5.579497 5.078935 5.530392 3.132636 39 H 4.561118 7.205003 3.375561 7.307941 4.113680 40 H 4.628854 8.526017 2.163879 9.961496 5.923754 41 H 5.526696 9.388176 2.146381 9.745327 5.212950 42 H 1.080777 6.913454 4.802093 8.234467 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478481 5.777507 8.573181 1.081169 45 H 9.129542 2.740620 11.320888 2.164256 9.571451 46 H 7.305551 4.027153 8.744231 2.147713 6.984433 47 H 10.875706 5.078810 13.146372 3.409895 10.940107 48 H 9.419751 5.892395 11.023351 3.410798 8.786321 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721005 4.889253 6.811796 6.127493 6.989202 34 H 7.010728 6.408484 8.228722 7.720508 8.544551 35 H 6.183983 4.658804 7.121705 5.839216 6.976731 36 H 7.659742 6.338575 8.713615 7.572268 8.678384 37 H 6.511584 5.577219 7.608511 6.821583 7.746672 38 H 6.870218 5.151966 7.714892 6.226485 7.437784 39 H 8.702323 6.877810 9.572995 7.942251 9.238211 40 H 11.146307 10.185178 12.371092 11.508815 12.540436 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267900 8.513068 10.394506 9.725299 10.605134 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747151 8.184643 10.470871 9.027883 10.144011 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303213 3.305283 0.000000 34 H 9.906947 2.580051 1.778741 0.000000 35 H 8.216287 3.061735 4.281753 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053001 2.485091 4.904463 4.855809 1.774381 38 H 8.602001 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485577 40 H 13.889913 4.520848 6.126349 4.664964 6.461756 41 H 12.858347 5.800981 6.571342 6.164229 5.526214 42 H 11.887147 4.723769 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251776 5.931970 44 H 11.133508 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843944 5.938099 7.036802 6.643067 46 H 4.598775 5.559544 4.387225 5.894415 3.816365 47 H 2.672886 8.958307 7.709238 9.076291 8.137531 48 H 2.673323 8.039368 6.611513 8.245477 6.065131 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736812 2.502194 4.302630 42 H 6.196086 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556611 8.259967 9.370427 44 H 7.089795 8.242460 3.651739 4.471454 6.714675 45 H 7.968645 6.712032 7.407872 9.222113 11.204175 46 H 5.511444 4.978090 4.227696 5.849166 9.409807 47 H 9.698667 8.516824 8.751713 10.635860 13.286643 48 H 7.819823 7.242054 6.308679 7.905744 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418927 4.165960 9.274574 0.000000 45 H 11.589062 9.329970 2.284369 10.237018 0.000000 46 H 8.332397 7.915470 4.775623 7.386185 4.298246 47 H 13.104339 11.234547 4.719092 11.424057 2.460389 48 H 10.350175 10.114516 6.331460 8.976960 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214647238 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671774345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 619. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 619. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1441 407. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000968 -0.000001511 -0.000001191 2 9 0.000000659 -0.000000948 0.000000798 3 9 -0.000000571 0.000000914 0.000002157 4 8 -0.000000439 0.000000695 0.000000454 5 7 0.000000414 -0.000000437 0.000001859 6 7 0.000000146 -0.000000179 -0.000001125 7 7 -0.000000136 0.000000200 0.000002322 8 7 0.000000286 -0.000000205 0.000003315 9 7 -0.000000615 0.000000849 -0.000002719 10 6 -0.000000038 0.000000074 0.000000485 11 6 0.000000110 -0.000000155 -0.000000521 12 6 0.000000403 -0.000000545 0.000000988 13 6 -0.000000171 0.000000292 0.000000916 14 6 -0.000000365 0.000000488 -0.000001092 15 6 0.000000301 -0.000000548 -0.000000955 16 6 0.000000190 -0.000000229 0.000001126 17 6 -0.000000681 0.000001032 0.000001183 18 6 0.000000427 -0.000000661 -0.000001512 19 6 0.000000047 -0.000000030 0.000001480 20 6 -0.000000822 0.000001248 0.000001621 21 6 0.000000597 -0.000000751 0.000002636 22 6 0.000000929 -0.000001381 -0.000001646 23 6 -0.000000403 0.000000725 0.000001737 24 6 0.000000142 -0.000000357 -0.000001799 25 6 -0.000000095 0.000000212 0.000003130 26 6 0.000000470 -0.000000781 -0.000002305 27 6 -0.000000298 0.000000400 -0.000001526 28 6 0.000000263 -0.000000485 -0.000002520 29 6 -0.000000553 0.000000703 -0.000001769 30 6 -0.000000248 0.000000260 -0.000002250 31 6 -0.000000459 0.000000578 -0.000002516 32 1 0.000000382 -0.000000590 -0.000000523 33 1 0.000000476 -0.000000688 0.000000743 34 1 0.000000771 -0.000001125 0.000000917 35 1 -0.000000642 0.000000921 -0.000001131 36 1 -0.000000543 0.000000760 -0.000000800 37 1 -0.000000259 0.000000314 -0.000001787 38 1 -0.000000460 0.000000708 0.000001090 39 1 -0.000000940 0.000001443 0.000001079 40 1 0.000000343 -0.000000447 0.000001598 41 1 -0.000001185 0.000001828 0.000001846 42 1 0.000000852 -0.000001226 0.000002615 43 1 0.000001219 -0.000001877 -0.000001833 44 1 -0.000000373 0.000000672 0.000003573 45 1 0.000000846 -0.000001357 -0.000002495 46 1 -0.000000509 0.000000729 -0.000001154 47 1 0.000000465 -0.000000814 -0.000002918 48 1 -0.000000901 0.000001286 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001209 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 0.000000018 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 36 DE= -3.68D-11 DEPred=-2.62D-11 R= 1.41D+00 Trust test= 1.41D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00268 0.00358 0.00376 0.00593 Eigenvalues --- 0.00744 0.01017 0.01232 0.01428 0.01516 Eigenvalues --- 0.01816 0.01882 0.01902 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02171 Eigenvalues --- 0.02182 0.02197 0.02204 0.02210 0.02223 Eigenvalues --- 0.02244 0.02246 0.02255 0.02269 0.02284 Eigenvalues --- 0.02435 0.02488 0.02513 0.02786 0.04041 Eigenvalues --- 0.04855 0.05124 0.05210 0.05608 0.05642 Eigenvalues --- 0.05687 0.05768 0.06084 0.06661 0.06739 Eigenvalues --- 0.07816 0.08053 0.08466 0.09168 0.12707 Eigenvalues --- 0.14372 0.15306 0.15751 0.15941 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16043 0.16102 0.16209 0.16441 0.17073 Eigenvalues --- 0.17342 0.19525 0.20550 0.21725 0.22174 Eigenvalues --- 0.22607 0.22764 0.23267 0.23911 0.23989 Eigenvalues --- 0.24540 0.24647 0.24869 0.24985 0.25002 Eigenvalues --- 0.25270 0.25423 0.25869 0.26460 0.27650 Eigenvalues --- 0.27901 0.28778 0.29737 0.31343 0.32076 Eigenvalues --- 0.32673 0.33685 0.34201 0.34426 0.34453 Eigenvalues --- 0.34509 0.34619 0.34896 0.35095 0.35343 Eigenvalues --- 0.35361 0.35384 0.35452 0.35518 0.35523 Eigenvalues --- 0.35590 0.35893 0.35923 0.36010 0.36434 Eigenvalues --- 0.36851 0.40996 0.41580 0.42316 0.42776 Eigenvalues --- 0.42958 0.44665 0.44737 0.45223 0.45979 Eigenvalues --- 0.46475 0.46540 0.47156 0.47447 0.47596 Eigenvalues --- 0.48866 0.49165 0.49542 0.49969 0.52119 Eigenvalues --- 0.52645 0.53792 0.55148 0.56360 0.60476 Eigenvalues --- 0.64816 0.66395 1.26015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.49974102D-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= 1.57575468D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34439 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 -0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00740 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00003 0.00003 -2.96452 D90 0.17930 0.00000 0.00000 0.00003 0.00003 0.17933 D91 0.19231 0.00000 0.00000 0.00003 0.00003 0.19234 D92 -2.94702 0.00000 0.00000 0.00003 0.00003 -2.94699 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-4.345644D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626067 2 9 0 -3.561106 -1.002396 1.756603 3 9 0 -6.955655 -0.902761 -1.472359 4 8 0 -0.769954 0.268935 -1.209494 5 7 0 -2.130609 1.985611 0.760052 6 7 0 1.554259 -1.071638 0.258289 7 7 0 -1.849542 2.695011 -0.354497 8 7 0 -3.718467 3.485806 0.630243 9 7 0 8.607261 0.942478 -1.740260 10 6 0 -1.496285 -0.218688 -0.105506 11 6 0 -0.874466 -1.586282 0.302047 12 6 0 -1.374057 0.792763 1.062277 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538976 -0.892600 15 6 0 0.487234 -1.411449 0.912909 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418637 -0.215447 -1.772591 18 6 0 2.653126 -0.967872 1.079332 19 6 0 -5.274816 -0.964048 0.165442 20 6 0 -4.753964 -0.374376 -2.131851 21 6 0 -3.251871 2.459118 1.323184 22 6 0 2.408397 -1.239994 2.402976 23 6 0 -5.662023 -0.746226 -1.150345 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830386 3.583199 -0.386484 26 6 0 5.137021 -0.648906 1.222012 27 6 0 3.977525 -0.103043 -0.828193 28 6 0 6.339015 -0.258842 0.653330 29 6 0 5.174315 0.288197 -1.408365 30 6 0 6.362756 0.213471 -0.667787 31 6 0 7.599849 0.615122 -1.259162 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322347 1.061071 1.186841 34 1 0 -1.753679 0.384212 1.997439 35 1 0 -0.131605 -2.137482 -1.653275 36 1 0 -1.793626 -2.675201 -1.333726 37 1 0 -0.427020 -3.514984 -0.574551 38 1 0 -0.980842 1.219544 -1.284105 39 1 0 -2.686659 0.069150 -2.520302 40 1 0 -5.989028 -1.252755 0.927844 41 1 0 -5.091598 -0.214718 -3.150112 42 1 0 -3.676753 2.036326 2.222518 43 1 0 3.091391 -1.215999 3.240744 44 1 0 -2.896477 4.326355 -1.168966 45 1 0 5.135854 -1.027415 2.239246 46 1 0 3.050984 -0.047852 -1.389624 47 1 0 7.261733 -0.322054 1.221099 48 1 0 5.196944 0.653431 -2.430161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998518 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872969 4.588791 6.345548 2.789690 1.350728 8 N 7.093378 4.630055 5.844643 4.735675 2.188317 9 N 9.346142 12.809361 15.674216 9.416344 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594296 2.913394 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393144 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251125 9.942034 4.299522 5.631085 19 C 6.550694 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881799 3.502222 5.730211 4.167885 1.341102 22 C 1.712962 6.009094 10.139893 5.042690 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592787 25 C 7.018103 5.114142 6.190380 3.988367 2.087228 26 C 4.704354 8.721706 12.391808 6.453449 7.744193 27 C 4.966228 8.020035 10.981299 4.777271 6.647879 28 C 6.078595 9.989118 13.478926 7.367910 8.762619 29 C 6.285155 9.380311 12.188464 5.947627 7.806738 30 C 6.760330 10.287810 13.389301 7.153466 8.792977 31 C 8.185125 11.673822 14.635987 8.377107 10.031813 32 H 2.798064 2.367221 6.087574 3.310515 4.052879 33 H 3.247197 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967612 6.937214 2.528888 5.178810 36 H 4.822856 3.933497 5.459607 3.119499 5.120609 37 H 3.893296 4.644338 7.088925 3.852116 5.911001 38 H 5.147897 4.565160 6.343344 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375713 42 H 5.775828 3.076407 5.748178 4.832375 2.128835 43 H 2.450050 6.819385 11.102009 6.076153 6.608587 44 H 7.960998 6.115249 6.626660 4.581091 3.128377 45 H 4.437414 8.710377 12.648958 6.960812 8.004237 46 H 4.891117 7.384418 10.043433 3.838277 5.966991 47 H 6.783150 10.857415 14.481922 8.412197 9.682663 48 H 7.108834 9.847548 12.289215 6.102601 8.102172 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692821 12.806692 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563345 2.419066 3.596581 10.368382 1.549739 13 C 4.629669 3.311500 4.123613 11.727958 1.531760 14 C 3.005468 5.364706 6.864314 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148117 4.289143 12.852682 2.570415 17 C 5.439415 3.597752 4.422984 12.081559 2.544528 18 C 1.375640 5.978845 7.786792 6.859392 4.379809 19 C 6.830554 5.039003 4.737031 14.141379 3.860864 20 C 6.781786 4.584299 4.858233 13.431671 3.839634 21 C 6.057980 2.199269 1.323620 12.341956 3.506263 22 C 2.314645 6.420121 7.938150 7.768880 4.752062 23 C 7.359679 5.197162 4.985780 14.380966 4.327050 24 C 2.448461 6.701729 8.668218 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816339 4.038950 26 C 3.734119 7.904379 9.791103 4.832196 6.778506 27 C 2.826807 6.481373 8.615983 4.833160 5.522522 28 C 4.869351 8.763185 10.732002 3.509612 7.872063 29 C 4.210901 7.499197 9.667585 3.510463 6.815518 30 C 5.062683 8.584755 10.678207 2.592191 7.890972 31 C 6.457319 9.717785 11.828565 1.163398 9.206835 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988697 2.716211 4.209842 9.397865 2.164734 34 H 4.010810 3.298573 3.917845 11.028650 2.202753 35 H 2.762650 5.290664 7.049923 9.266148 2.817749 36 H 4.039092 5.459047 6.746866 11.019588 2.762498 37 H 3.254079 6.374640 7.829191 10.141305 3.496985 38 H 3.749031 1.948285 4.036740 9.602945 1.929583 39 H 5.196859 3.505227 4.760682 11.354461 2.707596 40 H 7.575110 5.862132 5.262887 14.999649 4.724600 41 H 7.517907 5.176187 5.465387 13.819751 4.711254 42 H 6.393835 3.227006 2.153619 12.953652 3.906305 43 H 3.358371 7.254968 8.677318 7.739137 5.765309 44 H 7.140338 2.102550 2.149265 12.004706 4.873284 45 H 4.093161 8.329448 10.067624 5.636276 7.080760 46 H 2.450293 5.710511 7.898865 5.654725 4.728192 47 H 5.836449 9.726279 11.636740 3.489861 8.858524 48 H 4.844871 7.624263 9.842407 3.491385 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465016 4.005101 6.469060 6.135269 26 C 6.153291 6.670687 8.285595 6.582107 4.722027 27 C 5.198006 5.745936 6.965650 5.365481 4.114060 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559493 7.017111 8.230591 6.632008 5.499622 30 C 7.520444 7.949024 9.357849 7.679201 6.297676 31 C 8.893682 9.271010 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728839 39 H 3.740341 3.883478 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708384 6.236793 5.562464 43 H 4.949856 5.359205 7.150853 5.830838 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339481 6.861286 8.568470 6.881831 4.849363 46 H 4.542871 5.128298 6.104210 4.615576 3.705923 47 H 8.284967 8.708899 10.371856 8.626552 6.868450 48 H 7.024479 7.442755 8.469442 6.967868 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831742 4.141345 4.714048 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083719 25 C 4.595905 4.086202 7.275284 5.192043 4.733800 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457060 2.478026 9.345290 8.832443 28 C 10.288506 10.054788 3.777563 11.645446 11.437865 29 C 9.363056 8.615402 3.758024 10.640927 9.976631 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910732 4.164710 4.700104 4.191947 5.160253 35 H 4.557900 3.809599 4.073064 5.580081 4.970290 36 H 3.372663 2.980546 5.339609 4.158634 3.833327 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982592 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338935 4.593256 7.099256 3.973362 5.092387 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476811 4.611397 7.992607 5.951932 5.145316 45 H 9.243346 9.483325 2.740964 10.615400 10.832426 46 H 7.267092 6.483113 2.664671 8.519189 7.846957 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689681 8.684215 4.627762 10.909223 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848495 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229299 7.992547 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163926 27 C 7.966006 3.767662 9.666352 1.403456 7.754427 28 C 9.991051 4.412899 12.145604 2.424964 9.996019 29 C 9.120025 4.950959 10.888656 2.425607 8.716451 30 C 10.072137 5.213358 12.072663 2.799705 9.795308 31 C 11.306133 6.618451 13.332005 4.228497 10.879377 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772379 6.102532 4.616794 3.889311 34 H 2.646589 4.486132 5.144083 5.965864 4.132300 35 H 6.302706 4.869319 5.724863 4.861531 6.450920 36 H 5.962121 5.803427 4.326554 6.374326 6.414025 37 H 6.875397 4.699025 5.950027 5.372821 7.496382 38 H 3.673156 5.579501 5.078937 5.530387 3.132635 39 H 4.561117 7.205006 3.375561 7.307942 4.113681 40 H 4.628858 8.526014 2.163880 9.961492 5.923760 41 H 5.526696 9.388179 2.146381 9.745328 5.212954 42 H 1.080777 6.913456 4.802093 8.234455 3.148975 43 H 7.577631 1.081162 9.804316 2.946044 8.441358 44 H 3.134276 8.478484 5.777514 8.573166 1.081169 45 H 9.129567 2.740624 11.320889 2.164255 9.571478 46 H 7.305491 4.027150 8.744225 2.147713 6.984364 47 H 10.875716 5.078811 13.146374 3.409895 10.940118 48 H 9.419691 5.892391 11.023345 3.410798 8.786250 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721010 4.889215 6.811795 6.127456 6.989182 34 H 7.010732 6.408456 8.228721 7.720481 8.544536 35 H 6.183975 4.658825 7.121701 5.839237 6.976739 36 H 7.659735 6.338592 8.713612 7.572286 8.678391 37 H 6.511574 5.577248 7.608507 6.821612 7.746685 38 H 6.870224 5.151941 7.714893 6.226460 7.437772 39 H 8.702326 6.877807 9.572999 7.942248 9.238211 40 H 11.146306 10.185170 12.371090 11.508807 12.540431 41 H 11.132324 9.362306 12.046868 10.424758 11.728065 42 H 9.267906 8.513031 10.394506 9.725259 10.605112 43 H 2.929416 4.310470 4.261212 5.311816 5.293564 44 H 9.747158 8.184595 10.470869 9.027830 10.143983 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303191 3.305283 0.000000 34 H 9.906930 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855810 1.774381 38 H 8.601988 4.033102 2.562090 3.473269 3.482401 39 H 10.377900 4.302692 4.507414 4.623819 3.485580 40 H 13.889908 4.520846 6.126348 4.664962 6.461759 41 H 12.858350 5.800979 6.571343 6.164228 5.526218 42 H 11.887121 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588810 5.251779 5.931969 44 H 11.133474 6.856813 4.778917 5.183879 7.047004 45 H 4.583455 6.843938 5.938121 7.036819 6.643048 46 H 4.598775 5.559549 4.387168 5.894375 3.816404 47 H 2.672886 8.958304 7.709246 9.076297 8.137521 48 H 2.673323 8.039372 6.611463 8.245440 6.065162 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400292 0.000000 40 H 4.973877 6.189572 6.007239 4.954067 0.000000 41 H 4.497761 6.267660 4.736814 2.502194 4.302630 42 H 6.196089 7.014371 4.497941 5.229187 4.223843 43 H 6.849704 5.676356 6.556616 8.259971 9.370425 44 H 7.089796 8.242460 3.651737 4.471456 6.714682 45 H 7.968628 6.712005 7.407887 9.222118 11.204175 46 H 5.511473 4.978138 4.227653 5.849160 9.409796 47 H 9.698658 8.516812 8.751721 10.635865 13.286642 48 H 7.819849 7.242096 6.308642 7.905739 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577742 0.000000 44 H 5.418933 4.165960 9.274578 0.000000 45 H 11.589065 9.329995 2.284379 10.237045 0.000000 46 H 8.332395 7.915416 4.775616 7.386113 4.298246 47 H 13.104343 11.234557 4.719095 11.424069 2.460390 48 H 10.350175 10.114461 6.331452 8.976884 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216720849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673847992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2612. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2459 691. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001005 -0.000001510 -0.000001179 2 9 0.000000672 -0.000000950 0.000000827 3 9 -0.000000509 0.000000920 0.000002173 4 8 -0.000000421 0.000000642 0.000000559 5 7 0.000000276 -0.000000406 0.000002058 6 7 0.000000060 -0.000000177 -0.000001206 7 7 0.000000006 0.000000262 0.000002165 8 7 0.000000364 -0.000000464 0.000003529 9 7 -0.000000697 0.000000813 -0.000002685 10 6 -0.000000024 0.000000050 0.000000381 11 6 0.000000052 -0.000000139 -0.000000524 12 6 0.000000442 -0.000000661 0.000001010 13 6 -0.000000194 0.000000296 0.000000943 14 6 -0.000000352 0.000000500 -0.000001124 15 6 0.000000374 -0.000000521 -0.000000949 16 6 0.000000132 -0.000000212 0.000000986 17 6 -0.000000623 0.000001026 0.000001251 18 6 0.000000358 -0.000000687 -0.000001583 19 6 0.000000154 -0.000000035 0.000001554 20 6 -0.000000772 0.000001272 0.000001601 21 6 0.000000411 -0.000000618 0.000002616 22 6 0.000000894 -0.000001387 -0.000001534 23 6 -0.000000559 0.000000694 0.000001741 24 6 0.000000245 -0.000000335 -0.000001753 25 6 -0.000000145 0.000000280 0.000003065 26 6 0.000000413 -0.000000781 -0.000002268 27 6 -0.000000318 0.000000374 -0.000001551 28 6 0.000000239 -0.000000508 -0.000002370 29 6 -0.000000638 0.000000690 -0.000001871 30 6 -0.000000333 0.000000244 -0.000002249 31 6 -0.000000190 0.000000663 -0.000002627 32 1 0.000000400 -0.000000589 -0.000000533 33 1 0.000000493 -0.000000678 0.000000746 34 1 0.000000783 -0.000001088 0.000000906 35 1 -0.000000656 0.000000905 -0.000001121 36 1 -0.000000523 0.000000764 -0.000000790 37 1 -0.000000263 0.000000318 -0.000001781 38 1 -0.000000493 0.000000731 0.000001063 39 1 -0.000000958 0.000001449 0.000001073 40 1 0.000000326 -0.000000449 0.000001574 41 1 -0.000001194 0.000001834 0.000001822 42 1 0.000000943 -0.000001196 0.000002503 43 1 0.000001209 -0.000001889 -0.000001810 44 1 -0.000000352 0.000000688 0.000003545 45 1 0.000000854 -0.000001306 -0.000002513 46 1 -0.000000513 0.000000695 -0.000001164 47 1 0.000000501 -0.000000781 -0.000002902 48 1 -0.000000878 0.000001258 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000046 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 37 DE= 3.68D-11 DEPred=-4.35D-12 R=-8.48D+00 Trust test=-8.48D+00 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00132 0.00248 0.00363 0.00385 0.00599 Eigenvalues --- 0.00739 0.01022 0.01305 0.01434 0.01516 Eigenvalues --- 0.01814 0.01883 0.01910 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02173 Eigenvalues --- 0.02182 0.02197 0.02203 0.02211 0.02223 Eigenvalues --- 0.02244 0.02247 0.02254 0.02269 0.02289 Eigenvalues --- 0.02435 0.02488 0.02514 0.02786 0.04045 Eigenvalues --- 0.04857 0.05128 0.05219 0.05623 0.05643 Eigenvalues --- 0.05686 0.05776 0.06109 0.06675 0.06740 Eigenvalues --- 0.07835 0.08065 0.08477 0.09167 0.12702 Eigenvalues --- 0.14445 0.15382 0.15716 0.15943 0.15991 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16008 Eigenvalues --- 0.16040 0.16100 0.16207 0.16443 0.17079 Eigenvalues --- 0.17401 0.19506 0.20542 0.21827 0.22179 Eigenvalues --- 0.22629 0.22778 0.23270 0.23913 0.24002 Eigenvalues --- 0.24571 0.24639 0.24880 0.24979 0.25000 Eigenvalues --- 0.25268 0.25430 0.25873 0.26506 0.27614 Eigenvalues --- 0.27923 0.28807 0.29754 0.31361 0.32131 Eigenvalues --- 0.32690 0.33771 0.34201 0.34425 0.34453 Eigenvalues --- 0.34497 0.34620 0.34897 0.35082 0.35343 Eigenvalues --- 0.35357 0.35387 0.35453 0.35521 0.35525 Eigenvalues --- 0.35590 0.35893 0.35921 0.36025 0.36440 Eigenvalues --- 0.36850 0.41188 0.41627 0.42321 0.42757 Eigenvalues --- 0.42829 0.44673 0.44806 0.45263 0.46110 Eigenvalues --- 0.46527 0.46630 0.47201 0.47451 0.47595 Eigenvalues --- 0.49018 0.49225 0.49561 0.49949 0.52136 Eigenvalues --- 0.52646 0.53818 0.55157 0.56347 0.60562 Eigenvalues --- 0.64795 0.66435 1.26097 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.42609613D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25655 0.74345 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 -0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 -0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.649679D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561108 -1.002403 1.756598 3 9 0 -6.955652 -0.902761 -1.472369 4 8 0 -0.769953 0.268945 -1.209488 5 7 0 -2.130616 1.985610 0.760064 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849550 2.695014 -0.354482 8 7 0 -3.718479 3.485800 0.630259 9 7 0 8.607267 0.942457 -1.740268 10 6 0 -1.496285 -0.218684 -0.105504 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374062 0.792762 1.062284 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802687 -2.538968 -0.892606 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794984 0.471496 17 6 0 -3.418635 -0.215439 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964052 0.165435 20 6 0 -4.753961 -0.374370 -2.131855 21 6 0 -3.251880 2.459110 1.323196 22 6 0 2.408397 -1.239986 2.402976 23 6 0 -5.662021 -0.746225 -1.150352 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830398 3.583199 -0.386467 26 6 0 5.137019 -0.648879 1.222020 27 6 0 3.977533 -0.103074 -0.828205 28 6 0 6.339014 -0.258821 0.653336 29 6 0 5.174324 0.288160 -1.408379 30 6 0 6.362760 0.213460 -0.667792 31 6 0 7.599854 0.615105 -1.259169 32 1 0 -1.534431 -2.011544 1.065255 33 1 0 -0.322352 1.061073 1.186850 34 1 0 -1.753683 0.384206 1.997444 35 1 0 -0.131602 -2.137471 -1.653279 36 1 0 -1.793623 -2.675193 -1.333733 37 1 0 -0.427015 -3.514977 -0.574560 38 1 0 -0.980844 1.219554 -1.284097 39 1 0 -2.686656 0.069163 -2.520300 40 1 0 -5.989028 -1.252764 0.927834 41 1 0 -5.091593 -0.214707 -3.150116 42 1 0 -3.676761 2.036313 2.222528 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896490 4.326358 -1.168947 45 1 0 5.135848 -1.027361 2.239264 46 1 0 3.050995 -0.047904 -1.389644 47 1 0 7.261729 -0.322011 1.221114 48 1 0 5.196957 0.653369 -2.430185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685753 3.058348 4.814235 7 N 5.872962 4.588790 6.345545 2.789691 1.350728 8 N 7.093370 4.630051 5.844639 4.735676 2.188317 9 N 9.346143 12.809368 15.674216 9.416348 11.074383 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594289 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251128 9.942034 4.299520 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881792 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042685 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076302 5.078464 6.592796 25 C 7.018095 5.114139 6.190376 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453445 7.744189 27 C 4.966229 8.020044 10.981301 4.777280 6.647908 28 C 6.078595 9.989120 13.478925 7.367908 8.762619 29 C 6.285157 9.380320 12.188466 5.947635 7.806768 30 C 6.760331 10.287815 13.389302 7.153469 8.792993 31 C 8.185126 11.673828 14.635988 8.377110 10.031831 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247189 3.882279 7.411394 2.563249 2.075267 34 H 3.287758 2.290738 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937211 2.528889 5.178810 36 H 4.822858 3.933494 5.459605 3.119501 5.120609 37 H 3.893301 4.644337 7.088924 3.852117 5.911001 38 H 5.147892 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775821 3.076405 5.748178 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076148 6.608583 44 H 7.960991 6.115245 6.626654 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960804 8.004219 46 H 4.891118 7.384430 10.043436 3.838293 5.967036 47 H 6.783149 10.857415 14.481921 8.412192 9.682656 48 H 7.108835 9.847560 12.289217 6.102614 8.102214 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692843 12.806718 0.000000 10 C 3.188371 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563351 2.419066 3.596581 10.368396 1.549739 13 C 4.629671 3.311498 4.123611 11.727962 1.531760 14 C 3.005466 5.364707 6.864313 10.069066 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148115 4.289140 12.852687 2.570415 17 C 5.439416 3.597750 4.422982 12.081560 2.544528 18 C 1.375640 5.978849 7.786796 6.859393 4.379810 19 C 6.830555 5.039000 4.737027 14.141382 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057986 2.199269 1.323619 12.341978 3.506263 22 C 2.314644 6.420118 7.938148 7.768882 4.752060 23 C 7.359679 5.197160 4.985776 14.380967 4.327050 24 C 2.448461 6.701739 8.668228 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816365 4.038949 26 C 3.734121 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481405 8.616016 4.833160 5.522531 28 C 4.869352 8.763186 10.732003 3.509612 7.872062 29 C 4.210900 7.499230 9.667621 3.510463 6.815527 30 C 5.062683 8.584773 10.678227 2.592191 7.890977 31 C 6.457319 9.717805 11.828588 1.163398 9.206840 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988705 2.716211 4.209843 9.397882 2.164734 34 H 4.010815 3.298573 3.917844 11.028664 2.202753 35 H 2.762648 5.290665 7.049923 9.266140 2.817750 36 H 4.039090 5.459047 6.746864 11.019581 2.762498 37 H 3.254075 6.374640 7.829189 10.141294 3.496985 38 H 3.749035 1.948286 4.036740 9.602956 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575112 5.862130 5.262882 14.999653 4.724600 41 H 7.517906 5.176185 5.465384 13.819749 4.711254 42 H 6.393840 3.227006 2.153619 12.953672 3.906305 43 H 3.358371 7.254965 8.677315 7.739140 5.765307 44 H 7.140345 2.102550 2.149265 12.004734 4.873283 45 H 4.093165 8.329429 10.067603 5.636276 7.080755 46 H 2.450289 5.710561 7.898915 5.654725 4.728207 47 H 5.836451 9.726271 11.636731 3.489862 8.858521 48 H 4.844869 7.624311 9.842458 3.491386 7.138915 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515803 6.979308 5.317812 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670684 8.285594 6.582112 4.722028 27 C 5.198004 5.745958 6.965656 5.365467 4.114059 28 C 7.343012 7.795165 9.378954 7.654600 5.969860 29 C 6.559490 7.017133 8.230597 6.631994 5.499621 30 C 7.520443 7.949036 9.357852 7.679195 6.297676 31 C 8.893681 9.271023 10.651389 8.982497 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619857 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359202 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978975 45 H 6.339485 6.861272 8.568466 6.881844 4.849366 46 H 4.542867 5.128333 6.104220 4.615551 3.705920 47 H 8.284969 8.708893 10.371854 8.626559 6.868451 48 H 7.024476 7.442785 8.469450 6.967847 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094500 6.831747 4.141342 4.714047 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228710 9.083719 25 C 4.595902 4.086199 7.275289 5.192039 4.733796 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047284 7.457063 2.478026 9.345296 8.832445 28 C 10.288507 10.054786 3.777563 11.645447 11.437864 29 C 9.363062 8.615405 3.758024 10.640932 9.976633 30 C 10.408469 9.852930 4.267242 11.726635 11.228113 31 C 11.747814 11.061669 5.696008 13.049151 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910733 4.164711 4.700107 4.191949 5.160254 35 H 4.557899 3.809597 4.073063 5.580079 4.970288 36 H 3.372661 2.980546 5.339608 4.158631 3.833326 37 H 4.559700 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593256 7.099260 3.973361 5.092387 43 H 7.563116 8.277383 2.219313 8.917084 9.545820 44 H 5.476807 4.611393 7.992611 5.951927 5.145311 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267102 6.483119 2.664670 8.519197 7.846961 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689690 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848504 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229295 7.992557 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163921 27 C 7.966036 3.767664 9.666355 1.403456 7.754461 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120057 4.950961 10.888659 2.425607 8.716488 30 C 10.072154 5.213359 12.072664 2.799705 9.795327 31 C 11.306153 6.618452 13.332006 4.228497 10.879400 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616803 3.889311 34 H 2.646589 4.486130 5.144084 5.965871 4.132300 35 H 6.302706 4.869320 5.724861 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875395 4.699027 5.950026 5.372816 7.496382 38 H 3.673157 5.579498 5.078936 5.530391 3.132636 39 H 4.561117 7.205004 3.375561 7.307941 4.113680 40 H 4.628855 8.526016 2.163879 9.961495 5.923755 41 H 5.526695 9.388177 2.146381 9.745327 5.212951 42 H 1.080777 6.913454 4.802093 8.234463 3.148975 43 H 7.577628 1.081162 9.804316 2.946045 8.441354 44 H 3.134276 8.478481 5.777508 8.573177 1.081169 45 H 9.129548 2.740621 11.320888 2.164256 9.571458 46 H 7.305536 4.027152 8.744230 2.147713 6.984415 47 H 10.875708 5.078810 13.146372 3.409895 10.940110 48 H 9.419735 5.892394 11.023349 3.410798 8.786302 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721006 4.889243 6.811795 6.127483 6.989196 34 H 7.010729 6.408476 8.228721 7.720501 8.544547 35 H 6.183981 4.658809 7.121704 5.839222 6.976733 36 H 7.659740 6.338580 8.713615 7.572273 8.678386 37 H 6.511581 5.577226 7.608510 6.821591 7.746675 38 H 6.870220 5.151959 7.714892 6.226479 7.437781 39 H 8.702324 6.877809 9.572996 7.942250 9.238211 40 H 11.146307 10.185175 12.371091 11.508813 12.540435 41 H 11.132322 9.362306 12.046866 10.424758 11.728063 42 H 9.267902 8.513059 10.394506 9.725288 10.605128 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747152 8.184630 10.470870 9.027869 10.144004 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303207 3.305283 0.000000 34 H 9.906942 2.580052 1.778741 0.000000 35 H 8.216290 3.061735 4.281752 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053005 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623819 3.485578 40 H 13.889912 4.520848 6.126349 4.664964 6.461756 41 H 12.858348 5.800980 6.571343 6.164229 5.526215 42 H 11.887140 4.723770 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588806 5.251777 5.931970 44 H 11.133499 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938104 7.036806 6.643062 46 H 4.598775 5.559545 4.387211 5.894405 3.816375 47 H 2.672886 8.958306 7.709240 9.076292 8.137528 48 H 2.673323 8.039369 6.611500 8.245468 6.065139 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973874 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223842 43 H 6.849705 5.676359 6.556612 8.259968 9.370427 44 H 7.089795 8.242459 3.651738 4.471454 6.714676 45 H 7.968640 6.712026 7.407876 9.222114 11.204175 46 H 5.511451 4.978103 4.227685 5.849165 9.409804 47 H 9.698665 8.516822 8.751715 10.635862 13.286643 48 H 7.819830 7.242065 6.308669 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418928 4.165960 9.274574 0.000000 45 H 11.589063 9.329977 2.284372 10.237024 0.000000 46 H 8.332396 7.915456 4.775621 7.386167 4.298246 47 H 13.104340 11.234549 4.719093 11.424060 2.460390 48 H 10.350175 10.114501 6.331458 8.976940 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215422350 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672549446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2305 1792. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000983 -0.000001486 -0.000001180 2 9 0.000000666 -0.000000950 0.000000823 3 9 -0.000000542 0.000000917 0.000002165 4 8 -0.000000456 0.000000674 0.000000475 5 7 0.000000378 -0.000000362 0.000001860 6 7 0.000000117 -0.000000169 -0.000001170 7 7 -0.000000153 0.000000188 0.000002284 8 7 0.000000233 -0.000000276 0.000003378 9 7 -0.000000632 0.000000838 -0.000002713 10 6 -0.000000009 0.000000078 0.000000475 11 6 0.000000104 -0.000000171 -0.000000545 12 6 0.000000410 -0.000000572 0.000001008 13 6 -0.000000144 0.000000290 0.000000908 14 6 -0.000000364 0.000000498 -0.000001101 15 6 0.000000312 -0.000000551 -0.000000941 16 6 0.000000160 -0.000000230 0.000001092 17 6 -0.000000681 0.000001033 0.000001176 18 6 0.000000430 -0.000000646 -0.000001512 19 6 0.000000042 -0.000000029 0.000001468 20 6 -0.000000809 0.000001250 0.000001633 21 6 0.000000571 -0.000000763 0.000002691 22 6 0.000000911 -0.000001411 -0.000001609 23 6 -0.000000442 0.000000718 0.000001746 24 6 0.000000181 -0.000000350 -0.000001793 25 6 0.000000022 0.000000216 0.000003103 26 6 0.000000421 -0.000000781 -0.000002302 27 6 -0.000000300 0.000000380 -0.000001505 28 6 0.000000260 -0.000000482 -0.000002503 29 6 -0.000000546 0.000000704 -0.000001791 30 6 -0.000000246 0.000000269 -0.000002272 31 6 -0.000000441 0.000000587 -0.000002519 32 1 0.000000381 -0.000000593 -0.000000517 33 1 0.000000469 -0.000000682 0.000000744 34 1 0.000000775 -0.000001112 0.000000908 35 1 -0.000000649 0.000000917 -0.000001124 36 1 -0.000000538 0.000000761 -0.000000798 37 1 -0.000000259 0.000000313 -0.000001786 38 1 -0.000000457 0.000000720 0.000001081 39 1 -0.000000944 0.000001439 0.000001086 40 1 0.000000346 -0.000000447 0.000001595 41 1 -0.000001184 0.000001829 0.000001842 42 1 0.000000870 -0.000001213 0.000002584 43 1 0.000001214 -0.000001886 -0.000001835 44 1 -0.000000381 0.000000697 0.000003551 45 1 0.000000853 -0.000001353 -0.000002505 46 1 -0.000000514 0.000000729 -0.000001161 47 1 0.000000479 -0.000000812 -0.000002913 48 1 -0.000000896 0.000001283 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 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 38 DE= -2.77D-11 DEPred=-1.65D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00262 0.00359 0.00375 0.00592 Eigenvalues --- 0.00743 0.01017 0.01231 0.01425 0.01516 Eigenvalues --- 0.01815 0.01883 0.01905 0.02046 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02171 Eigenvalues --- 0.02182 0.02197 0.02204 0.02210 0.02223 Eigenvalues --- 0.02244 0.02247 0.02255 0.02269 0.02287 Eigenvalues --- 0.02433 0.02485 0.02512 0.02785 0.04043 Eigenvalues --- 0.04858 0.05128 0.05199 0.05604 0.05642 Eigenvalues --- 0.05686 0.05770 0.06080 0.06662 0.06752 Eigenvalues --- 0.07809 0.08056 0.08465 0.09165 0.12708 Eigenvalues --- 0.14317 0.15285 0.15724 0.15942 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16042 0.16100 0.16209 0.16436 0.17089 Eigenvalues --- 0.17340 0.19537 0.20557 0.21692 0.22171 Eigenvalues --- 0.22598 0.22762 0.23252 0.23914 0.23979 Eigenvalues --- 0.24544 0.24647 0.24877 0.24980 0.25001 Eigenvalues --- 0.25273 0.25428 0.25868 0.26493 0.27602 Eigenvalues --- 0.27921 0.28788 0.29752 0.31352 0.32073 Eigenvalues --- 0.32682 0.33660 0.34199 0.34420 0.34452 Eigenvalues --- 0.34492 0.34623 0.34900 0.35090 0.35343 Eigenvalues --- 0.35359 0.35388 0.35455 0.35518 0.35530 Eigenvalues --- 0.35597 0.35893 0.35923 0.36010 0.36426 Eigenvalues --- 0.36868 0.40993 0.41590 0.42316 0.42786 Eigenvalues --- 0.42947 0.44678 0.44746 0.45213 0.46032 Eigenvalues --- 0.46456 0.46538 0.47157 0.47448 0.47592 Eigenvalues --- 0.48872 0.49182 0.49528 0.49936 0.52137 Eigenvalues --- 0.52646 0.53790 0.55132 0.56391 0.60492 Eigenvalues --- 0.64681 0.66352 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-2.06285971D-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= 1.57155414D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15973 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 D64 -1.24755 0.00000 0.00000 0.00000 0.00000 -1.24754 D65 -2.23667 0.00000 0.00000 0.00000 0.00000 -2.23666 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0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96454 0.00000 0.00000 0.00002 0.00002 -2.96453 D90 0.17931 0.00000 0.00000 0.00002 0.00002 0.17932 D91 0.19232 0.00000 0.00000 0.00002 0.00002 0.19234 D92 -2.94701 0.00000 0.00000 0.00002 0.00002 -2.94700 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.133232D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626066 2 9 0 -3.561107 -1.002398 1.756601 3 9 0 -6.955654 -0.902761 -1.472363 4 8 0 -0.769954 0.268938 -1.209492 5 7 0 -2.130611 1.985611 0.760056 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849545 2.695012 -0.354492 8 7 0 -3.718471 3.485804 0.630248 9 7 0 8.607263 0.942471 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302047 12 6 0 -1.374059 0.792763 1.062279 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802689 -2.538974 -0.892602 15 6 0 0.487234 -1.411447 0.912908 16 6 0 -3.933903 -0.794981 0.471499 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964049 0.165440 20 6 0 -4.753963 -0.374374 -2.131853 21 6 0 -3.251874 2.459115 1.323188 22 6 0 2.408397 -1.239992 2.402976 23 6 0 -5.662022 -0.746226 -1.150347 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830390 3.583199 -0.386478 26 6 0 5.137021 -0.648897 1.222014 27 6 0 3.977528 -0.103053 -0.828197 28 6 0 6.339015 -0.258835 0.653332 29 6 0 5.174318 0.288185 -1.408369 30 6 0 6.362757 0.213467 -0.667788 31 6 0 7.599851 0.615116 -1.259165 32 1 0 -1.534433 -2.011544 1.065258 33 1 0 -0.322349 1.061072 1.186844 34 1 0 -1.753680 0.384210 1.997441 35 1 0 -0.131604 -2.137478 -1.653276 36 1 0 -1.793625 -2.675198 -1.333729 37 1 0 -0.427018 -3.514982 -0.574554 38 1 0 -0.980843 1.219548 -1.284103 39 1 0 -2.686658 0.069154 -2.520301 40 1 0 -5.989028 -1.252758 0.927841 41 1 0 -5.091596 -0.214715 -3.150113 42 1 0 -3.676755 2.036322 2.222521 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896482 4.326356 -1.168960 45 1 0 5.135852 -1.027397 2.239252 46 1 0 3.050988 -0.047869 -1.389630 47 1 0 7.261732 -0.322041 1.221104 48 1 0 5.196948 0.653411 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998516 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058347 4.814230 7 N 5.872967 4.588790 6.345546 2.789691 1.350727 8 N 7.093375 4.630053 5.844641 4.735676 2.188316 9 N 9.346143 12.809363 15.674216 9.416346 11.074370 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594294 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251126 9.942034 4.299521 5.631086 19 C 6.550694 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881797 3.502220 5.730210 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592790 25 C 7.018100 5.114141 6.190379 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453448 7.744192 27 C 4.966228 8.020038 10.981300 4.777274 6.647889 28 C 6.078595 9.989119 13.478926 7.367910 8.762619 29 C 6.285156 9.380314 12.188465 5.947629 7.806748 30 C 6.760330 10.287812 13.389301 7.153467 8.792983 31 C 8.185125 11.673824 14.635988 8.377108 10.031819 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563250 2.075267 34 H 3.287762 2.290737 6.384071 3.356400 2.058564 35 H 4.398900 4.967611 6.937213 2.528888 5.178810 36 H 4.822856 3.933496 5.459606 3.119500 5.120609 37 H 3.893297 4.644338 7.088924 3.852116 5.911001 38 H 5.147896 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775826 3.076406 5.748178 4.832375 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608587 44 H 7.960996 6.115247 6.626658 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960809 8.004232 46 H 4.891117 7.384422 10.043434 3.838282 5.967006 47 H 6.783150 10.857416 14.481922 8.412195 9.682661 48 H 7.108835 9.847552 12.289215 6.102606 8.102186 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692829 12.806701 0.000000 10 C 3.188369 2.945577 4.382088 10.300602 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368387 1.549739 13 C 4.629669 3.311499 4.123612 11.727959 1.531760 14 C 3.005468 5.364706 6.864314 10.069071 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148116 4.289142 12.852684 2.570415 17 C 5.439415 3.597751 4.422984 12.081559 2.544528 18 C 1.375640 5.978846 7.786793 6.859392 4.379809 19 C 6.830554 5.039001 4.737029 14.141380 3.860864 20 C 6.781786 4.584298 4.858232 13.431671 3.839634 21 C 6.057982 2.199269 1.323620 12.341964 3.506263 22 C 2.314645 6.420121 7.938150 7.768881 4.752061 23 C 7.359679 5.197161 4.985778 14.380966 4.327050 24 C 2.448461 6.701733 8.668222 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816348 4.038950 26 C 3.734120 7.904378 9.791102 4.832196 6.778505 27 C 2.826806 6.481384 8.615994 4.833160 5.522525 28 C 4.869352 8.763186 10.732003 3.509613 7.872063 29 C 4.210901 7.499208 9.667597 3.510463 6.815521 30 C 5.062683 8.584761 10.678215 2.592191 7.890974 31 C 6.457319 9.717792 11.828574 1.163398 9.206837 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988699 2.716211 4.209843 9.397871 2.164734 34 H 4.010812 3.298573 3.917845 11.028655 2.202753 35 H 2.762649 5.290664 7.049923 9.266145 2.817750 36 H 4.039092 5.459047 6.746865 11.019586 2.762498 37 H 3.254078 6.374640 7.829190 10.141301 3.496985 38 H 3.749032 1.948285 4.036740 9.602949 1.929583 39 H 5.196859 3.505227 4.760682 11.354461 2.707596 40 H 7.575110 5.862131 5.262885 14.999651 4.724600 41 H 7.517907 5.176186 5.465386 13.819751 4.711254 42 H 6.393836 3.227006 2.153619 12.953659 3.906305 43 H 3.358371 7.254968 8.677318 7.739138 5.765309 44 H 7.140341 2.102550 2.149265 12.004716 4.873283 45 H 4.093162 8.329442 10.067618 5.636276 7.080759 46 H 2.450292 5.710528 7.898882 5.654725 4.728197 47 H 5.836450 9.726277 11.636737 3.489862 8.858523 48 H 4.844871 7.624279 9.842424 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395263 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802086 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153292 6.670686 8.285594 6.582108 4.722027 27 C 5.198005 5.745943 6.965652 5.365476 4.114060 28 C 7.343011 7.795165 9.378955 7.654599 5.969860 29 C 6.559492 7.017118 8.230593 6.632003 5.499621 30 C 7.520443 7.949028 9.357850 7.679199 6.297676 31 C 8.893682 9.271015 10.651387 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645040 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708384 6.236792 5.562464 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419632 4.447749 4.797358 7.182833 6.978975 45 H 6.339482 6.861282 8.568469 6.881835 4.849364 46 H 4.542870 5.128309 6.104213 4.615568 3.705922 47 H 8.284967 8.708897 10.371856 8.626554 6.868450 48 H 7.024478 7.442765 8.469444 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094501 6.831744 4.141344 4.714048 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467783 9.228709 9.083719 25 C 4.595904 4.086201 7.275286 5.192041 4.733799 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047280 7.457061 2.478026 9.345292 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363058 8.615403 3.758024 10.640929 9.976632 30 C 10.408466 9.852930 4.267242 11.726633 11.228113 31 C 11.747811 11.061668 5.696007 13.049149 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164711 4.700105 4.191948 5.160253 35 H 4.557900 3.809598 4.073064 5.580080 4.970289 36 H 3.372663 2.980545 5.339609 4.158633 3.833327 37 H 4.559701 4.612160 4.325552 5.527747 5.568756 38 H 3.982591 2.870656 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593257 7.099257 3.973362 5.092387 43 H 7.563116 8.277385 2.219312 8.917084 9.545821 44 H 5.476809 4.611395 7.992609 5.951930 5.145315 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267096 6.483115 2.664670 8.519192 7.846958 47 H 11.230665 11.092513 4.655797 12.597286 12.474854 48 H 9.689684 8.684217 4.627762 10.909226 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848498 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229298 7.992551 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163925 27 C 7.966016 3.767662 9.666353 1.403456 7.754438 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120036 4.950959 10.888657 2.425607 8.716463 30 C 10.072143 5.213358 12.072663 2.799705 9.795315 31 C 11.306140 6.618451 13.332006 4.228497 10.879385 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772379 6.102532 4.616797 3.889311 34 H 2.646589 4.486131 5.144084 5.965866 4.132300 35 H 6.302706 4.869319 5.724863 4.861530 6.450921 36 H 5.962120 5.803427 4.326553 6.374325 6.414024 37 H 6.875396 4.699025 5.950027 5.372819 7.496382 38 H 3.673156 5.579501 5.078937 5.530388 3.132635 39 H 4.561118 7.205005 3.375561 7.307942 4.113681 40 H 4.628857 8.526015 2.163880 9.961493 5.923758 41 H 5.526696 9.388178 2.146381 9.745328 5.212953 42 H 1.080777 6.913456 4.802093 8.234458 3.148975 43 H 7.577630 1.081162 9.804316 2.946044 8.441358 44 H 3.134277 8.478484 5.777512 8.573170 1.081169 45 H 9.129561 2.740623 11.320889 2.164255 9.571472 46 H 7.305506 4.027150 8.744227 2.147713 6.984381 47 H 10.875714 5.078811 13.146373 3.409895 10.940116 48 H 9.419706 5.892392 11.023347 3.410798 8.786267 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889224 6.811795 6.127465 6.989187 34 H 7.010731 6.408463 8.228721 7.720487 8.544540 35 H 6.183977 4.658820 7.121702 5.839232 6.976737 36 H 7.659737 6.338588 8.713613 7.572282 8.678389 37 H 6.511576 5.577241 7.608508 6.821605 7.746681 38 H 6.870223 5.151947 7.714893 6.226466 7.437775 39 H 8.702325 6.877808 9.572998 7.942249 9.238211 40 H 11.146306 10.185172 12.371090 11.508809 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267905 8.513040 10.394506 9.725269 10.605117 43 H 2.929416 4.310472 4.261212 5.311818 5.293565 44 H 9.747156 8.184607 10.470870 9.027843 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303197 3.305283 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053012 2.485091 4.904462 4.855810 1.774381 38 H 8.601992 4.033102 2.562090 3.473269 3.482401 39 H 10.377900 4.302692 4.507414 4.623819 3.485579 40 H 13.889909 4.520847 6.126348 4.664963 6.461758 41 H 12.858349 5.800979 6.571343 6.164228 5.526216 42 H 11.887128 4.723771 3.643595 2.545261 6.708988 43 H 6.627848 5.173382 4.588809 5.251779 5.931969 44 H 11.133483 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843939 5.938116 7.036815 6.643053 46 H 4.598775 5.559548 4.387182 5.894385 3.816394 47 H 2.672886 8.958305 7.709245 9.076296 8.137523 48 H 2.673323 8.039371 6.611475 8.245449 6.065154 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400291 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736813 2.502194 4.302630 42 H 6.196089 7.014370 4.497941 5.229188 4.223842 43 H 6.849704 5.676357 6.556615 8.259970 9.370426 44 H 7.089796 8.242460 3.651738 4.471456 6.714679 45 H 7.968632 6.712012 7.407884 9.222117 11.204175 46 H 5.511466 4.978126 4.227663 5.849161 9.409799 47 H 9.698660 8.516815 8.751719 10.635864 13.286643 48 H 7.819843 7.242086 6.308651 7.905740 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577741 0.000000 44 H 5.418931 4.165960 9.274577 0.000000 45 H 11.589064 9.329989 2.284377 10.237039 0.000000 46 H 8.332395 7.915429 4.775617 7.386131 4.298246 47 H 13.104342 11.234554 4.719094 11.424067 2.460390 48 H 10.350175 10.114474 6.331454 8.976903 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216241366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673368486 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2027 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000999 -0.000001532 -0.000001200 2 9 0.000000667 -0.000000949 0.000000807 3 9 -0.000000541 0.000000918 0.000002163 4 8 -0.000000423 0.000000665 0.000000522 5 7 0.000000316 -0.000000466 0.000002033 6 7 0.000000049 -0.000000197 -0.000001189 7 7 -0.000000003 0.000000270 0.000002219 8 7 0.000000399 -0.000000378 0.000003466 9 7 -0.000000629 0.000000838 -0.000002715 10 6 -0.000000038 0.000000053 0.000000413 11 6 0.000000081 -0.000000146 -0.000000517 12 6 0.000000436 -0.000000640 0.000000995 13 6 -0.000000205 0.000000296 0.000000947 14 6 -0.000000357 0.000000498 -0.000001108 15 6 0.000000351 -0.000000511 -0.000000950 16 6 0.000000165 -0.000000212 0.000001025 17 6 -0.000000640 0.000001027 0.000001237 18 6 0.000000377 -0.000000694 -0.000001548 19 6 0.000000125 -0.000000032 0.000001533 20 6 -0.000000784 0.000001265 0.000001601 21 6 0.000000446 -0.000000620 0.000002583 22 6 0.000000889 -0.000001371 -0.000001542 23 6 -0.000000507 0.000000702 0.000001747 24 6 0.000000207 -0.000000345 -0.000001781 25 6 -0.000000217 0.000000257 0.000003081 26 6 0.000000516 -0.000000768 -0.000002269 27 6 -0.000000282 0.000000409 -0.000001604 28 6 0.000000266 -0.000000439 -0.000002588 29 6 -0.000000454 0.000000690 -0.000001755 30 6 -0.000000217 0.000000274 -0.000002283 31 6 -0.000000565 0.000000543 -0.000002456 32 1 0.000000394 -0.000000587 -0.000000532 33 1 0.000000492 -0.000000676 0.000000745 34 1 0.000000778 -0.000001098 0.000000905 35 1 -0.000000652 0.000000910 -0.000001124 36 1 -0.000000528 0.000000762 -0.000000793 37 1 -0.000000261 0.000000317 -0.000001785 38 1 -0.000000481 0.000000723 0.000001075 39 1 -0.000000951 0.000001448 0.000001075 40 1 0.000000333 -0.000000449 0.000001584 41 1 -0.000001192 0.000001833 0.000001827 42 1 0.000000921 -0.000001208 0.000002530 43 1 0.000001223 -0.000001879 -0.000001810 44 1 -0.000000353 0.000000674 0.000003563 45 1 0.000000840 -0.000001329 -0.000002489 46 1 -0.000000528 0.000000703 -0.000001160 47 1 0.000000448 -0.000000795 -0.000002907 48 1 -0.000000908 0.000001251 -0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000029 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 39 DE= 2.09D-11 DEPred=-1.13D-12 R=-1.85D+01 Trust test=-1.85D+01 RLast= 3.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00251 0.00361 0.00377 0.00598 Eigenvalues --- 0.00737 0.01021 0.01292 0.01431 0.01516 Eigenvalues --- 0.01814 0.01884 0.01910 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02172 Eigenvalues --- 0.02182 0.02197 0.02204 0.02211 0.02223 Eigenvalues --- 0.02244 0.02248 0.02255 0.02270 0.02295 Eigenvalues --- 0.02434 0.02488 0.02514 0.02786 0.04044 Eigenvalues --- 0.04858 0.05121 0.05213 0.05617 0.05642 Eigenvalues --- 0.05686 0.05770 0.06101 0.06671 0.06749 Eigenvalues --- 0.07824 0.08061 0.08475 0.09166 0.12704 Eigenvalues --- 0.14384 0.15358 0.15685 0.15944 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16042 0.16100 0.16213 0.16438 0.17085 Eigenvalues --- 0.17383 0.19496 0.20555 0.21799 0.22174 Eigenvalues --- 0.22625 0.22774 0.23249 0.23904 0.24006 Eigenvalues --- 0.24551 0.24639 0.24881 0.24979 0.25002 Eigenvalues --- 0.25269 0.25436 0.25872 0.26505 0.27583 Eigenvalues --- 0.27934 0.28805 0.29764 0.31371 0.32126 Eigenvalues --- 0.32693 0.33748 0.34202 0.34416 0.34453 Eigenvalues --- 0.34480 0.34622 0.34900 0.35081 0.35343 Eigenvalues --- 0.35359 0.35391 0.35456 0.35521 0.35531 Eigenvalues --- 0.35596 0.35893 0.35924 0.36020 0.36421 Eigenvalues --- 0.36857 0.40966 0.41574 0.42316 0.42786 Eigenvalues --- 0.42929 0.44682 0.44793 0.45261 0.46147 Eigenvalues --- 0.46534 0.46591 0.47230 0.47451 0.47589 Eigenvalues --- 0.48992 0.49249 0.49557 0.49908 0.52134 Eigenvalues --- 0.52630 0.53809 0.55147 0.56370 0.60549 Eigenvalues --- 0.64664 0.66393 1.26009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.84782057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40803101D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00001 0.00001 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93116 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22559 D32 -3.00741 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00001 -0.00001 -3.00153 D34 -0.84478 0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17421 0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00001 0.00001 1.23886 D40 -0.84210 -0.00000 0.00000 0.00001 0.00001 -0.84209 D41 -2.95201 0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89498 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00002 -0.00002 1.88127 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24757 D65 -2.23666 -0.00000 0.00000 -0.00003 -0.00003 -2.23669 D66 0.91769 -0.00000 0.00000 -0.00002 -0.00002 0.91767 D67 -0.15295 -0.00000 0.00000 -0.00002 -0.00002 -0.15298 D68 3.00140 -0.00000 0.00000 -0.00002 -0.00002 3.00138 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00006 -0.00006 -2.96459 D90 0.17932 -0.00000 0.00000 -0.00006 -0.00006 0.17926 D91 0.19234 -0.00000 0.00000 -0.00007 -0.00007 0.19227 D92 -2.94700 -0.00000 0.00000 -0.00007 -0.00007 -2.94707 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000054 0.000004 NO Predicted change in Energy=-1.729710D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641722 2.626065 2 9 0 -3.561114 -1.002418 1.756588 3 9 0 -6.955642 -0.902763 -1.472397 4 8 0 -0.769950 0.268972 -1.209470 5 7 0 -2.130634 1.985607 0.760093 6 7 0 1.554267 -1.071634 0.258283 7 7 0 -1.849571 2.695026 -0.354444 8 7 0 -3.718517 3.485777 0.630293 9 7 0 8.607284 0.942399 -1.740290 10 6 0 -1.496286 -0.218672 -0.105497 11 6 0 -0.874461 -1.586268 0.302040 12 6 0 -1.374072 0.792762 1.062303 13 6 0 -2.971536 -0.418613 -0.465980 14 6 0 -0.802679 -2.538948 -0.892620 15 6 0 0.487239 -1.411435 0.912903 16 6 0 -3.933904 -0.794989 0.471485 17 6 0 -3.418627 -0.215421 -1.772595 18 6 0 2.653131 -0.967858 1.079329 19 6 0 -5.274813 -0.964061 0.165416 20 6 0 -4.753950 -0.374354 -2.131866 21 6 0 -3.251909 2.459087 1.323222 22 6 0 2.408396 -1.239962 2.402976 23 6 0 -5.662013 -0.746224 -1.150371 24 6 0 3.939749 -0.572673 0.493811 25 6 0 -2.830430 3.583198 -0.386427 26 6 0 5.137016 -0.648819 1.222037 27 6 0 3.977551 -0.103147 -0.828235 28 6 0 6.339013 -0.258775 0.653349 29 6 0 5.174345 0.288072 -1.408414 30 6 0 6.362772 0.213431 -0.667805 31 6 0 7.599869 0.615061 -1.259188 32 1 0 -1.534426 -2.011543 1.065246 33 1 0 -0.322364 1.061079 1.186872 34 1 0 -1.753691 0.384194 1.997459 35 1 0 -0.131595 -2.137441 -1.653290 36 1 0 -1.793614 -2.675173 -1.333748 37 1 0 -0.427002 -3.514957 -0.574582 38 1 0 -0.980850 1.219580 -1.284073 39 1 0 -2.686646 0.069192 -2.520297 40 1 0 -5.989029 -1.252783 0.927808 41 1 0 -5.091578 -0.214684 -3.150127 42 1 0 -3.676790 2.036275 2.222547 43 1 0 3.091386 -1.215965 3.240747 44 1 0 -2.896527 4.326364 -1.168899 45 1 0 5.135837 -1.027240 2.239304 46 1 0 3.051021 -0.048022 -1.389689 47 1 0 7.261721 -0.321919 1.221143 48 1 0 5.196987 0.653224 -2.430240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549441 4.266676 6.301180 0.000000 5 N 4.998489 3.459417 6.050405 2.945756 0.000000 6 N 2.562240 5.330744 8.685753 3.058350 4.814253 7 N 5.872941 4.588783 6.345539 2.789693 1.350728 8 N 7.093349 4.630034 5.844619 4.735674 2.188317 9 N 9.346145 12.809386 15.674216 9.416358 11.074434 10 C 3.816979 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371544 2.395308 3.813932 12 C 3.594269 2.913392 6.360301 2.408375 1.444506 13 C 4.996786 2.372390 4.137678 2.423330 2.826773 14 C 3.952541 4.121673 6.393136 2.825930 4.996651 15 C 1.749683 4.155509 7.832297 2.984755 4.291446 16 C 5.232138 1.354063 3.594606 3.737409 3.326679 17 C 6.231264 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251137 9.942034 4.299515 5.631099 19 C 6.550695 2.338817 2.347631 4.868724 4.352016 20 C 7.391091 4.115507 2.358297 4.139678 4.562306 21 C 5.881771 3.502203 5.730197 4.167884 1.341102 22 C 1.712961 6.009101 10.139892 5.042671 5.805700 23 C 7.502192 3.595807 1.342267 4.996638 4.856276 24 C 3.976362 7.618545 11.076302 5.078464 6.592818 25 C 7.018074 5.114126 6.190360 3.988367 2.087228 26 C 4.704354 8.721711 12.391805 6.453435 7.744181 27 C 4.966231 8.020067 10.981304 4.777299 6.647978 28 C 6.078596 9.989127 13.478923 7.367901 8.762624 29 C 6.285159 9.380343 12.188468 5.947654 7.806841 30 C 6.760332 10.287831 13.389301 7.153475 8.793034 31 C 8.185128 11.673845 14.635987 8.377119 10.031878 32 H 2.798068 2.367224 6.087578 3.310515 4.052875 33 H 3.247166 3.882279 7.411394 2.563245 2.075267 34 H 3.287737 2.290740 6.384078 3.356399 2.058564 35 H 4.398909 4.967609 6.937201 2.528892 5.178812 36 H 4.822865 3.933489 5.459596 3.119506 5.120608 37 H 3.893317 4.644336 7.088918 3.852118 5.911001 38 H 5.147876 4.565157 6.343338 0.976575 2.467270 39 H 6.424906 4.494973 4.501902 2.330644 3.839630 40 H 6.968560 2.577660 2.611099 5.841445 5.040091 41 H 8.343923 5.199874 2.600571 4.761989 5.375713 42 H 5.775800 3.076386 5.748167 4.832372 2.128834 43 H 2.450048 6.819391 11.102008 6.076132 6.608570 44 H 7.960970 6.115232 6.626635 4.581092 3.128377 45 H 4.437414 8.710372 12.648956 6.960785 8.004181 46 H 4.891121 7.384460 10.043441 3.838331 5.967140 47 H 6.783149 10.857418 14.481917 8.412180 9.682643 48 H 7.108838 9.847589 12.289221 6.102645 8.102315 6 7 8 9 10 6 N 0.000000 7 N 5.113636 0.000000 8 N 6.979300 2.255649 0.000000 9 N 7.602346 10.692899 12.806787 0.000000 10 C 3.188377 2.945577 4.382082 10.300619 0.000000 11 C 2.483039 4.439740 5.824264 10.023410 1.556622 12 C 3.563367 2.419066 3.596580 10.368432 1.549739 13 C 4.629674 3.311495 4.123598 11.727970 1.531759 14 C 3.005458 5.364709 6.864305 10.069048 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499273 4.148109 4.289122 12.852699 2.570415 17 C 5.439415 3.597748 4.422971 12.081561 2.544528 18 C 1.375641 5.978858 7.786809 6.859393 4.379811 19 C 6.830559 5.038994 4.737006 14.141390 3.860864 20 C 6.781785 4.584293 4.858216 13.431669 3.839633 21 C 6.058004 2.199269 1.323619 12.342038 3.506258 22 C 2.314644 6.420107 7.938141 7.768884 4.752053 23 C 7.359680 5.197155 4.985757 14.380970 4.327050 24 C 2.448461 6.701762 8.668257 5.391895 5.480416 25 C 6.427183 1.323615 1.353480 11.816432 4.038946 26 C 3.734125 7.904365 9.791094 4.832195 6.778501 27 C 2.826800 6.481482 8.616098 4.833160 5.522553 28 C 4.869355 8.763190 10.732014 3.509612 7.872062 29 C 4.210896 7.499312 9.667711 3.510463 6.815548 30 C 5.062682 8.584817 10.678281 2.592191 7.890988 31 C 6.457318 9.717856 11.828651 1.163398 9.206853 32 H 3.327859 4.926118 5.931271 10.929368 2.141607 33 H 2.988726 2.716211 4.209845 9.397924 2.164734 34 H 4.010829 3.298573 3.917844 11.028697 2.202755 35 H 2.762641 5.290669 7.049917 9.266120 2.817750 36 H 4.039084 5.459048 6.746852 11.019563 2.762499 37 H 3.254062 6.374642 7.829181 10.141264 3.496985 38 H 3.749045 1.948289 4.036740 9.602982 1.929582 39 H 5.196857 3.505227 4.760675 11.354459 2.707597 40 H 7.575117 5.862123 5.262860 14.999664 4.724600 41 H 7.517903 5.176182 5.465371 13.819743 4.711254 42 H 6.393855 3.227006 2.153619 12.953729 3.906299 43 H 3.358371 7.254950 8.677305 7.739146 5.765299 44 H 7.140364 2.102550 2.149266 12.004806 4.873280 45 H 4.093173 8.329389 10.067563 5.636275 7.080743 46 H 2.450279 5.710678 7.899032 5.654725 4.728242 47 H 5.836455 9.726256 11.636721 3.489861 8.858516 48 H 4.844863 7.624426 9.842582 3.491386 7.138945 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888572 18 C 3.664766 4.395274 5.858884 4.277794 2.217103 19 C 4.446225 4.371112 2.449747 4.857952 5.827532 20 C 4.737412 4.794627 2.440110 4.672659 6.149489 21 C 4.802080 2.524082 3.400149 5.990746 5.397271 22 C 3.912928 4.498493 6.152169 4.781141 2.437327 23 C 5.073050 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515822 6.979312 5.317805 3.577567 25 C 5.569846 3.465015 4.005089 6.469055 6.135271 26 C 6.153297 6.670678 8.285591 6.582123 4.722031 27 C 5.197999 5.746012 6.965670 5.365433 4.114057 28 C 7.343015 7.795169 9.378954 7.654605 5.969863 29 C 6.559486 7.017187 8.230611 6.631961 5.499619 30 C 7.520442 7.949066 9.357858 7.679180 6.297676 31 C 8.893680 9.271057 10.651397 8.982480 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616073 34 H 2.744124 1.088832 2.862897 4.219210 3.069578 35 H 2.163089 4.183811 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704770 3.783055 3.728838 39 H 3.740340 3.883481 2.130571 3.605697 4.904351 40 H 5.163488 5.049770 3.426916 5.645034 6.478228 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966308 2.862691 3.708374 6.236781 5.562464 43 H 4.949855 5.359190 7.150847 5.830844 3.498378 44 H 6.419629 4.447749 4.797346 7.182829 6.978976 45 H 6.339494 6.861243 8.568459 6.881873 4.849372 46 H 4.542857 5.128414 6.104241 4.615494 3.705915 47 H 8.284973 8.708884 10.371850 8.626572 6.868454 48 H 7.024468 7.442858 8.469470 6.967799 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750249 0.000000 19 C 1.385749 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432139 4.094493 6.831759 4.141328 4.714038 22 C 6.644805 7.241496 1.373309 8.007153 8.521342 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876823 7.707783 1.467784 9.228715 9.083717 25 C 4.595888 4.086190 7.275300 5.192023 4.733784 26 C 9.103092 9.074948 2.508354 10.470054 10.447737 27 C 8.047301 7.457069 2.478027 9.345307 8.832447 28 C 10.288510 10.054781 3.777564 11.645449 11.437859 29 C 9.363079 8.615410 3.758024 10.640944 9.976634 30 C 10.408479 9.852930 4.267243 11.726642 11.228110 31 C 11.747825 11.061669 5.696008 13.049159 12.424063 32 H 2.755005 3.850923 4.315682 3.987156 4.823614 33 H 4.123104 4.469311 3.603015 5.447138 5.719567 34 H 2.910739 4.164716 4.700115 4.191954 5.160260 35 H 4.557894 3.809589 4.073061 5.580072 4.970279 36 H 3.372655 2.980542 5.339606 4.158623 3.833321 37 H 4.559698 4.612157 4.325546 5.527743 5.568752 38 H 3.982587 2.870651 4.855550 5.030648 4.182781 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648183 1.083839 3.414479 41 H 3.846171 2.167108 8.856414 3.404110 1.084593 42 H 3.338919 4.593250 7.099271 3.973346 5.092379 43 H 7.563117 8.277376 2.219314 8.917085 9.545815 44 H 5.476793 4.611382 7.992623 5.951910 5.145297 45 H 9.243340 9.483314 2.740967 10.615397 10.832418 46 H 7.267125 6.483130 2.664670 8.519213 7.846966 47 H 11.230663 11.092503 4.655797 12.597285 12.474845 48 H 9.689711 8.684230 4.627762 10.909246 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847473 0.000000 23 C 4.711824 8.831849 0.000000 24 C 7.848531 2.536775 9.743064 0.000000 25 C 2.089060 7.647806 5.229280 7.992584 0.000000 26 C 8.946697 3.031408 11.056982 1.403410 9.163914 27 C 7.966110 3.767668 9.666361 1.403456 7.754543 28 C 9.991061 4.412899 12.145602 2.424965 9.996028 29 C 9.120137 4.950965 10.888664 2.425607 8.716578 30 C 10.072202 5.213361 12.072666 2.799706 9.795380 31 C 11.306209 6.618454 13.332008 4.228498 10.879461 32 H 4.796127 4.234466 4.852522 5.688891 5.923522 33 H 3.248885 3.772366 6.102532 4.616826 3.889313 34 H 2.646589 4.486122 5.144090 5.965887 4.132300 35 H 6.302702 4.869323 5.724852 4.861520 6.450919 36 H 5.962108 5.803431 4.326544 6.374317 6.414017 37 H 6.875388 4.699035 5.950022 5.372803 7.496378 38 H 3.673157 5.579486 5.078932 5.530401 3.132636 39 H 4.561114 7.204994 3.375561 7.307937 4.113674 40 H 4.628840 8.526021 2.163879 9.961503 5.923739 41 H 5.526688 9.388171 2.146381 9.745322 5.212939 42 H 1.080777 6.913448 4.802082 8.234488 3.148975 43 H 7.577618 1.081162 9.804314 2.946048 8.441342 44 H 3.134276 8.478472 5.777491 8.573205 1.081169 45 H 9.129511 2.740616 11.320885 2.164256 9.571416 46 H 7.305642 4.027157 8.744239 2.147713 6.984537 47 H 10.875699 5.078808 13.146369 3.409895 10.940097 48 H 9.419844 5.892399 11.023357 3.410798 8.786430 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811002 6.132629 8.076689 7.510981 8.385685 33 H 5.720998 4.889310 6.811799 6.127549 6.989233 34 H 7.010723 6.408524 8.228724 7.720550 8.544575 35 H 6.183993 4.658772 7.121709 5.839185 6.976717 36 H 7.659751 6.338549 8.713619 7.572242 8.678372 37 H 6.511597 5.577175 7.608515 6.821539 7.746651 38 H 6.870211 5.152003 7.714890 6.226523 7.437802 39 H 8.702315 6.877812 9.572988 7.942252 9.238208 40 H 11.146310 10.185189 12.371096 11.508827 12.540445 41 H 11.132314 9.362303 12.046858 10.424754 11.728057 42 H 9.267898 8.513127 10.394515 9.725362 10.605173 43 H 2.929410 4.310483 4.261211 5.311830 5.293573 44 H 9.747145 8.184716 10.470878 9.027964 10.144059 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303247 3.305282 0.000000 34 H 9.906973 2.580050 1.778741 0.000000 35 H 8.216271 3.061735 4.281756 4.724172 0.000000 36 H 9.953326 2.502549 4.741062 4.523081 1.775829 37 H 9.052977 2.485091 4.904465 4.855809 1.774381 38 H 8.602023 4.033101 2.562089 3.473270 3.482404 39 H 10.377897 4.302695 4.507413 4.623824 3.485572 40 H 13.889922 4.520851 6.126350 4.664970 6.461751 41 H 12.858341 5.800983 6.571341 6.164234 5.526205 42 H 11.887193 4.723759 3.643597 2.545259 6.708980 43 H 6.627856 5.173382 4.588793 5.251766 5.931974 44 H 11.133564 6.856806 4.778919 5.183879 7.047003 45 H 4.583454 6.843952 5.938068 7.036777 6.643092 46 H 4.598775 5.559536 4.387311 5.894475 3.816307 47 H 2.672885 8.958311 7.709228 9.076282 8.137543 48 H 2.673323 8.039361 6.611587 8.245533 6.065085 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662394 2.400287 0.000000 40 H 4.973866 6.189568 6.007234 4.954067 0.000000 41 H 4.497755 6.267655 4.736808 2.502193 4.302630 42 H 6.196073 7.014358 4.497941 5.229184 4.223826 43 H 6.849709 5.676368 6.556598 8.259958 9.370432 44 H 7.089789 8.242456 3.651738 4.471447 6.714658 45 H 7.968668 6.712069 7.407851 9.222104 11.204175 46 H 5.511400 4.978020 4.227759 5.849173 9.409822 47 H 9.698678 8.516841 8.751703 10.635851 13.286645 48 H 7.819784 7.241993 6.308734 7.905749 11.833694 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431046 7.577730 0.000000 44 H 5.418914 4.165960 9.274561 0.000000 45 H 11.589056 9.329941 2.284356 10.236982 0.000000 46 H 8.332396 7.915553 4.775632 7.386293 4.298247 47 H 13.104330 11.234540 4.719089 11.424046 2.460388 48 H 10.350172 10.114602 6.331470 8.977077 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off 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 0.0628935 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215773422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672899981 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 184. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3666 241. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000912 -0.000001442 -0.000001194 2 9 0.000000607 -0.000000951 0.000000755 3 9 -0.000000783 0.000000886 0.000002095 4 8 -0.000000473 0.000000667 0.000000185 5 7 0.000000002 -0.000000310 0.000001881 6 7 0.000000067 -0.000000209 -0.000001015 7 7 -0.000000039 0.000000043 0.000002077 8 7 0.000000199 -0.000000277 0.000003145 9 7 -0.000000686 0.000000826 -0.000002691 10 6 -0.000000064 -0.000000010 0.000000776 11 6 0.000000193 -0.000000183 -0.000000632 12 6 0.000000564 -0.000000496 0.000000916 13 6 -0.000000139 0.000000316 0.000000744 14 6 -0.000000422 0.000000448 -0.000001019 15 6 0.000000396 -0.000000531 -0.000000979 16 6 0.000000291 -0.000000263 0.000001312 17 6 -0.000000683 0.000001057 0.000001160 18 6 0.000000401 -0.000000532 -0.000001472 19 6 -0.000000179 -0.000000017 0.000001320 20 6 -0.000000939 0.000001195 0.000001654 21 6 0.000000926 -0.000000818 0.000002791 22 6 0.000000950 -0.000001523 -0.000001583 23 6 -0.000000014 0.000000789 0.000001838 24 6 0.000000190 -0.000000395 -0.000001850 25 6 -0.000000017 0.000000312 0.000003440 26 6 0.000000520 -0.000000743 -0.000002326 27 6 -0.000000379 0.000000392 -0.000001524 28 6 0.000000150 -0.000000531 -0.000002530 29 6 -0.000000457 0.000000707 -0.000001671 30 6 -0.000000190 0.000000285 -0.000002308 31 6 -0.000000419 0.000000613 -0.000002552 32 1 0.000000368 -0.000000603 -0.000000482 33 1 0.000000428 -0.000000625 0.000000768 34 1 0.000000694 -0.000001167 0.000000871 35 1 -0.000000629 0.000000952 -0.000001127 36 1 -0.000000548 0.000000752 -0.000000810 37 1 -0.000000256 0.000000321 -0.000001817 38 1 -0.000000388 0.000000785 0.000001115 39 1 -0.000000912 0.000001423 0.000001133 40 1 0.000000405 -0.000000450 0.000001646 41 1 -0.000001185 0.000001828 0.000001859 42 1 0.000000767 -0.000001162 0.000002588 43 1 0.000001279 -0.000001871 -0.000001887 44 1 -0.000000390 0.000000671 0.000003550 45 1 0.000000826 -0.000001394 -0.000002490 46 1 -0.000000498 0.000000758 -0.000001161 47 1 0.000000484 -0.000000826 -0.000002901 48 1 -0.000000929 0.000001305 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000061 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 40 DE= -2.14D-11 DEPred=-1.73D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00267 0.00353 0.00380 0.00595 Eigenvalues --- 0.00741 0.01018 0.01254 0.01432 0.01516 Eigenvalues --- 0.01817 0.01887 0.01911 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02166 0.02172 Eigenvalues --- 0.02182 0.02197 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02249 0.02255 0.02270 0.02312 Eigenvalues --- 0.02436 0.02485 0.02512 0.02785 0.04039 Eigenvalues --- 0.04858 0.05113 0.05198 0.05607 0.05641 Eigenvalues --- 0.05686 0.05766 0.06079 0.06661 0.06761 Eigenvalues --- 0.07816 0.08054 0.08466 0.09164 0.12712 Eigenvalues --- 0.14303 0.15296 0.15701 0.15941 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16046 0.16101 0.16215 0.16438 0.17095 Eigenvalues --- 0.17358 0.19525 0.20591 0.21723 0.22170 Eigenvalues --- 0.22608 0.22762 0.23247 0.23890 0.24000 Eigenvalues --- 0.24537 0.24636 0.24881 0.24976 0.24999 Eigenvalues --- 0.25271 0.25441 0.25871 0.26491 0.27574 Eigenvalues --- 0.27946 0.28795 0.29764 0.31364 0.32091 Eigenvalues --- 0.32687 0.33690 0.34200 0.34418 0.34453 Eigenvalues --- 0.34472 0.34623 0.34903 0.35094 0.35343 Eigenvalues --- 0.35360 0.35391 0.35458 0.35520 0.35535 Eigenvalues --- 0.35601 0.35893 0.35925 0.36014 0.36411 Eigenvalues --- 0.36870 0.40966 0.41576 0.42316 0.42782 Eigenvalues --- 0.43045 0.44682 0.44763 0.45239 0.46080 Eigenvalues --- 0.46504 0.46537 0.47201 0.47449 0.47586 Eigenvalues --- 0.48945 0.49207 0.49529 0.49889 0.52142 Eigenvalues --- 0.52652 0.53788 0.55139 0.56402 0.60526 Eigenvalues --- 0.64581 0.66337 1.25994 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-7.75935728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36785 0.63215 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003582 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 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3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.294655D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626065 2 9 0 -3.561108 -1.002406 1.756597 3 9 0 -6.955651 -0.902761 -1.472372 4 8 0 -0.769953 0.268948 -1.209486 5 7 0 -2.130618 1.985610 0.760067 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849553 2.695016 -0.354478 8 7 0 -3.718482 3.485799 0.630264 9 7 0 8.607269 0.942451 -1.740270 10 6 0 -1.496286 -0.218683 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892609 15 6 0 0.487236 -1.411445 0.912906 16 6 0 -3.933904 -0.794985 0.471494 17 6 0 -3.418634 -0.215437 -1.772593 18 6 0 2.653127 -0.967868 1.079330 19 6 0 -5.274815 -0.964053 0.165432 20 6 0 -4.753960 -0.374367 -2.131857 21 6 0 -3.251882 2.459109 1.323200 22 6 0 2.408397 -1.239985 2.402975 23 6 0 -5.662020 -0.746225 -1.150354 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830400 3.583200 -0.386461 26 6 0 5.137018 -0.648867 1.222023 27 6 0 3.977536 -0.103087 -0.828210 28 6 0 6.339013 -0.258811 0.653339 29 6 0 5.174327 0.288146 -1.408385 30 6 0 6.362762 0.213457 -0.667793 31 6 0 7.599856 0.615101 -1.259171 32 1 0 -1.534431 -2.011544 1.065253 33 1 0 -0.322353 1.061073 1.186853 34 1 0 -1.753684 0.384204 1.997446 35 1 0 -0.131601 -2.137467 -1.653281 36 1 0 -1.793622 -2.675191 -1.333736 37 1 0 -0.427013 -3.514975 -0.574564 38 1 0 -0.980845 1.219557 -1.284094 39 1 0 -2.686655 0.069167 -2.520300 40 1 0 -5.989028 -1.252767 0.927831 41 1 0 -5.091592 -0.214703 -3.150117 42 1 0 -3.676763 2.036310 2.222531 43 1 0 3.091389 -1.215991 3.240744 44 1 0 -2.896493 4.326360 -1.168939 45 1 0 5.135846 -1.027339 2.239272 46 1 0 3.050999 -0.047925 -1.389652 47 1 0 7.261726 -0.321993 1.221120 48 1 0 5.196961 0.653345 -2.430193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814236 7 N 5.872960 4.588789 6.345544 2.789691 1.350728 8 N 7.093368 4.630051 5.844639 4.735677 2.188317 9 N 9.346144 12.809370 15.674216 9.416349 11.074388 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251129 9.942034 4.299520 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881790 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042684 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618534 11.076302 5.078464 6.592798 25 C 7.018093 5.114139 6.190375 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453444 7.744185 27 C 4.966229 8.020047 10.981302 4.777283 6.647918 28 C 6.078595 9.989120 13.478925 7.367907 8.762617 29 C 6.285157 9.380323 12.188467 5.947638 7.806778 30 C 6.760331 10.287817 13.389302 7.153470 8.792997 31 C 8.185126 11.673830 14.635988 8.377111 10.031836 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247187 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967610 6.937210 2.528889 5.178811 36 H 4.822859 3.933493 5.459604 3.119501 5.120609 37 H 3.893303 4.644336 7.088923 3.852117 5.911001 38 H 5.147891 4.565160 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076405 5.748179 4.832376 2.128835 43 H 2.450049 6.819387 11.102009 6.076147 6.608583 44 H 7.960989 6.115245 6.626653 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960801 8.004211 46 H 4.891119 7.384435 10.043437 3.838300 5.967052 47 H 6.783149 10.857415 14.481920 8.412190 9.682651 48 H 7.108836 9.847564 12.289218 6.102619 8.102229 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692849 12.806724 0.000000 10 C 3.188371 2.945577 4.382088 10.300607 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563352 2.419066 3.596581 10.368400 1.549739 13 C 4.629671 3.311498 4.123611 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499268 4.148114 4.289140 12.852688 2.570415 17 C 5.439416 3.597750 4.422983 12.081560 2.544528 18 C 1.375641 5.978850 7.786797 6.859393 4.379810 19 C 6.830555 5.038999 4.737027 14.141383 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057988 2.199269 1.323619 12.341984 3.506263 22 C 2.314644 6.420118 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701741 8.668231 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816371 4.038950 26 C 3.734122 7.904371 9.791094 4.832196 6.778503 27 C 2.826804 6.481416 8.616028 4.833160 5.522534 28 C 4.869353 8.763184 10.732001 3.509612 7.872062 29 C 4.210899 7.499242 9.667633 3.510463 6.815530 30 C 5.062683 8.584777 10.678232 2.592191 7.890978 31 C 6.457319 9.717810 11.828594 1.163398 9.206842 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988707 2.716211 4.209843 9.397887 2.164734 34 H 4.010817 3.298573 3.917844 11.028668 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039090 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141290 3.496985 38 H 3.749036 1.948286 4.036741 9.602958 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575112 5.862129 5.262882 14.999654 4.724600 41 H 7.517906 5.176184 5.465385 13.819749 4.711254 42 H 6.393841 3.227006 2.153619 12.953678 3.906305 43 H 3.358371 7.254964 8.677314 7.739141 5.765307 44 H 7.140347 2.102550 2.149265 12.004741 4.873283 45 H 4.093166 8.329421 10.067593 5.636276 7.080753 46 H 2.450287 5.710579 7.898933 5.654725 4.728212 47 H 5.836452 9.726266 11.636725 3.489861 8.858520 48 H 4.844868 7.624328 9.842476 3.491385 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515805 6.979308 5.317811 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153294 6.670681 8.285593 6.582115 4.722029 27 C 5.198003 5.745966 6.965659 5.365462 4.114059 28 C 7.343013 7.795164 9.378954 7.654602 5.969861 29 C 6.559490 7.017141 8.230600 6.631989 5.499620 30 C 7.520443 7.949039 9.357852 7.679194 6.297676 31 C 8.893681 9.271027 10.651390 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708384 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339487 6.861266 8.568465 6.881850 4.849367 46 H 4.542865 5.128345 6.104223 4.615542 3.705919 47 H 8.284969 8.708890 10.371853 8.626562 6.868452 48 H 7.024474 7.442796 8.469453 6.967840 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094501 6.831748 4.141343 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083719 25 C 4.595902 4.086199 7.275290 5.192038 4.733796 26 C 9.103091 9.074953 2.508353 10.470053 10.447742 27 C 8.047287 7.457064 2.478027 9.345297 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363065 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852930 4.267242 11.726636 11.228112 31 C 11.747815 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910734 4.164711 4.700109 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970287 36 H 3.372660 2.980546 5.339608 4.158630 3.833326 37 H 4.559700 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593257 7.099261 3.973362 5.092388 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476807 4.611393 7.992612 5.951927 5.145311 45 H 9.243342 9.483321 2.740966 10.615398 10.832423 46 H 7.267106 6.483121 2.664670 8.519199 7.846962 47 H 11.230663 11.092510 4.655797 12.597285 12.474851 48 H 9.689693 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848507 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229295 7.992560 0.000000 26 C 8.946698 3.031410 11.056983 1.403410 9.163917 27 C 7.966046 3.767665 9.666356 1.403456 7.754473 28 C 9.991050 4.412899 12.145603 2.424964 9.996018 29 C 9.120068 4.950962 10.888660 2.425607 8.716500 30 C 10.072159 5.213359 12.072664 2.799705 9.795333 31 C 11.306159 6.618452 13.332007 4.228497 10.879406 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616806 3.889311 34 H 2.646589 4.486130 5.144084 5.965873 4.132300 35 H 6.302706 4.869320 5.724860 4.861527 6.450921 36 H 5.962119 5.803428 4.326551 6.374323 6.414024 37 H 6.875396 4.699028 5.950026 5.372814 7.496382 38 H 3.673157 5.579497 5.078935 5.530392 3.132636 39 H 4.561118 7.205003 3.375561 7.307941 4.113680 40 H 4.628855 8.526017 2.163879 9.961496 5.923755 41 H 5.526696 9.388177 2.146381 9.745327 5.212950 42 H 1.080777 6.913453 4.802093 8.234466 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441354 44 H 3.134276 8.478480 5.777508 8.573180 1.081169 45 H 9.129539 2.740620 11.320888 2.164256 9.571448 46 H 7.305552 4.027153 8.744232 2.147713 6.984434 47 H 10.875703 5.078809 13.146372 3.409895 10.940104 48 H 9.419751 5.892395 11.023351 3.410798 8.786321 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721003 4.889253 6.811794 6.127493 6.989201 34 H 7.010727 6.408484 8.228721 7.720508 8.544551 35 H 6.183984 4.658803 7.121706 5.839216 6.976731 36 H 7.659743 6.338575 8.713616 7.572268 8.678384 37 H 6.511585 5.577219 7.608512 6.821583 7.746672 38 H 6.870217 5.151966 7.714891 6.226485 7.437783 39 H 8.702323 6.877810 9.572995 7.942251 9.238211 40 H 11.146307 10.185177 12.371091 11.508815 12.540436 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267898 8.513068 10.394504 9.725298 10.605132 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747148 8.184642 10.470868 9.027882 10.144009 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303212 3.305283 0.000000 34 H 9.906946 2.580052 1.778741 0.000000 35 H 8.216287 3.061735 4.281752 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485091 4.904462 4.855809 1.774381 38 H 8.602001 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485578 40 H 13.889913 4.520848 6.126349 4.664964 6.461756 41 H 12.858347 5.800981 6.571342 6.164229 5.526214 42 H 11.887145 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251776 5.931970 44 H 11.133505 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843944 5.938096 7.036800 6.643068 46 H 4.598775 5.559544 4.387227 5.894416 3.816363 47 H 2.672886 8.958307 7.709236 9.076289 8.137532 48 H 2.673323 8.039367 6.611513 8.245478 6.065130 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400289 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229189 4.223842 43 H 6.849705 5.676359 6.556611 8.259967 9.370427 44 H 7.089795 8.242460 3.651739 4.471454 6.714676 45 H 7.968646 6.712034 7.407871 9.222113 11.204174 46 H 5.511443 4.978089 4.227697 5.849166 9.409807 47 H 9.698668 8.516826 8.751712 10.635860 13.286642 48 H 7.819822 7.242054 6.308679 7.905744 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418928 4.165960 9.274573 0.000000 45 H 11.589062 9.329968 2.284368 10.237015 0.000000 46 H 8.332397 7.915471 4.775623 7.386186 4.298246 47 H 13.104339 11.234544 4.719092 11.424053 2.460389 48 H 10.350175 10.114516 6.331460 8.976960 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214621200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671748349 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3481. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3481. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000999 -0.000001511 -0.000001174 2 9 0.000000668 -0.000000952 0.000000839 3 9 -0.000000576 0.000000914 0.000002153 4 8 -0.000000441 0.000000679 0.000000470 5 7 0.000000176 -0.000000381 0.000002039 6 7 0.000000054 -0.000000196 -0.000001194 7 7 0.000000008 0.000000235 0.000002202 8 7 0.000000282 -0.000000401 0.000003525 9 7 -0.000000655 0.000000820 -0.000002705 10 6 -0.000000067 0.000000064 0.000000473 11 6 0.000000081 -0.000000173 -0.000000555 12 6 0.000000449 -0.000000624 0.000000993 13 6 -0.000000203 0.000000288 0.000000911 14 6 -0.000000363 0.000000515 -0.000001105 15 6 0.000000384 -0.000000509 -0.000000960 16 6 0.000000195 -0.000000199 0.000000984 17 6 -0.000000629 0.000001029 0.000001259 18 6 0.000000378 -0.000000676 -0.000001553 19 6 0.000000067 -0.000000035 0.000001506 20 6 -0.000000777 0.000001262 0.000001601 21 6 0.000000566 -0.000000708 0.000002622 22 6 0.000000878 -0.000001397 -0.000001515 23 6 -0.000000455 0.000000703 0.000001786 24 6 0.000000238 -0.000000342 -0.000001775 25 6 -0.000000064 0.000000241 0.000003037 26 6 0.000000469 -0.000000772 -0.000002262 27 6 -0.000000323 0.000000386 -0.000001566 28 6 0.000000239 -0.000000463 -0.000002529 29 6 -0.000000479 0.000000695 -0.000001779 30 6 -0.000000234 0.000000276 -0.000002290 31 6 -0.000000448 0.000000593 -0.000002516 32 1 0.000000389 -0.000000593 -0.000000515 33 1 0.000000476 -0.000000672 0.000000744 34 1 0.000000782 -0.000001101 0.000000893 35 1 -0.000000658 0.000000908 -0.000001114 36 1 -0.000000524 0.000000762 -0.000000790 37 1 -0.000000258 0.000000312 -0.000001786 38 1 -0.000000449 0.000000722 0.000001082 39 1 -0.000000956 0.000001439 0.000001085 40 1 0.000000344 -0.000000449 0.000001592 41 1 -0.000001197 0.000001831 0.000001826 42 1 0.000000905 -0.000001187 0.000002514 43 1 0.000001224 -0.000001877 -0.000001836 44 1 -0.000000372 0.000000705 0.000003534 45 1 0.000000841 -0.000001340 -0.000002509 46 1 -0.000000529 0.000000714 -0.000001161 47 1 0.000000474 -0.000000804 -0.000002903 48 1 -0.000000908 0.000001266 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001208 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 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 41 DE= -6.37D-12 DEPred=-3.29D-11 R= 1.93D-01 Trust test= 1.93D-01 RLast= 9.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00131 0.00248 0.00360 0.00378 0.00601 Eigenvalues --- 0.00736 0.01020 0.01300 0.01435 0.01516 Eigenvalues --- 0.01815 0.01887 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02172 Eigenvalues --- 0.02183 0.02197 0.02205 0.02211 0.02223 Eigenvalues --- 0.02244 0.02249 0.02255 0.02270 0.02310 Eigenvalues --- 0.02436 0.02489 0.02514 0.02786 0.04043 Eigenvalues --- 0.04858 0.05131 0.05209 0.05615 0.05642 Eigenvalues --- 0.05686 0.05766 0.06103 0.06673 0.06758 Eigenvalues --- 0.07839 0.08068 0.08475 0.09165 0.12718 Eigenvalues --- 0.14403 0.15363 0.15713 0.15945 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16046 0.16099 0.16221 0.16438 0.17100 Eigenvalues --- 0.17396 0.19496 0.20581 0.21816 0.22177 Eigenvalues --- 0.22634 0.22770 0.23271 0.23909 0.24009 Eigenvalues --- 0.24560 0.24630 0.24890 0.24974 0.25000 Eigenvalues --- 0.25271 0.25449 0.25875 0.26529 0.27554 Eigenvalues --- 0.27961 0.28822 0.29777 0.31374 0.32135 Eigenvalues --- 0.32710 0.33749 0.34204 0.34433 0.34453 Eigenvalues --- 0.34478 0.34622 0.34902 0.35130 0.35343 Eigenvalues --- 0.35359 0.35395 0.35458 0.35521 0.35536 Eigenvalues --- 0.35598 0.35893 0.35925 0.36024 0.36422 Eigenvalues --- 0.36854 0.41060 0.41581 0.42319 0.42798 Eigenvalues --- 0.43051 0.44680 0.44821 0.45274 0.46143 Eigenvalues --- 0.46531 0.46654 0.47263 0.47458 0.47592 Eigenvalues --- 0.49084 0.49282 0.49573 0.49892 0.52148 Eigenvalues --- 0.52660 0.53814 0.55157 0.56412 0.60619 Eigenvalues --- 0.64559 0.66381 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.31540820D-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: 0.77644 0.22356 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 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-3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.491114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641739 2.626066 2 9 0 -3.561110 -1.002410 1.756594 3 9 0 -6.955648 -0.902763 -1.472380 4 8 0 -0.769953 0.268955 -1.209482 5 7 0 -2.130623 1.985609 0.760074 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849558 2.695019 -0.354469 8 7 0 -3.718491 3.485794 0.630272 9 7 0 8.607273 0.942435 -1.740277 10 6 0 -1.496286 -0.218680 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792762 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892610 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794987 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967864 1.079330 19 6 0 -5.274815 -0.964056 0.165427 20 6 0 -4.753957 -0.374364 -2.131860 21 6 0 -3.251890 2.459104 1.323206 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662018 -0.746226 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583201 -0.386452 26 6 0 5.137019 -0.648857 1.222026 27 6 0 3.977540 -0.103100 -0.828216 28 6 0 6.339014 -0.258804 0.653340 29 6 0 5.174332 0.288128 -1.408392 30 6 0 6.362765 0.213449 -0.667797 31 6 0 7.599860 0.615089 -1.259176 32 1 0 -1.534429 -2.011543 1.065252 33 1 0 -0.322358 1.061075 1.186859 34 1 0 -1.753688 0.384202 1.997449 35 1 0 -0.131600 -2.137460 -1.653283 36 1 0 -1.793619 -2.675187 -1.333737 37 1 0 -0.427009 -3.514970 -0.574567 38 1 0 -0.980846 1.219563 -1.284088 39 1 0 -2.686652 0.069174 -2.520299 40 1 0 -5.989028 -1.252773 0.927824 41 1 0 -5.091588 -0.214699 -3.150120 42 1 0 -3.676771 2.036302 2.222535 43 1 0 3.091389 -1.215984 3.240745 44 1 0 -2.896502 4.326362 -1.168929 45 1 0 5.135844 -1.027317 2.239279 46 1 0 3.051004 -0.047947 -1.389660 47 1 0 7.261726 -0.321978 1.221124 48 1 0 5.196968 0.653316 -2.430205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998504 3.459423 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685754 3.058349 4.814241 7 N 5.872955 4.588789 6.345543 2.789692 1.350728 8 N 7.093364 4.630049 5.844636 4.735676 2.188316 9 N 9.346144 12.809375 15.674216 9.416352 11.074403 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594283 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393141 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299519 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881786 3.502217 5.730207 4.167886 1.341102 22 C 1.712961 6.009098 10.139893 5.042681 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618538 11.076303 5.078465 6.592805 25 C 7.018089 5.114138 6.190373 3.988368 2.087227 26 C 4.704354 8.721709 12.391807 6.453442 7.744187 27 C 4.966230 8.020053 10.981303 4.777287 6.647934 28 C 6.078595 9.989123 13.478925 7.367906 8.762622 29 C 6.285158 9.380329 12.188467 5.947643 7.806795 30 C 6.760332 10.287822 13.389302 7.153472 8.793009 31 C 8.185127 11.673835 14.635988 8.377114 10.031849 32 H 2.798066 2.367222 6.087577 3.310515 4.052877 33 H 3.247182 3.882279 7.411394 2.563248 2.075267 34 H 3.287753 2.290738 6.384073 3.356400 2.058563 35 H 4.398904 4.967609 6.937207 2.528890 5.178811 36 H 4.822860 3.933491 5.459602 3.119503 5.120609 37 H 3.893306 4.644336 7.088922 3.852117 5.911001 38 H 5.147886 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775815 3.076402 5.748176 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076144 6.608582 44 H 7.960984 6.115244 6.626651 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960798 8.004207 46 H 4.891120 7.384441 10.043438 3.838307 5.967074 47 H 6.783149 10.857417 14.481920 8.412188 9.682652 48 H 7.108837 9.847571 12.289219 6.102626 8.102251 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692864 12.806742 0.000000 10 C 3.188373 2.945577 4.382087 10.300611 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311497 4.123609 11.727965 1.531760 14 C 3.005463 5.364707 6.864312 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148113 4.289137 12.852691 2.570415 17 C 5.439415 3.597749 4.422981 12.081561 2.544528 18 C 1.375641 5.978853 7.786801 6.859393 4.379811 19 C 6.830556 5.038998 4.737024 14.141386 3.860864 20 C 6.781786 4.584295 4.858229 13.431671 3.839634 21 C 6.057993 2.199269 1.323619 12.342000 3.506262 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197158 4.985773 14.380968 4.327050 24 C 2.448461 6.701748 8.668239 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816389 4.038949 26 C 3.734123 7.904372 9.791096 4.832196 6.778503 27 C 2.826803 6.481433 8.616046 4.833160 5.522539 28 C 4.869353 8.763188 10.732006 3.509612 7.872063 29 C 4.210898 7.499260 9.667653 3.510463 6.815535 30 C 5.062683 8.584789 10.678246 2.592191 7.890981 31 C 6.457319 9.717824 11.828611 1.163398 9.206845 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988713 2.716211 4.209843 9.397899 2.164734 34 H 4.010821 3.298573 3.917844 11.028678 2.202753 35 H 2.762646 5.290666 7.049922 9.266133 2.817750 36 H 4.039088 5.459048 6.746862 11.019575 2.762498 37 H 3.254070 6.374641 7.829188 10.141282 3.496985 38 H 3.749038 1.948287 4.036741 9.602965 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575113 5.862128 5.262879 14.999658 4.724600 41 H 7.517906 5.176183 5.465382 13.819747 4.711254 42 H 6.393846 3.227006 2.153618 12.953693 3.906304 43 H 3.358371 7.254962 8.677314 7.739142 5.765305 44 H 7.140351 2.102550 2.149266 12.004759 4.873283 45 H 4.093168 8.329415 10.067588 5.636276 7.080751 46 H 2.450285 5.710603 7.898957 5.654725 4.728220 47 H 5.836452 9.726266 11.636727 3.489861 8.858520 48 H 4.844867 7.624353 9.842503 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400157 5.990752 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582116 4.722029 27 C 5.198002 5.745979 6.965662 5.365455 4.114058 28 C 7.343013 7.795168 9.378954 7.654602 5.969861 29 C 6.559489 7.017154 8.230603 6.631982 5.499620 30 C 7.520443 7.949048 9.357854 7.679190 6.297676 31 C 8.893681 9.271037 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645036 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562465 43 H 4.949856 5.359200 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339488 6.861263 8.568464 6.881854 4.849368 46 H 4.542863 5.128363 6.104228 4.615531 3.705918 47 H 8.284970 8.708891 10.371853 8.626563 6.868452 48 H 7.024473 7.442813 8.469458 6.967830 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094499 6.831752 4.141341 4.714046 22 C 6.644805 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228712 9.083719 25 C 4.595900 4.086198 7.275293 5.192036 4.733795 26 C 9.103092 9.074952 2.508354 10.470054 10.447741 27 C 8.047291 7.457066 2.478027 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645448 11.437862 29 C 9.363069 8.615408 3.758024 10.640937 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696008 13.049155 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823613 33 H 4.123103 4.469312 3.603009 5.447138 5.719567 34 H 2.910734 4.164712 4.700112 4.191949 5.160255 35 H 4.557896 3.809594 4.073062 5.580076 4.970284 36 H 3.372658 2.980545 5.339608 4.158628 3.833325 37 H 4.559699 4.612160 4.325549 5.527745 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593256 7.099265 3.973359 5.092386 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476805 4.611392 7.992615 5.951925 5.145309 45 H 9.243343 9.483319 2.740966 10.615399 10.832422 46 H 7.267111 6.483123 2.664670 8.519203 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689698 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711834 8.831850 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229293 7.992567 0.000000 26 C 8.946700 3.031409 11.056984 1.403410 9.163918 27 C 7.966063 3.767665 9.666357 1.403456 7.754491 28 C 9.991055 4.412899 12.145603 2.424964 9.996023 29 C 9.120087 4.950963 10.888661 2.425607 8.716520 30 C 10.072172 5.213360 12.072665 2.799705 9.795346 31 C 11.306174 6.618453 13.332007 4.228497 10.879422 32 H 4.796134 4.234465 4.852521 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616813 3.889311 34 H 2.646589 4.486130 5.144085 5.965878 4.132300 35 H 6.302705 4.869321 5.724857 4.861525 6.450921 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875394 4.699029 5.950025 5.372811 7.496381 38 H 3.673158 5.579494 5.078935 5.530395 3.132637 39 H 4.561117 7.205001 3.375561 7.307940 4.113679 40 H 4.628853 8.526018 2.163879 9.961498 5.923753 41 H 5.526694 9.388176 2.146381 9.745326 5.212949 42 H 1.080777 6.913454 4.802091 8.234473 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777505 8.573187 1.081169 45 H 9.129535 2.740619 11.320888 2.164256 9.571443 46 H 7.305575 4.027154 8.744233 2.147713 6.984459 47 H 10.875705 5.078809 13.146371 3.409895 10.940105 48 H 9.419775 5.892396 11.023352 3.410798 8.786348 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721004 4.889269 6.811798 6.127509 6.989211 34 H 7.010729 6.408495 8.228724 7.720520 8.544559 35 H 6.183985 4.658796 7.121706 5.839209 6.976727 36 H 7.659744 6.338569 8.713616 7.572262 8.678381 37 H 6.511586 5.577207 7.608511 6.821572 7.746666 38 H 6.870216 5.151975 7.714891 6.226495 7.437789 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146308 10.185181 12.371093 11.508818 12.540439 41 H 11.132320 9.362306 12.046863 10.424757 11.728062 42 H 9.267901 8.513084 10.394510 9.725316 10.605145 43 H 2.929413 4.310478 4.261211 5.311824 5.293569 44 H 9.747149 8.184661 10.470872 9.027903 10.144023 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724171 0.000000 36 H 9.953337 2.502550 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623820 3.485576 40 H 13.889916 4.520849 6.126349 4.664965 6.461753 41 H 12.858346 5.800982 6.571342 6.164229 5.526212 42 H 11.887160 4.723768 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588804 5.251776 5.931971 44 H 11.133522 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843946 5.938092 7.036797 6.643073 46 H 4.598775 5.559542 4.387248 5.894432 3.816350 47 H 2.672886 8.958307 7.709237 9.076291 8.137534 48 H 2.673323 8.039366 6.611533 8.245493 6.065119 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819332 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196084 7.014367 4.497942 5.229188 4.223840 43 H 6.849706 5.676361 6.556608 8.259965 9.370429 44 H 7.089795 8.242460 3.651739 4.471453 6.714674 45 H 7.968650 6.712041 7.407867 9.222111 11.204175 46 H 5.511433 4.978072 4.227712 5.849168 9.409811 47 H 9.698669 8.516828 8.751710 10.635858 13.286644 48 H 7.819813 7.242038 6.308693 7.905745 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418926 4.165960 9.274571 0.000000 45 H 11.589061 9.329964 2.284366 10.237009 0.000000 46 H 8.332397 7.915492 4.775625 7.386212 4.298246 47 H 13.104337 11.234546 4.719091 11.424054 2.460389 48 H 10.350174 10.114538 6.331462 8.976989 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213558117 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670685205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 58. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 58. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000980 -0.000001523 -0.000001186 2 9 0.000000664 -0.000000949 0.000000826 3 9 -0.000000566 0.000000916 0.000002158 4 8 -0.000000455 0.000000684 0.000000435 5 7 0.000000305 -0.000000423 0.000001953 6 7 0.000000112 -0.000000183 -0.000001149 7 7 -0.000000060 0.000000225 0.000002235 8 7 0.000000292 -0.000000276 0.000003422 9 7 -0.000000656 0.000000835 -0.000002702 10 6 -0.000000027 0.000000061 0.000000509 11 6 0.000000092 -0.000000155 -0.000000542 12 6 0.000000427 -0.000000586 0.000000983 13 6 -0.000000160 0.000000295 0.000000909 14 6 -0.000000362 0.000000493 -0.000001100 15 6 0.000000340 -0.000000531 -0.000000950 16 6 0.000000169 -0.000000225 0.000001081 17 6 -0.000000684 0.000001034 0.000001185 18 6 0.000000406 -0.000000669 -0.000001535 19 6 0.000000046 -0.000000027 0.000001482 20 6 -0.000000808 0.000001248 0.000001628 21 6 0.000000573 -0.000000721 0.000002626 22 6 0.000000909 -0.000001385 -0.000001588 23 6 -0.000000418 0.000000720 0.000001746 24 6 0.000000203 -0.000000353 -0.000001786 25 6 -0.000000095 0.000000204 0.000003099 26 6 0.000000429 -0.000000789 -0.000002293 27 6 -0.000000337 0.000000388 -0.000001518 28 6 0.000000240 -0.000000522 -0.000002421 29 6 -0.000000603 0.000000708 -0.000001810 30 6 -0.000000283 0.000000261 -0.000002257 31 6 -0.000000307 0.000000627 -0.000002587 32 1 0.000000384 -0.000000593 -0.000000520 33 1 0.000000471 -0.000000676 0.000000743 34 1 0.000000772 -0.000001119 0.000000905 35 1 -0.000000647 0.000000916 -0.000001123 36 1 -0.000000535 0.000000762 -0.000000792 37 1 -0.000000259 0.000000317 -0.000001785 38 1 -0.000000448 0.000000719 0.000001090 39 1 -0.000000937 0.000001437 0.000001089 40 1 0.000000349 -0.000000446 0.000001599 41 1 -0.000001190 0.000001827 0.000001839 42 1 0.000000875 -0.000001200 0.000002569 43 1 0.000001225 -0.000001873 -0.000001840 44 1 -0.000000371 0.000000684 0.000003556 45 1 0.000000850 -0.000001354 -0.000002516 46 1 -0.000000506 0.000000732 -0.000001154 47 1 0.000000494 -0.000000812 -0.000002916 48 1 -0.000000895 0.000001296 -0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001209 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 0.000000020 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 42 DE= 1.36D-12 DEPred=-2.49D-12 R=-5.48D-01 Trust test=-5.48D-01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00151 0.00263 0.00353 0.00377 0.00594 Eigenvalues --- 0.00739 0.01018 0.01253 0.01432 0.01516 Eigenvalues --- 0.01816 0.01885 0.01910 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02172 Eigenvalues --- 0.02183 0.02197 0.02206 0.02211 0.02223 Eigenvalues --- 0.02244 0.02250 0.02255 0.02270 0.02303 Eigenvalues --- 0.02434 0.02487 0.02513 0.02785 0.04043 Eigenvalues --- 0.04859 0.05127 0.05202 0.05601 0.05642 Eigenvalues --- 0.05686 0.05764 0.06084 0.06664 0.06763 Eigenvalues --- 0.07817 0.08057 0.08468 0.09164 0.12713 Eigenvalues --- 0.14274 0.15299 0.15691 0.15942 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16048 0.16100 0.16223 0.16433 0.17109 Eigenvalues --- 0.17359 0.19530 0.20582 0.21735 0.22174 Eigenvalues --- 0.22619 0.22760 0.23245 0.23900 0.23994 Eigenvalues --- 0.24535 0.24636 0.24887 0.24972 0.24999 Eigenvalues --- 0.25276 0.25446 0.25869 0.26523 0.27546 Eigenvalues --- 0.27964 0.28805 0.29774 0.31372 0.32103 Eigenvalues --- 0.32702 0.33686 0.34203 0.34413 0.34452 Eigenvalues --- 0.34469 0.34624 0.34903 0.35108 0.35343 Eigenvalues --- 0.35358 0.35392 0.35460 0.35521 0.35541 Eigenvalues --- 0.35605 0.35893 0.35925 0.36020 0.36421 Eigenvalues --- 0.36890 0.41059 0.41601 0.42318 0.42791 Eigenvalues --- 0.43039 0.44685 0.44790 0.45246 0.46085 Eigenvalues --- 0.46511 0.46535 0.47193 0.47452 0.47586 Eigenvalues --- 0.48965 0.49232 0.49525 0.49880 0.52136 Eigenvalues --- 0.52658 0.53787 0.55127 0.56444 0.60554 Eigenvalues --- 0.64449 0.66357 1.26034 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-8.19626723D-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= 1.51223840D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 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-0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00004 0.00004 -2.96452 D90 0.17929 0.00000 0.00000 0.00004 0.00004 0.17933 D91 0.19230 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94703 0.00000 0.00000 0.00004 0.00004 -2.94699 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000032 0.000004 NO Predicted change in Energy=-6.973698D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626066 2 9 0 -3.561105 -1.002396 1.756603 3 9 0 -6.955656 -0.902759 -1.472358 4 8 0 -0.769955 0.268934 -1.209495 5 7 0 -2.130608 1.985611 0.760053 6 7 0 1.554259 -1.071638 0.258288 7 7 0 -1.849542 2.695010 -0.354496 8 7 0 -3.718466 3.485806 0.630245 9 7 0 8.607261 0.942478 -1.740259 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302046 12 6 0 -1.374057 0.792762 1.062276 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794980 0.471500 17 6 0 -3.418638 -0.215447 -1.772592 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165443 20 6 0 -4.753965 -0.374376 -2.131851 21 6 0 -3.251870 2.459117 1.323185 22 6 0 2.408396 -1.239994 2.402976 23 6 0 -5.662024 -0.746225 -1.150344 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830386 3.583199 -0.386483 26 6 0 5.137020 -0.648902 1.222013 27 6 0 3.977526 -0.103046 -0.828194 28 6 0 6.339014 -0.258839 0.653331 29 6 0 5.174316 0.288194 -1.408366 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599849 0.615122 -1.259162 32 1 0 -1.534434 -2.011544 1.065258 33 1 0 -0.322346 1.061071 1.186840 34 1 0 -1.753678 0.384211 1.997439 35 1 0 -0.131605 -2.137482 -1.653276 36 1 0 -1.793626 -2.675201 -1.333728 37 1 0 -0.427020 -3.514985 -0.574552 38 1 0 -0.980841 1.219544 -1.284106 39 1 0 -2.686660 0.069151 -2.520302 40 1 0 -5.989028 -1.252754 0.927845 41 1 0 -5.091599 -0.214717 -3.150111 42 1 0 -3.676751 2.036325 2.222519 43 1 0 3.091390 -1.216000 3.240744 44 1 0 -2.896478 4.326355 -1.168965 45 1 0 5.135852 -1.027408 2.239249 46 1 0 3.050985 -0.047859 -1.389626 47 1 0 7.261732 -0.322048 1.221102 48 1 0 5.196946 0.653425 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998518 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814228 7 N 5.872969 4.588791 6.345547 2.789691 1.350728 8 N 7.093377 4.630054 5.844642 4.735676 2.188316 9 N 9.346143 12.809361 15.674217 9.416345 11.074364 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594296 2.913394 6.360300 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881798 3.502221 5.730210 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042690 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592786 25 C 7.018102 5.114141 6.190379 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744191 27 C 4.966228 8.020035 10.981300 4.777272 6.647881 28 C 6.078595 9.989117 13.478926 7.367910 8.762617 29 C 6.285156 9.380311 12.188465 5.947628 7.806740 30 C 6.760330 10.287809 13.389302 7.153467 8.792977 31 C 8.185125 11.673822 14.635988 8.377108 10.031813 32 H 2.798064 2.367221 6.087574 3.310515 4.052879 33 H 3.247197 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967612 6.937215 2.528888 5.178810 36 H 4.822855 3.933498 5.459608 3.119499 5.120610 37 H 3.893296 4.644338 7.088926 3.852116 5.911001 38 H 5.147898 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343929 5.199874 2.600570 4.761987 5.375713 42 H 5.775827 3.076407 5.748178 4.832376 2.128835 43 H 2.450050 6.819384 11.102008 6.076153 6.608586 44 H 7.960998 6.115248 6.626659 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960811 8.004234 46 H 4.891117 7.384419 10.043434 3.838279 5.966995 47 H 6.783149 10.857414 14.481922 8.412197 9.682660 48 H 7.108834 9.847548 12.289216 6.102603 8.102175 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692822 12.806692 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563344 2.419065 3.596581 10.368381 1.549739 13 C 4.629669 3.311499 4.123613 11.727959 1.531760 14 C 3.005469 5.364706 6.864315 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289143 12.852682 2.570415 17 C 5.439416 3.597752 4.422985 12.081560 2.544528 18 C 1.375640 5.978845 7.786791 6.859392 4.379809 19 C 6.830554 5.039002 4.737030 14.141379 3.860864 20 C 6.781787 4.584299 4.858234 13.431672 3.839634 21 C 6.057980 2.199269 1.323619 12.341956 3.506263 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197162 4.985780 14.380967 4.327050 24 C 2.448461 6.701729 8.668217 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816340 4.038950 26 C 3.734120 7.904378 9.791100 4.832196 6.778505 27 C 2.826806 6.481375 8.615985 4.833160 5.522522 28 C 4.869351 8.763184 10.731999 3.509613 7.872062 29 C 4.210901 7.499199 9.667587 3.510463 6.815518 30 C 5.062683 8.584755 10.678207 2.592191 7.890972 31 C 6.457319 9.717785 11.828565 1.163398 9.206835 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988696 2.716211 4.209842 9.397865 2.164734 34 H 4.010809 3.298573 3.917845 11.028649 2.202753 35 H 2.762650 5.290664 7.049923 9.266148 2.817750 36 H 4.039092 5.459047 6.746867 11.019589 2.762498 37 H 3.254079 6.374640 7.829191 10.141306 3.496985 38 H 3.749031 1.948285 4.036740 9.602945 1.929583 39 H 5.196860 3.505227 4.760683 11.354462 2.707596 40 H 7.575110 5.862132 5.262886 14.999649 4.724600 41 H 7.517907 5.176187 5.465387 13.819753 4.711254 42 H 6.393834 3.227006 2.153618 12.953651 3.906306 43 H 3.358371 7.254968 8.677317 7.739137 5.765309 44 H 7.140339 2.102550 2.149265 12.004708 4.873284 45 H 4.093162 8.329444 10.067619 5.636277 7.080759 46 H 2.450293 5.710516 7.898869 5.654725 4.728193 47 H 5.836449 9.726277 11.636736 3.489862 8.858523 48 H 4.844871 7.624267 9.842411 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465016 4.005101 6.469060 6.135269 26 C 6.153291 6.670685 8.285594 6.582108 4.722027 27 C 5.198006 5.745937 6.965651 5.365480 4.114060 28 C 7.343011 7.795163 9.378954 7.654599 5.969860 29 C 6.559492 7.017111 8.230592 6.632007 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271010 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728839 39 H 3.740341 3.883478 2.130571 3.605700 4.904356 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708384 6.236793 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339482 6.861283 8.568469 6.881833 4.849363 46 H 4.542871 5.128300 6.104211 4.615574 3.705923 47 H 8.284967 8.708896 10.371856 8.626554 6.868450 48 H 7.024479 7.442756 8.469443 6.967866 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094501 6.831741 4.141344 4.714048 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083720 25 C 4.595904 4.086202 7.275284 5.192042 4.733800 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288505 10.054788 3.777563 11.645446 11.437866 29 C 9.363056 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164710 4.700102 4.191948 5.160253 35 H 4.557901 3.809599 4.073064 5.580082 4.970291 36 H 3.372664 2.980546 5.339609 4.158635 3.833328 37 H 4.559702 4.612161 4.325553 5.527749 5.568757 38 H 3.982592 2.870657 4.855548 5.030654 4.182788 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338935 4.593257 7.099255 3.973362 5.092387 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476810 4.611396 7.992607 5.951931 5.145316 45 H 9.243345 9.483325 2.740964 10.615399 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689682 8.684217 4.627762 10.909224 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229299 7.992547 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163924 27 C 7.966007 3.767662 9.666353 1.403456 7.754429 28 C 9.991048 4.412899 12.145604 2.424964 9.996017 29 C 9.120027 4.950959 10.888657 2.425607 8.716453 30 C 10.072136 5.213358 12.072663 2.799705 9.795308 31 C 11.306133 6.618451 13.332006 4.228497 10.879378 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772379 6.102532 4.616793 3.889310 34 H 2.646589 4.486130 5.144083 5.965862 4.132300 35 H 6.302706 4.869319 5.724864 4.861531 6.450921 36 H 5.962121 5.803427 4.326555 6.374327 6.414025 37 H 6.875397 4.699025 5.950028 5.372821 7.496382 38 H 3.673156 5.579501 5.078937 5.530387 3.132635 39 H 4.561118 7.205006 3.375561 7.307943 4.113682 40 H 4.628857 8.526013 2.163880 9.961492 5.923758 41 H 5.526697 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913454 4.802093 8.234453 3.148975 43 H 7.577629 1.081162 9.804315 2.946044 8.441357 44 H 3.134277 8.478484 5.777513 8.573167 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571474 46 H 7.305495 4.027150 8.744226 2.147713 6.984368 47 H 10.875712 5.078811 13.146374 3.409895 10.940115 48 H 9.419694 5.892391 11.023346 3.410798 8.786254 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721008 4.889215 6.811792 6.127457 6.989181 34 H 7.010729 6.408456 8.228718 7.720481 8.544535 35 H 6.183977 4.658824 7.121703 5.839237 6.976739 36 H 7.659737 6.338592 8.713613 7.572285 8.678391 37 H 6.511576 5.577247 7.608509 6.821611 7.746685 38 H 6.870223 5.151942 7.714893 6.226461 7.437772 39 H 8.702327 6.877808 9.572999 7.942249 9.238212 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362307 12.046869 10.424760 11.728066 42 H 9.267903 8.513032 10.394502 9.725260 10.605110 43 H 2.929416 4.310471 4.261211 5.311817 5.293565 44 H 9.747156 8.184598 10.470868 9.027833 10.143984 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303191 3.305284 0.000000 34 H 9.906929 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724169 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601988 4.033102 2.562089 3.473269 3.482401 39 H 10.377901 4.302692 4.507414 4.623819 3.485580 40 H 13.889908 4.520847 6.126348 4.664963 6.461760 41 H 12.858351 5.800979 6.571343 6.164228 5.526218 42 H 11.887121 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588809 5.251777 5.931969 44 H 11.133475 6.856813 4.778917 5.183879 7.047004 45 H 4.583456 6.843938 5.938118 7.036815 6.643050 46 H 4.598775 5.559549 4.387170 5.894377 3.816401 47 H 2.672886 8.958304 7.709243 9.076294 8.137523 48 H 2.673323 8.039372 6.611465 8.245441 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400292 0.000000 40 H 4.973878 6.189573 6.007239 4.954067 0.000000 41 H 4.497761 6.267661 4.736814 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229188 4.223843 43 H 6.849704 5.676357 6.556616 8.259971 9.370424 44 H 7.089796 8.242460 3.651738 4.471456 6.714680 45 H 7.968630 6.712009 7.407885 9.222118 11.204174 46 H 5.511471 4.978135 4.227655 5.849161 9.409797 47 H 9.698660 8.516814 8.751719 10.635865 13.286642 48 H 7.819848 7.242094 6.308644 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274577 0.000000 45 H 11.589065 9.329990 2.284378 10.237042 0.000000 46 H 8.332396 7.915418 4.775616 7.386119 4.298246 47 H 13.104343 11.234552 4.719094 11.424066 2.460390 48 H 10.350176 10.114463 6.331453 8.976889 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216644315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673771472 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1017. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3116. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1600 1398. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000988 -0.000001469 -0.000001184 2 9 0.000000678 -0.000000951 0.000000818 3 9 -0.000000483 0.000000923 0.000002182 4 8 -0.000000399 0.000000650 0.000000572 5 7 0.000000471 -0.000000457 0.000001925 6 7 0.000000110 -0.000000147 -0.000001197 7 7 -0.000000180 0.000000227 0.000002277 8 7 0.000000273 -0.000000351 0.000003374 9 7 -0.000000610 0.000000842 -0.000002726 10 6 -0.000000015 0.000000097 0.000000382 11 6 0.000000077 -0.000000163 -0.000000517 12 6 0.000000396 -0.000000602 0.000001024 13 6 -0.000000174 0.000000288 0.000000960 14 6 -0.000000351 0.000000502 -0.000001128 15 6 0.000000304 -0.000000568 -0.000000926 16 6 0.000000132 -0.000000219 0.000001043 17 6 -0.000000669 0.000001025 0.000001198 18 6 0.000000402 -0.000000674 -0.000001531 19 6 0.000000141 -0.000000036 0.000001544 20 6 -0.000000776 0.000001269 0.000001614 21 6 0.000000474 -0.000000643 0.000002621 22 6 0.000000911 -0.000001403 -0.000001618 23 6 -0.000000567 0.000000699 0.000001704 24 6 0.000000168 -0.000000336 -0.000001773 25 6 -0.000000034 0.000000279 0.000003109 26 6 0.000000470 -0.000000769 -0.000002281 27 6 -0.000000257 0.000000390 -0.000001575 28 6 0.000000287 -0.000000446 -0.000002547 29 6 -0.000000518 0.000000688 -0.000001787 30 6 -0.000000247 0.000000268 -0.000002270 31 6 -0.000000538 0.000000548 -0.000002461 32 1 0.000000390 -0.000000588 -0.000000531 33 1 0.000000492 -0.000000697 0.000000745 34 1 0.000000788 -0.000001095 0.000000914 35 1 -0.000000652 0.000000907 -0.000001128 36 1 -0.000000533 0.000000763 -0.000000794 37 1 -0.000000262 0.000000313 -0.000001777 38 1 -0.000000504 0.000000718 0.000001065 39 1 -0.000000955 0.000001449 0.000001068 40 1 0.000000321 -0.000000449 0.000001579 41 1 -0.000001186 0.000001831 0.000001833 42 1 0.000000906 -0.000001234 0.000002583 43 1 0.000001202 -0.000001898 -0.000001809 44 1 -0.000000365 0.000000678 0.000003564 45 1 0.000000856 -0.000001328 -0.000002496 46 1 -0.000000520 0.000000709 -0.000001158 47 1 0.000000455 -0.000000800 -0.000002913 48 1 -0.000000896 0.000001260 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001208 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 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 43 DE= -1.09D-11 DEPred=-6.97D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00147 0.00247 0.00359 0.00373 0.00600 Eigenvalues --- 0.00735 0.01021 0.01291 0.01435 0.01516 Eigenvalues --- 0.01814 0.01887 0.01916 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02173 Eigenvalues --- 0.02183 0.02197 0.02205 0.02212 0.02223 Eigenvalues --- 0.02244 0.02250 0.02255 0.02270 0.02305 Eigenvalues --- 0.02434 0.02488 0.02514 0.02786 0.04043 Eigenvalues --- 0.04859 0.05121 0.05207 0.05612 0.05641 Eigenvalues --- 0.05686 0.05764 0.06099 0.06672 0.06765 Eigenvalues --- 0.07838 0.08061 0.08474 0.09164 0.12706 Eigenvalues --- 0.14375 0.15341 0.15645 0.15945 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16045 0.16098 0.16224 0.16433 0.17099 Eigenvalues --- 0.17395 0.19518 0.20567 0.21793 0.22175 Eigenvalues --- 0.22629 0.22767 0.23241 0.23903 0.24007 Eigenvalues --- 0.24536 0.24635 0.24891 0.24973 0.25000 Eigenvalues --- 0.25272 0.25453 0.25873 0.26534 0.27531 Eigenvalues --- 0.27973 0.28813 0.29782 0.31375 0.32137 Eigenvalues --- 0.32717 0.33733 0.34205 0.34418 0.34454 Eigenvalues --- 0.34464 0.34624 0.34903 0.35110 0.35342 Eigenvalues --- 0.35358 0.35397 0.35461 0.35523 0.35542 Eigenvalues --- 0.35606 0.35894 0.35928 0.36033 0.36408 Eigenvalues --- 0.36897 0.41078 0.41591 0.42317 0.42796 Eigenvalues --- 0.43006 0.44690 0.44810 0.45271 0.46165 Eigenvalues --- 0.46533 0.46598 0.47270 0.47454 0.47605 Eigenvalues --- 0.49024 0.49298 0.49541 0.49867 0.52133 Eigenvalues --- 0.52638 0.53808 0.55140 0.56437 0.60601 Eigenvalues --- 0.64395 0.66394 1.26052 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.47736408D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.46866893D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34439 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000051 0.000004 NO Predicted change in Energy=-1.541277D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641723 2.626066 2 9 0 -3.561113 -1.002415 1.756589 3 9 0 -6.955643 -0.902765 -1.472394 4 8 0 -0.769951 0.268969 -1.209472 5 7 0 -2.130633 1.985608 0.760089 6 7 0 1.554266 -1.071633 0.258284 7 7 0 -1.849569 2.695025 -0.354449 8 7 0 -3.718514 3.485780 0.630287 9 7 0 8.607283 0.942404 -1.740288 10 6 0 -1.496286 -0.218673 -0.105497 11 6 0 -0.874461 -1.586269 0.302041 12 6 0 -1.374071 0.792763 1.062300 13 6 0 -2.971536 -0.418614 -0.465979 14 6 0 -0.802679 -2.538950 -0.892617 15 6 0 0.487239 -1.411435 0.912904 16 6 0 -3.933904 -0.794988 0.471487 17 6 0 -3.418628 -0.215424 -1.772595 18 6 0 2.653130 -0.967858 1.079329 19 6 0 -5.274813 -0.964060 0.165418 20 6 0 -4.753951 -0.374358 -2.131865 21 6 0 -3.251907 2.459090 1.323218 22 6 0 2.408397 -1.239964 2.402976 23 6 0 -5.662014 -0.746225 -1.150369 24 6 0 3.939749 -0.572673 0.493812 25 6 0 -2.830426 3.583199 -0.386433 26 6 0 5.137018 -0.648831 1.222033 27 6 0 3.977549 -0.103132 -0.828230 28 6 0 6.339015 -0.258786 0.653345 29 6 0 5.174342 0.288088 -1.408408 30 6 0 6.362771 0.213434 -0.667804 31 6 0 7.599868 0.615065 -1.259186 32 1 0 -1.534426 -2.011543 1.065248 33 1 0 -0.322363 1.061079 1.186869 34 1 0 -1.753690 0.384197 1.997457 35 1 0 -0.131596 -2.137444 -1.653287 36 1 0 -1.793614 -2.675176 -1.333744 37 1 0 -0.427003 -3.514959 -0.574578 38 1 0 -0.980849 1.219576 -1.284076 39 1 0 -2.686647 0.069187 -2.520297 40 1 0 -5.989029 -1.252781 0.927812 41 1 0 -5.091579 -0.214689 -3.150126 42 1 0 -3.676788 2.036279 2.222543 43 1 0 3.091387 -1.215967 3.240747 44 1 0 -2.896523 4.326363 -1.168906 45 1 0 5.135840 -1.027264 2.239296 46 1 0 3.051016 -0.047998 -1.389680 47 1 0 7.261724 -0.321940 1.221136 48 1 0 5.196983 0.653251 -2.430230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549442 4.266676 6.301180 0.000000 5 N 4.998491 3.459418 6.050405 2.945756 0.000000 6 N 2.562240 5.330743 8.685753 3.058350 4.814251 7 N 5.872943 4.588783 6.345540 2.789693 1.350728 8 N 7.093351 4.630035 5.844621 4.735674 2.188317 9 N 9.346145 12.809384 15.674216 9.416357 11.074429 10 C 3.816980 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371544 2.395308 3.813932 12 C 3.594271 2.913392 6.360301 2.408375 1.444506 13 C 4.996787 2.372390 4.137678 2.423330 2.826773 14 C 3.952540 4.121673 6.393137 2.825929 4.996651 15 C 1.749683 4.155509 7.832297 2.984755 4.291445 16 C 5.232138 1.354063 3.594606 3.737409 3.326679 17 C 6.231265 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251136 9.942034 4.299516 5.631098 19 C 6.550695 2.338817 2.347631 4.868724 4.352017 20 C 7.391092 4.115507 2.358297 4.139678 4.562306 21 C 5.881773 3.502205 5.730198 4.167884 1.341102 22 C 1.712961 6.009101 10.139893 5.042673 5.805703 23 C 7.502192 3.595807 1.342267 4.996638 4.856276 24 C 3.976362 7.618544 11.076302 5.078464 6.592817 25 C 7.018076 5.114128 6.190363 3.988367 2.087228 26 C 4.704354 8.721712 12.391806 6.453437 7.744185 27 C 4.966231 8.020064 10.981304 4.777296 6.647967 28 C 6.078596 9.989127 13.478924 7.367903 8.762627 29 C 6.285159 9.380340 12.188468 5.947651 7.806831 30 C 6.760332 10.287830 13.389302 7.153475 8.793030 31 C 8.185127 11.673844 14.635988 8.377118 10.031874 32 H 2.798067 2.367224 6.087578 3.310515 4.052875 33 H 3.247168 3.882279 7.411394 2.563245 2.075267 34 H 3.287739 2.290740 6.384077 3.356399 2.058564 35 H 4.398908 4.967609 6.937202 2.528892 5.178812 36 H 4.822864 3.933490 5.459597 3.119506 5.120608 37 H 3.893315 4.644337 7.088919 3.852118 5.911001 38 H 5.147877 4.565157 6.343339 0.976575 2.467270 39 H 6.424907 4.494973 4.501902 2.330644 3.839629 40 H 6.968559 2.577660 2.611099 5.841445 5.040091 41 H 8.343923 5.199874 2.600570 4.761989 5.375713 42 H 5.775802 3.076387 5.748167 4.832372 2.128834 43 H 2.450048 6.819391 11.102009 6.076134 6.608573 44 H 7.960972 6.115234 6.626639 4.581092 3.128377 45 H 4.437414 8.710374 12.648956 6.960789 8.004191 46 H 4.891120 7.384455 10.043440 3.838324 5.967122 47 H 6.783149 10.857419 14.481918 8.412183 9.682649 48 H 7.108838 9.847585 12.289220 6.102640 8.102299 6 7 8 9 10 6 N 0.000000 7 N 5.113634 0.000000 8 N 6.979298 2.255649 0.000000 9 N 7.602347 10.692894 12.806781 0.000000 10 C 3.188377 2.945577 4.382082 10.300618 0.000000 11 C 2.483039 4.439740 5.824265 10.023410 1.556622 12 C 3.563365 2.419066 3.596580 10.368429 1.549739 13 C 4.629674 3.311495 4.123599 11.727970 1.531759 14 C 3.005459 5.364708 6.864306 10.069050 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499273 4.148110 4.289124 12.852698 2.570415 17 C 5.439415 3.597749 4.422972 12.081561 2.544528 18 C 1.375641 5.978858 7.786808 6.859393 4.379811 19 C 6.830558 5.038995 4.737008 14.141390 3.860864 20 C 6.781785 4.584294 4.858217 13.431670 3.839633 21 C 6.058002 2.199269 1.323619 12.342033 3.506258 22 C 2.314644 6.420109 7.938143 7.768884 4.752054 23 C 7.359680 5.197156 4.985759 14.380970 4.327050 24 C 2.448461 6.701760 8.668255 5.391895 5.480416 25 C 6.427180 1.323615 1.353480 11.816425 4.038946 26 C 3.734124 7.904370 9.791099 4.832196 6.778502 27 C 2.826801 6.481470 8.616086 4.833160 5.522550 28 C 4.869354 8.763193 10.732017 3.509612 7.872064 29 C 4.210897 7.499300 9.667698 3.510464 6.815545 30 C 5.062682 8.584813 10.678276 2.592191 7.890987 31 C 6.457318 9.717851 11.828646 1.163398 9.206852 32 H 3.327859 4.926118 5.931272 10.929368 2.141607 33 H 2.988724 2.716211 4.209845 9.397920 2.164734 34 H 4.010828 3.298573 3.917844 11.028694 2.202754 35 H 2.762642 5.290668 7.049918 9.266123 2.817750 36 H 4.039085 5.459048 6.746853 11.019565 2.762499 37 H 3.254063 6.374641 7.829182 10.141266 3.496985 38 H 3.749043 1.948289 4.036740 9.602980 1.929582 39 H 5.196857 3.505228 4.760676 11.354460 2.707597 40 H 7.575116 5.862124 5.262863 14.999664 4.724600 41 H 7.517903 5.176183 5.465372 13.819744 4.711254 42 H 6.393853 3.227006 2.153619 12.953725 3.906299 43 H 3.358371 7.254953 8.677308 7.739145 5.765300 44 H 7.140361 2.102550 2.149266 12.004799 4.873280 45 H 4.093171 8.329399 10.067575 5.636275 7.080746 46 H 2.450281 5.710658 7.899012 5.654725 4.728236 47 H 5.836454 9.726263 11.636728 3.489861 8.858518 48 H 4.844864 7.624408 9.842563 3.491386 7.138941 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888572 18 C 3.664766 4.395274 5.858884 4.277794 2.217103 19 C 4.446225 4.371111 2.449747 4.857952 5.827532 20 C 4.737412 4.794627 2.440110 4.672659 6.149489 21 C 4.802081 2.524082 3.400150 5.990746 5.397270 22 C 3.912928 4.498495 6.152170 4.781141 2.437327 23 C 5.073050 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515820 6.979311 5.317805 3.577567 25 C 5.569847 3.465015 4.005090 6.469056 6.135271 26 C 6.153296 6.670681 8.285592 6.582120 4.722031 27 C 5.198000 5.746004 6.965668 5.365439 4.114057 28 C 7.343014 7.795171 9.378954 7.654602 5.969862 29 C 6.559487 7.017180 8.230609 6.631966 5.499619 30 C 7.520442 7.949063 9.357858 7.679182 6.297676 31 C 8.893680 9.271054 10.651396 8.982482 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185114 2.616073 34 H 2.744124 1.088832 2.862896 4.219210 3.069578 35 H 2.163089 4.183811 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783055 3.728837 39 H 3.740340 3.883480 2.130571 3.605698 4.904351 40 H 5.163488 5.049770 3.426916 5.645034 6.478228 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966309 2.862691 3.708374 6.236782 5.562464 43 H 4.949855 5.359192 7.150848 5.830843 3.498378 44 H 6.419629 4.447749 4.797348 7.182830 6.978976 45 H 6.339492 6.861251 8.568461 6.881866 4.849371 46 H 4.542859 5.128400 6.104238 4.615505 3.705916 47 H 8.284972 8.708889 10.371852 8.626568 6.868453 48 H 7.024470 7.442847 8.469467 6.967808 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750250 0.000000 19 C 1.385749 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432141 4.094494 6.831758 4.141329 4.714039 22 C 6.644805 7.241497 1.373309 8.007153 8.521343 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876822 7.707783 1.467784 9.228715 9.083717 25 C 4.595890 4.086192 7.275299 5.192026 4.733786 26 C 9.103093 9.074949 2.508354 10.470054 10.447738 27 C 8.047298 7.457068 2.478027 9.345306 8.832446 28 C 10.288510 10.054782 3.777564 11.645449 11.437860 29 C 9.363077 8.615410 3.758024 10.640942 9.976634 30 C 10.408478 9.852930 4.267242 11.726641 11.228111 31 C 11.747824 11.061670 5.696008 13.049159 12.424063 32 H 2.755005 3.850923 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603015 5.447138 5.719567 34 H 2.910738 4.164715 4.700115 4.191954 5.160259 35 H 4.557894 3.809590 4.073061 5.580072 4.970279 36 H 3.372655 2.980543 5.339606 4.158624 3.833321 37 H 4.559698 4.612157 4.325546 5.527743 5.568752 38 H 3.982588 2.870652 4.855550 5.030649 4.182782 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846171 2.167109 8.856415 3.404110 1.084593 42 H 3.338919 4.593250 7.099271 3.973347 5.092379 43 H 7.563117 8.277377 2.219313 8.917086 9.545816 44 H 5.476795 4.611385 7.992622 5.951913 5.145300 45 H 9.243341 9.483315 2.740967 10.615398 10.832419 46 H 7.267121 6.483128 2.664670 8.519210 7.846965 47 H 11.230664 11.092505 4.655797 12.597286 12.474846 48 H 9.689708 8.684228 4.627762 10.909243 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711825 8.831849 0.000000 24 C 7.848529 2.536775 9.743064 0.000000 25 C 2.089060 7.647808 5.229283 7.992582 0.000000 26 C 8.946702 3.031409 11.056983 1.403410 9.163919 27 C 7.966099 3.767667 9.666360 1.403456 7.754531 28 C 9.991064 4.412899 12.145603 2.424965 9.996031 29 C 9.120126 4.950964 10.888664 2.425607 8.716565 30 C 10.072198 5.213361 12.072666 2.799706 9.795374 31 C 11.306204 6.618454 13.332009 4.228498 10.879455 32 H 4.796128 4.234466 4.852522 5.688891 5.923523 33 H 3.248885 3.772369 6.102532 4.616825 3.889312 34 H 2.646589 4.486124 5.144090 5.965886 4.132300 35 H 6.302702 4.869323 5.724853 4.861521 6.450920 36 H 5.962109 5.803431 4.326545 6.374318 6.414018 37 H 6.875389 4.699034 5.950022 5.372804 7.496378 38 H 3.673157 5.579488 5.078933 5.530400 3.132636 39 H 4.561114 7.204996 3.375561 7.307937 4.113676 40 H 4.628841 8.526021 2.163879 9.961502 5.923741 41 H 5.526689 9.388171 2.146381 9.745322 5.212942 42 H 1.080777 6.913450 4.802082 8.234487 3.148975 43 H 7.577621 1.081162 9.804315 2.946047 8.441345 44 H 3.134277 8.478474 5.777494 8.573202 1.081169 45 H 9.129522 2.740617 11.320886 2.164256 9.571427 46 H 7.305624 4.027156 8.744237 2.147713 6.984516 47 H 10.875706 5.078809 13.146370 3.409895 10.940104 48 H 9.419828 5.892398 11.023356 3.410798 8.786410 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.721003 4.889300 6.811802 6.127540 6.989230 34 H 7.010727 6.408517 8.228726 7.720543 8.544572 35 H 6.183990 4.658778 7.121707 5.839191 6.976719 36 H 7.659748 6.338555 8.713617 7.572247 8.678373 37 H 6.511592 5.577184 7.608512 6.821547 7.746653 38 H 6.870213 5.151996 7.714892 6.226516 7.437800 39 H 8.702317 6.877811 9.572990 7.942251 9.238208 40 H 11.146311 10.185187 12.371096 11.508825 12.540444 41 H 11.132316 9.362303 12.046859 10.424754 11.728058 42 H 9.267902 8.513117 10.394518 9.725352 10.605169 43 H 2.929411 4.310481 4.261211 5.311828 5.293572 44 H 9.747150 8.184702 10.470881 9.027950 10.144053 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303244 3.305282 0.000000 34 H 9.906971 2.580050 1.778741 0.000000 35 H 8.216273 3.061735 4.281756 4.724172 0.000000 36 H 9.953328 2.502549 4.741062 4.523081 1.775829 37 H 9.052980 2.485091 4.904464 4.855809 1.774381 38 H 8.602020 4.033101 2.562089 3.473270 3.482404 39 H 10.377898 4.302695 4.507413 4.623824 3.485572 40 H 13.889921 4.520851 6.126350 4.664969 6.461751 41 H 12.858342 5.800983 6.571342 6.164234 5.526206 42 H 11.887188 4.723760 3.643597 2.545259 6.708980 43 H 6.627855 5.173382 4.588795 5.251768 5.931973 44 H 11.133557 6.856807 4.778918 5.183879 7.047004 45 H 4.583454 6.843949 5.938077 7.036785 6.643086 46 H 4.598775 5.559538 4.387294 5.894463 3.816320 47 H 2.672886 8.958309 7.709234 9.076287 8.137539 48 H 2.673324 8.039363 6.611574 8.245523 6.065094 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662394 2.400288 0.000000 40 H 4.973866 6.189568 6.007235 4.954067 0.000000 41 H 4.497756 6.267655 4.736809 2.502193 4.302630 42 H 6.196074 7.014359 4.497941 5.229184 4.223826 43 H 6.849708 5.676366 6.556600 8.259959 9.370431 44 H 7.089790 8.242457 3.651739 4.471449 6.714661 45 H 7.968662 6.712059 7.407856 9.222106 11.204176 46 H 5.511410 4.978035 4.227746 5.849171 9.409819 47 H 9.698674 8.516835 8.751707 10.635853 13.286645 48 H 7.819792 7.242005 6.308724 7.905748 11.833691 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431047 7.577733 0.000000 44 H 5.418917 4.165960 9.274564 0.000000 45 H 11.589057 9.329951 2.284360 10.236993 0.000000 46 H 8.332395 7.915536 4.775629 7.386271 4.298247 47 H 13.104332 11.234547 4.719090 11.424054 2.460389 48 H 10.350172 10.114587 6.331467 8.977056 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865650 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215537091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672663686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.44D-15 for 615. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 3.64D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000925 -0.000001548 -0.000001235 2 9 0.000000615 -0.000000946 0.000000736 3 9 -0.000000711 0.000000895 0.000002122 4 8 -0.000000512 0.000000715 0.000000213 5 7 0.000000319 -0.000000230 0.000001452 6 7 0.000000193 -0.000000220 -0.000001009 7 7 -0.000000225 0.000000125 0.000002428 8 7 0.000000115 0.000000112 0.000003140 9 7 -0.000000576 0.000000872 -0.000002739 10 6 0.000000017 0.000000028 0.000000749 11 6 0.000000203 -0.000000144 -0.000000601 12 6 0.000000459 -0.000000390 0.000000966 13 6 -0.000000065 0.000000312 0.000000750 14 6 -0.000000402 0.000000431 -0.000001025 15 6 0.000000267 -0.000000514 -0.000000913 16 6 0.000000229 -0.000000304 0.000001435 17 6 -0.000000763 0.000001061 0.000001056 18 6 0.000000493 -0.000000575 -0.000001440 19 6 -0.000000184 -0.000000010 0.000001287 20 6 -0.000000968 0.000001180 0.000001706 21 6 0.000000910 -0.000001067 0.000002900 22 6 0.000000975 -0.000001403 -0.000001703 23 6 -0.000000039 0.000000803 0.000001756 24 6 0.000000116 -0.000000410 -0.000001867 25 6 0.000000138 -0.000000027 0.000003234 26 6 0.000000437 -0.000000757 -0.000002376 27 6 -0.000000348 0.000000379 -0.000001432 28 6 0.000000196 -0.000000540 -0.000002512 29 6 -0.000000528 0.000000716 -0.000001688 30 6 -0.000000127 0.000000301 -0.000002318 31 6 -0.000000588 0.000000548 -0.000002473 32 1 0.000000358 -0.000000606 -0.000000492 33 1 0.000000404 -0.000000661 0.000000760 34 1 0.000000702 -0.000001186 0.000000895 35 1 -0.000000623 0.000000958 -0.000001136 36 1 -0.000000566 0.000000755 -0.000000813 37 1 -0.000000258 0.000000320 -0.000001808 38 1 -0.000000392 0.000000737 0.000001112 39 1 -0.000000896 0.000001423 0.000001132 40 1 0.000000400 -0.000000447 0.000001646 41 1 -0.000001167 0.000001825 0.000001880 42 1 0.000000711 -0.000001195 0.000002692 43 1 0.000001251 -0.000001865 -0.000001880 44 1 -0.000000417 0.000000693 0.000003568 45 1 0.000000840 -0.000001396 -0.000002492 46 1 -0.000000476 0.000000768 -0.000001159 47 1 0.000000476 -0.000000832 -0.000002916 48 1 -0.000000918 0.000001317 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000377 RMS 0.000000081 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 44 DE= 1.50D-11 DEPred=-1.54D-11 R=-9.74D-01 Trust test=-9.74D-01 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00161 0.00277 0.00349 0.00393 0.00595 Eigenvalues --- 0.00739 0.01017 0.01238 0.01438 0.01516 Eigenvalues --- 0.01817 0.01887 0.01913 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02172 Eigenvalues --- 0.02183 0.02197 0.02207 0.02212 0.02223 Eigenvalues --- 0.02244 0.02250 0.02255 0.02270 0.02311 Eigenvalues --- 0.02435 0.02486 0.02512 0.02784 0.04037 Eigenvalues --- 0.04858 0.05098 0.05192 0.05595 0.05641 Eigenvalues --- 0.05686 0.05766 0.06071 0.06656 0.06778 Eigenvalues --- 0.07821 0.08045 0.08465 0.09161 0.12706 Eigenvalues --- 0.14267 0.15264 0.15645 0.15942 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16008 Eigenvalues --- 0.16045 0.16098 0.16222 0.16431 0.17098 Eigenvalues --- 0.17360 0.19563 0.20609 0.21691 0.22168 Eigenvalues --- 0.22606 0.22753 0.23213 0.23889 0.23986 Eigenvalues --- 0.24499 0.24634 0.24891 0.24976 0.25003 Eigenvalues --- 0.25272 0.25454 0.25869 0.26506 0.27514 Eigenvalues --- 0.27982 0.28790 0.29779 0.31368 0.32092 Eigenvalues --- 0.32706 0.33659 0.34196 0.34406 0.34454 Eigenvalues --- 0.34456 0.34625 0.34905 0.35103 0.35343 Eigenvalues --- 0.35359 0.35396 0.35463 0.35521 0.35546 Eigenvalues --- 0.35622 0.35895 0.35932 0.36028 0.36377 Eigenvalues --- 0.36898 0.40986 0.41593 0.42313 0.42781 Eigenvalues --- 0.43108 0.44700 0.44755 0.45244 0.46100 Eigenvalues --- 0.46468 0.46533 0.47209 0.47449 0.47611 Eigenvalues --- 0.48939 0.49235 0.49497 0.49855 0.52206 Eigenvalues --- 0.52599 0.53795 0.55089 0.56451 0.60554 Eigenvalues --- 0.64282 0.66324 1.25967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-1.17137393D-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: 0.28786 0.71214 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003758 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 0.00000 2.64995 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.562132D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626066 2 9 0 -3.561107 -1.002402 1.756599 3 9 0 -6.955652 -0.902761 -1.472368 4 8 0 -0.769954 0.268943 -1.209489 5 7 0 -2.130615 1.985610 0.760062 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849549 2.695014 -0.354484 8 7 0 -3.718477 3.485801 0.630256 9 7 0 8.607266 0.942460 -1.740267 10 6 0 -1.496285 -0.218684 -0.105504 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374061 0.792762 1.062283 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892605 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794983 0.471497 17 6 0 -3.418635 -0.215441 -1.772592 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964051 0.165436 20 6 0 -4.753961 -0.374371 -2.131855 21 6 0 -3.251879 2.459112 1.323194 22 6 0 2.408397 -1.239988 2.402976 23 6 0 -5.662021 -0.746225 -1.150351 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830396 3.583199 -0.386470 26 6 0 5.137020 -0.648882 1.222019 27 6 0 3.977532 -0.103070 -0.828204 28 6 0 6.339014 -0.258823 0.653335 29 6 0 5.174323 0.288165 -1.408377 30 6 0 6.362760 0.213461 -0.667791 31 6 0 7.599854 0.615108 -1.259168 32 1 0 -1.534432 -2.011544 1.065256 33 1 0 -0.322351 1.061073 1.186848 34 1 0 -1.753682 0.384207 1.997444 35 1 0 -0.131602 -2.137472 -1.653279 36 1 0 -1.793623 -2.675194 -1.333732 37 1 0 -0.427015 -3.514978 -0.574559 38 1 0 -0.980844 1.219553 -1.284098 39 1 0 -2.686656 0.069161 -2.520300 40 1 0 -5.989028 -1.252762 0.927836 41 1 0 -5.091594 -0.214709 -3.150115 42 1 0 -3.676760 2.036315 2.222526 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896488 4.326357 -1.168949 45 1 0 5.135849 -1.027368 2.239262 46 1 0 3.050993 -0.047897 -1.389641 47 1 0 7.261729 -0.322017 1.221112 48 1 0 5.196955 0.653378 -2.430181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872963 4.588790 6.345545 2.789691 1.350728 8 N 7.093372 4.630052 5.844639 4.735676 2.188317 9 N 9.346143 12.809367 15.674216 9.416348 11.074380 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594290 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042686 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618533 11.076302 5.078464 6.592794 25 C 7.018097 5.114140 6.190376 3.988367 2.087227 26 C 4.704354 8.721707 12.391807 6.453446 7.744189 27 C 4.966229 8.020043 10.981301 4.777278 6.647904 28 C 6.078595 9.989119 13.478925 7.367908 8.762619 29 C 6.285156 9.380319 12.188466 5.947634 7.806764 30 C 6.760331 10.287815 13.389302 7.153469 8.792991 31 C 8.185126 11.673827 14.635988 8.377110 10.031828 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247191 3.882279 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937212 2.528889 5.178810 36 H 4.822857 3.933495 5.459605 3.119500 5.120609 37 H 3.893300 4.644337 7.088924 3.852117 5.911001 38 H 5.147893 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775822 3.076405 5.748178 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076149 6.608585 44 H 7.960992 6.115246 6.626655 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960805 8.004222 46 H 4.891118 7.384428 10.043436 3.838291 5.967029 47 H 6.783149 10.857415 14.481921 8.412192 9.682657 48 H 7.108835 9.847558 12.289217 6.102613 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692840 12.806714 0.000000 10 C 3.188370 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563350 2.419066 3.596581 10.368394 1.549739 13 C 4.629670 3.311498 4.123611 11.727961 1.531760 14 C 3.005466 5.364706 6.864313 10.069067 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148115 4.289140 12.852686 2.570415 17 C 5.439415 3.597750 4.422983 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379810 19 C 6.830555 5.039000 4.737027 14.141382 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057985 2.199269 1.323620 12.341975 3.506263 22 C 2.314644 6.420119 7.938149 7.768881 4.752060 23 C 7.359679 5.197160 4.985777 14.380967 4.327050 24 C 2.448461 6.701737 8.668227 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816361 4.038949 26 C 3.734121 7.904375 9.791099 4.832196 6.778504 27 C 2.826805 6.481400 8.616012 4.833160 5.522530 28 C 4.869352 8.763185 10.732003 3.509612 7.872062 29 C 4.210900 7.499226 9.667616 3.510463 6.815525 30 C 5.062683 8.584770 10.678224 2.592191 7.890976 31 C 6.457319 9.717802 11.828585 1.163398 9.206839 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397879 2.164734 34 H 4.010815 3.298573 3.917845 11.028662 2.202753 35 H 2.762648 5.290665 7.049923 9.266141 2.817750 36 H 4.039090 5.459047 6.746864 11.019582 2.762498 37 H 3.254075 6.374640 7.829189 10.141295 3.496985 38 H 3.749034 1.948285 4.036740 9.602954 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575111 5.862130 5.262883 14.999653 4.724600 41 H 7.517906 5.176185 5.465384 13.819750 4.711254 42 H 6.393839 3.227006 2.153619 12.953669 3.906305 43 H 3.358371 7.254966 8.677317 7.739140 5.765308 44 H 7.140344 2.102550 2.149265 12.004730 4.873283 45 H 4.093164 8.329432 10.067606 5.636276 7.080756 46 H 2.450289 5.710554 7.898908 5.654725 4.728205 47 H 5.836451 9.726272 11.636732 3.489861 8.858522 48 H 4.844869 7.624304 9.842451 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979308 5.317812 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153293 6.670684 8.285594 6.582111 4.722028 27 C 5.198004 5.745955 6.965655 5.365469 4.114059 28 C 7.343012 7.795165 9.378954 7.654600 5.969860 29 C 6.559491 7.017130 8.230596 6.631996 5.499621 30 C 7.520443 7.949034 9.357851 7.679196 6.297676 31 C 8.893681 9.271021 10.651388 8.982498 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359203 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182832 6.978975 45 H 6.339485 6.861274 8.568467 6.881842 4.849365 46 H 4.542867 5.128328 6.104218 4.615555 3.705921 47 H 8.284968 8.708894 10.371855 8.626558 6.868451 48 H 7.024476 7.442781 8.469449 6.967850 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094500 6.831746 4.141343 4.714047 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467783 9.228710 9.083719 25 C 4.595902 4.086200 7.275288 5.192039 4.733797 26 C 9.103091 9.074954 2.508353 10.470053 10.447743 27 C 8.047283 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645447 11.437864 29 C 9.363062 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852930 4.267242 11.726634 11.228113 31 C 11.747813 11.061669 5.696007 13.049151 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910733 4.164711 4.700107 4.191948 5.160254 35 H 4.557899 3.809597 4.073063 5.580079 4.970288 36 H 3.372661 2.980545 5.339608 4.158632 3.833326 37 H 4.559700 4.612160 4.325551 5.527747 5.568756 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593256 7.099259 3.973361 5.092387 43 H 7.563117 8.277384 2.219312 8.917084 9.545820 44 H 5.476808 4.611394 7.992611 5.951928 5.145312 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230664 11.092512 4.655797 12.597286 12.474852 48 H 9.689688 8.684219 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848503 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229296 7.992556 0.000000 26 C 8.946702 3.031410 11.056984 1.403410 9.163921 27 C 7.966032 3.767663 9.666354 1.403456 7.754456 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120053 4.950961 10.888659 2.425607 8.716482 30 C 10.072151 5.213359 12.072664 2.799705 9.795324 31 C 11.306150 6.618452 13.332006 4.228497 10.879397 32 H 4.796136 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772377 6.102532 4.616802 3.889311 34 H 2.646589 4.486131 5.144084 5.965870 4.132300 35 H 6.302706 4.869319 5.724861 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875396 4.699027 5.950026 5.372817 7.496382 38 H 3.673157 5.579499 5.078936 5.530390 3.132636 39 H 4.561117 7.205004 3.375561 7.307941 4.113680 40 H 4.628856 8.526016 2.163879 9.961495 5.923756 41 H 5.526696 9.388177 2.146381 9.745327 5.212951 42 H 1.080777 6.913455 4.802093 8.234462 3.148975 43 H 7.577629 1.081162 9.804316 2.946045 8.441356 44 H 3.134277 8.478482 5.777509 8.573175 1.081169 45 H 9.129551 2.740621 11.320888 2.164256 9.571460 46 H 7.305530 4.027152 8.744229 2.147713 6.984408 47 H 10.875709 5.078810 13.146373 3.409895 10.940111 48 H 9.419729 5.892393 11.023349 3.410798 8.786295 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721006 4.889239 6.811795 6.127480 6.989194 34 H 7.010729 6.408474 8.228721 7.720498 8.544545 35 H 6.183980 4.658811 7.121704 5.839224 6.976733 36 H 7.659740 6.338581 8.713614 7.572275 8.678386 37 H 6.511581 5.577230 7.608510 6.821594 7.746677 38 H 6.870220 5.151957 7.714892 6.226476 7.437780 39 H 8.702324 6.877809 9.572997 7.942250 9.238211 40 H 11.146307 10.185175 12.371091 11.508812 12.540434 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267902 8.513055 10.394506 9.725284 10.605125 43 H 2.929414 4.310474 4.261211 5.311820 5.293567 44 H 9.747153 8.184625 10.470870 9.027863 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303205 3.305283 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216290 3.061735 4.281752 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523081 1.775829 37 H 9.053006 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623819 3.485579 40 H 13.889911 4.520848 6.126349 4.664964 6.461757 41 H 12.858348 5.800980 6.571343 6.164229 5.526215 42 H 11.887137 4.723771 3.643595 2.545261 6.708987 43 H 6.627849 5.173382 4.588807 5.251778 5.931969 44 H 11.133495 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938106 7.036807 6.643060 46 H 4.598775 5.559546 4.387205 5.894401 3.816378 47 H 2.672886 8.958306 7.709240 9.076293 8.137527 48 H 2.673323 8.039369 6.611495 8.245464 6.065142 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662396 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229188 4.223842 43 H 6.849705 5.676358 6.556613 8.259968 9.370426 44 H 7.089795 8.242459 3.651738 4.471454 6.714677 45 H 7.968639 6.712023 7.407878 9.222115 11.204175 46 H 5.511454 4.978107 4.227680 5.849164 9.409803 47 H 9.698664 8.516820 8.751716 10.635862 13.286643 48 H 7.819832 7.242069 6.308666 7.905742 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431054 7.577740 0.000000 44 H 5.418929 4.165960 9.274575 0.000000 45 H 11.589063 9.329979 2.284373 10.237027 0.000000 46 H 8.332396 7.915451 4.775620 7.386159 4.298246 47 H 13.104340 11.234550 4.719093 11.424061 2.460390 48 H 10.350175 10.114496 6.331457 8.976932 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215572838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672699945 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2804 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001014 -0.000001519 -0.000001169 2 9 0.000000664 -0.000000951 0.000000832 3 9 -0.000000587 0.000000911 0.000002148 4 8 -0.000000452 0.000000679 0.000000508 5 7 0.000000155 -0.000000347 0.000002037 6 7 0.000000023 -0.000000204 -0.000001204 7 7 0.000000010 0.000000209 0.000002249 8 7 0.000000302 -0.000000416 0.000003565 9 7 -0.000000664 0.000000821 -0.000002699 10 6 -0.000000089 0.000000052 0.000000436 11 6 0.000000066 -0.000000162 -0.000000551 12 6 0.000000444 -0.000000618 0.000000992 13 6 -0.000000238 0.000000286 0.000000906 14 6 -0.000000367 0.000000507 -0.000001101 15 6 0.000000407 -0.000000503 -0.000000974 16 6 0.000000223 -0.000000186 0.000000934 17 6 -0.000000583 0.000001022 0.000001319 18 6 0.000000345 -0.000000685 -0.000001552 19 6 0.000000095 -0.000000037 0.000001531 20 6 -0.000000760 0.000001269 0.000001585 21 6 0.000000573 -0.000000734 0.000002620 22 6 0.000000868 -0.000001397 -0.000001491 23 6 -0.000000478 0.000000698 0.000001796 24 6 0.000000242 -0.000000345 -0.000001776 25 6 -0.000000082 0.000000264 0.000002990 26 6 0.000000523 -0.000000768 -0.000002259 27 6 -0.000000297 0.000000412 -0.000001611 28 6 0.000000246 -0.000000432 -0.000002622 29 6 -0.000000403 0.000000694 -0.000001742 30 6 -0.000000209 0.000000277 -0.000002295 31 6 -0.000000542 0.000000559 -0.000002471 32 1 0.000000400 -0.000000591 -0.000000522 33 1 0.000000483 -0.000000671 0.000000748 34 1 0.000000783 -0.000001094 0.000000892 35 1 -0.000000657 0.000000909 -0.000001114 36 1 -0.000000519 0.000000761 -0.000000791 37 1 -0.000000258 0.000000313 -0.000001789 38 1 -0.000000455 0.000000716 0.000001071 39 1 -0.000000966 0.000001442 0.000001084 40 1 0.000000338 -0.000000450 0.000001588 41 1 -0.000001201 0.000001834 0.000001819 42 1 0.000000920 -0.000001175 0.000002484 43 1 0.000001227 -0.000001877 -0.000001819 44 1 -0.000000373 0.000000709 0.000003538 45 1 0.000000834 -0.000001335 -0.000002490 46 1 -0.000000541 0.000000705 -0.000001164 47 1 0.000000452 -0.000000800 -0.000002900 48 1 -0.000000916 0.000001250 -0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001209 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 0.000000032 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 45 DE= -1.64D-11 DEPred=-4.56D-11 R= 3.59D-01 Trust test= 3.59D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00134 0.00245 0.00359 0.00377 0.00603 Eigenvalues --- 0.00733 0.01020 0.01309 0.01443 0.01516 Eigenvalues --- 0.01814 0.01888 0.01923 0.02047 0.02061 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02183 0.02197 0.02206 0.02213 0.02223 Eigenvalues --- 0.02244 0.02251 0.02255 0.02270 0.02317 Eigenvalues --- 0.02436 0.02488 0.02513 0.02786 0.04042 Eigenvalues --- 0.04859 0.05125 0.05203 0.05614 0.05642 Eigenvalues --- 0.05686 0.05765 0.06102 0.06674 0.06767 Eigenvalues --- 0.07857 0.08062 0.08477 0.09164 0.12713 Eigenvalues --- 0.14422 0.15337 0.15662 0.15949 0.15990 Eigenvalues --- 0.16000 0.16002 0.16005 0.16005 0.16008 Eigenvalues --- 0.16044 0.16097 0.16226 0.16436 0.17111 Eigenvalues --- 0.17425 0.19527 0.20589 0.21811 0.22171 Eigenvalues --- 0.22635 0.22766 0.23260 0.23912 0.24016 Eigenvalues --- 0.24540 0.24630 0.24901 0.24973 0.25004 Eigenvalues --- 0.25265 0.25460 0.25877 0.26565 0.27498 Eigenvalues --- 0.28006 0.28820 0.29790 0.31381 0.32134 Eigenvalues --- 0.32731 0.33734 0.34202 0.34414 0.34453 Eigenvalues --- 0.34460 0.34621 0.34904 0.35123 0.35342 Eigenvalues --- 0.35359 0.35406 0.35461 0.35520 0.35546 Eigenvalues --- 0.35613 0.35894 0.35934 0.36021 0.36386 Eigenvalues --- 0.36845 0.41055 0.41577 0.42321 0.42798 Eigenvalues --- 0.43132 0.44678 0.44812 0.45289 0.46141 Eigenvalues --- 0.46529 0.46705 0.47338 0.47471 0.47599 Eigenvalues --- 0.49118 0.49284 0.49623 0.49901 0.52208 Eigenvalues --- 0.52631 0.53793 0.55162 0.56460 0.60666 Eigenvalues --- 0.64313 0.66376 1.26110 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.61584347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74576 0.25424 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 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-0.00186 D96 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.952176D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641743 2.626066 2 9 0 -3.561109 -1.002407 1.756596 3 9 0 -6.955650 -0.902763 -1.472375 4 8 0 -0.769953 0.268950 -1.209484 5 7 0 -2.130620 1.985610 0.760069 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849554 2.695017 -0.354476 8 7 0 -3.718486 3.485798 0.630265 9 7 0 8.607270 0.942445 -1.740273 10 6 0 -1.496286 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302044 12 6 0 -1.374065 0.792763 1.062287 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802686 -2.538964 -0.892608 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794985 0.471494 17 6 0 -3.418633 -0.215436 -1.772593 18 6 0 2.653128 -0.967866 1.079331 19 6 0 -5.274815 -0.964055 0.165431 20 6 0 -4.753959 -0.374368 -2.131858 21 6 0 -3.251885 2.459107 1.323201 22 6 0 2.408397 -1.239982 2.402976 23 6 0 -5.662019 -0.746226 -1.150356 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830403 3.583200 -0.386460 26 6 0 5.137019 -0.648868 1.222023 27 6 0 3.977536 -0.103087 -0.828211 28 6 0 6.339014 -0.258813 0.653338 29 6 0 5.174328 0.288145 -1.408385 30 6 0 6.362763 0.213454 -0.667794 31 6 0 7.599857 0.615097 -1.259173 32 1 0 -1.534430 -2.011543 1.065254 33 1 0 -0.322355 1.061074 1.186855 34 1 0 -1.753686 0.384204 1.997447 35 1 0 -0.131601 -2.137465 -1.653281 36 1 0 -1.793621 -2.675190 -1.333735 37 1 0 -0.427012 -3.514973 -0.574563 38 1 0 -0.980845 1.219559 -1.284093 39 1 0 -2.686654 0.069168 -2.520299 40 1 0 -5.989028 -1.252769 0.927829 41 1 0 -5.091590 -0.214704 -3.150118 42 1 0 -3.676767 2.036308 2.222532 43 1 0 3.091390 -1.215988 3.240745 44 1 0 -2.896497 4.326360 -1.168938 45 1 0 5.135847 -1.027340 2.239271 46 1 0 3.051000 -0.047924 -1.389652 47 1 0 7.261728 -0.321996 1.221118 48 1 0 5.196962 0.653344 -2.430194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998508 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814238 7 N 5.872959 4.588789 6.345544 2.789691 1.350727 8 N 7.093368 4.630051 5.844638 4.735676 2.188316 9 N 9.346144 12.809372 15.674216 9.416350 11.074393 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942034 4.299520 5.631092 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881790 3.502218 5.730209 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805710 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078465 6.592801 25 C 7.018093 5.114139 6.190375 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453444 7.744189 27 C 4.966229 8.020049 10.981302 4.777283 6.647921 28 C 6.078595 9.989122 13.478925 7.367907 8.762621 29 C 6.285157 9.380325 12.188467 5.947639 7.806782 30 C 6.760331 10.287819 13.389302 7.153471 8.793002 31 C 8.185126 11.673832 14.635988 8.377112 10.031841 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967610 6.937209 2.528889 5.178811 36 H 4.822859 3.933492 5.459603 3.119502 5.120609 37 H 3.893303 4.644336 7.088923 3.852117 5.911001 38 H 5.147890 4.565160 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076404 5.748178 4.832375 2.128835 43 H 2.450049 6.819388 11.102010 6.076146 6.608583 44 H 7.960988 6.115245 6.626653 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960801 8.004214 46 H 4.891119 7.384436 10.043437 3.838300 5.967055 47 H 6.783149 10.857417 14.481921 8.412190 9.682655 48 H 7.108836 9.847565 12.289218 6.102620 8.102233 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692854 12.806731 0.000000 10 C 3.188372 2.945577 4.382088 10.300608 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368404 1.549739 13 C 4.629671 3.311498 4.123610 11.727963 1.531760 14 C 3.005464 5.364707 6.864313 10.069062 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289139 12.852689 2.570415 17 C 5.439415 3.597750 4.422982 12.081560 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830556 5.038999 4.737026 14.141384 3.860864 20 C 6.781786 4.584296 4.858231 13.431670 3.839634 21 C 6.057990 2.199269 1.323619 12.341990 3.506263 22 C 2.314644 6.420117 7.938148 7.768882 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701744 8.668234 5.391895 5.480412 25 C 6.427167 1.323615 1.353480 11.816377 4.038949 26 C 3.734122 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481419 8.616031 4.833160 5.522535 28 C 4.869353 8.763188 10.732006 3.509612 7.872063 29 C 4.210899 7.499246 9.667637 3.510463 6.815531 30 C 5.062683 8.584781 10.678237 2.592191 7.890979 31 C 6.457319 9.717815 11.828600 1.163398 9.206843 32 H 3.327859 4.926119 5.931279 10.929369 2.141607 33 H 2.988709 2.716211 4.209843 9.397891 2.164734 34 H 4.010819 3.298573 3.917844 11.028671 2.202753 35 H 2.762647 5.290665 7.049922 9.266136 2.817750 36 H 4.039089 5.459047 6.746863 11.019578 2.762498 37 H 3.254072 6.374640 7.829189 10.141287 3.496985 38 H 3.749036 1.948286 4.036741 9.602961 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575113 5.862129 5.262882 14.999656 4.724600 41 H 7.517906 5.176184 5.465384 13.819748 4.711254 42 H 6.393843 3.227006 2.153619 12.953684 3.906305 43 H 3.358371 7.254963 8.677315 7.739141 5.765306 44 H 7.140349 2.102550 2.149266 12.004747 4.873283 45 H 4.093166 8.329423 10.067597 5.636276 7.080754 46 H 2.450287 5.710582 7.898936 5.654725 4.728213 47 H 5.836451 9.726270 11.636730 3.489861 8.858521 48 H 4.844868 7.624332 9.842480 3.491385 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524082 3.400158 5.990752 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515808 6.979309 5.317811 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153294 6.670684 8.285594 6.582113 4.722029 27 C 5.198003 5.745969 6.965659 5.365461 4.114059 28 C 7.343012 7.795167 9.378955 7.654601 5.969861 29 C 6.559490 7.017144 8.230600 6.631988 5.499620 30 C 7.520443 7.949042 9.357853 7.679192 6.297676 31 C 8.893681 9.271031 10.651391 8.982494 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447749 4.797356 7.182833 6.978976 45 H 6.339487 6.861269 8.568465 6.881849 4.849367 46 H 4.542865 5.128348 6.104224 4.615541 3.705919 47 H 8.284969 8.708893 10.371854 8.626561 6.868451 48 H 7.024474 7.442799 8.469454 6.967839 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094500 6.831750 4.141342 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595901 4.086199 7.275291 5.192038 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447742 27 C 8.047288 7.457064 2.478026 9.345298 8.832445 28 C 10.288508 10.054785 3.777563 11.645447 11.437863 29 C 9.363066 8.615406 3.758024 10.640935 9.976633 30 C 10.408471 9.852930 4.267242 11.726636 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719568 34 H 2.910734 4.164711 4.700111 4.191949 5.160254 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980545 5.339608 4.158629 3.833325 37 H 4.559699 4.612160 4.325549 5.527746 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338933 4.593257 7.099263 3.973361 5.092387 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476806 4.611393 7.992614 5.951926 5.145311 45 H 9.243343 9.483321 2.740966 10.615399 10.832423 46 H 7.267106 6.483121 2.664670 8.519200 7.846962 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689694 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848510 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229294 7.992563 0.000000 26 C 8.946702 3.031410 11.056984 1.403410 9.163920 27 C 7.966050 3.767664 9.666356 1.403456 7.754476 28 C 9.991054 4.412899 12.145604 2.424964 9.996022 29 C 9.120072 4.950962 10.888660 2.425607 8.716504 30 C 10.072164 5.213359 12.072665 2.799705 9.795337 31 C 11.306164 6.618452 13.332007 4.228497 10.879412 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772376 6.102532 4.616809 3.889311 34 H 2.646589 4.486131 5.144085 5.965875 4.132300 35 H 6.302706 4.869320 5.724859 4.861527 6.450921 36 H 5.962118 5.803428 4.326550 6.374323 6.414023 37 H 6.875395 4.699028 5.950025 5.372813 7.496381 38 H 3.673157 5.579496 5.078935 5.530393 3.132636 39 H 4.561118 7.205002 3.375561 7.307940 4.113679 40 H 4.628855 8.526017 2.163879 9.961497 5.923754 41 H 5.526696 9.388176 2.146381 9.745326 5.212950 42 H 1.080777 6.913455 4.802093 8.234469 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441353 44 H 3.134277 8.478480 5.777507 8.573182 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571451 46 H 7.305555 4.027153 8.744231 2.147713 6.984437 47 H 10.875708 5.078810 13.146372 3.409895 10.940108 48 H 9.419755 5.892395 11.023351 3.410798 8.786325 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810998 6.132633 8.076686 7.510985 8.385686 33 H 5.721006 4.889256 6.811798 6.127497 6.989205 34 H 7.010730 6.408487 8.228724 7.720511 8.544554 35 H 6.183983 4.658803 7.121705 5.839215 6.976730 36 H 7.659742 6.338574 8.713615 7.572267 8.678383 37 H 6.511583 5.577217 7.608510 6.821581 7.746670 38 H 6.870218 5.151967 7.714892 6.226487 7.437785 39 H 8.702322 6.877810 9.572995 7.942250 9.238210 40 H 11.146308 10.185178 12.371092 11.508816 12.540437 41 H 11.132321 9.362306 12.046864 10.424757 11.728062 42 H 9.267902 8.513072 10.394509 9.725302 10.605137 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747152 8.184645 10.470872 9.027886 10.144014 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216286 3.061735 4.281753 4.724171 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.052999 2.485091 4.904463 4.855809 1.774381 38 H 8.602003 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507414 4.623820 3.485577 40 H 13.889914 4.520848 6.126349 4.664964 6.461755 41 H 12.858346 5.800981 6.571342 6.164229 5.526213 42 H 11.887151 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251777 5.931971 44 H 11.133511 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843944 5.938099 7.036803 6.643067 46 H 4.598774 5.559544 4.387230 5.894419 3.816363 47 H 2.672886 8.958307 7.709239 9.076293 8.137530 48 H 2.673323 8.039367 6.611517 8.245481 6.065129 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196086 7.014369 4.497942 5.229188 4.223842 43 H 6.849705 5.676360 6.556610 8.259966 9.370428 44 H 7.089795 8.242460 3.651739 4.471454 6.714675 45 H 7.968645 6.712032 7.407872 9.222112 11.204175 46 H 5.511442 4.978088 4.227698 5.849166 9.409807 47 H 9.698667 8.516824 8.751713 10.635860 13.286643 48 H 7.819822 7.242052 6.308681 7.905744 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577739 0.000000 44 H 5.418927 4.165960 9.274573 0.000000 45 H 11.589062 9.329972 2.284369 10.237018 0.000000 46 H 8.332396 7.915474 4.775623 7.386189 4.298246 47 H 13.104338 11.234549 4.719092 11.424058 2.460389 48 H 10.350174 10.114520 6.331460 8.976965 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214058776 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671185901 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3386. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3186 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3386. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000961 -0.000001466 -0.000001198 2 9 0.000000661 -0.000000948 0.000000797 3 9 -0.000000560 0.000000916 0.000002159 4 8 -0.000000431 0.000000666 0.000000448 5 7 0.000000386 -0.000000494 0.000001993 6 7 0.000000097 -0.000000160 -0.000001146 7 7 -0.000000080 0.000000203 0.000002148 8 7 0.000000353 -0.000000361 0.000003289 9 7 -0.000000639 0.000000839 -0.000002709 10 6 -0.000000012 0.000000056 0.000000482 11 6 0.000000121 -0.000000162 -0.000000518 12 6 0.000000440 -0.000000622 0.000000978 13 6 -0.000000156 0.000000302 0.000000940 14 6 -0.000000366 0.000000493 -0.000001096 15 6 0.000000316 -0.000000574 -0.000000951 16 6 0.000000158 -0.000000233 0.000001138 17 6 -0.000000697 0.000001038 0.000001152 18 6 0.000000431 -0.000000645 -0.000001514 19 6 0.000000053 -0.000000026 0.000001473 20 6 -0.000000826 0.000001247 0.000001624 21 6 0.000000491 -0.000000598 0.000002625 22 6 0.000000921 -0.000001423 -0.000001611 23 6 -0.000000418 0.000000719 0.000001745 24 6 0.000000168 -0.000000349 -0.000001797 25 6 -0.000000170 0.000000324 0.000003246 26 6 0.000000452 -0.000000784 -0.000002289 27 6 -0.000000319 0.000000390 -0.000001527 28 6 0.000000251 -0.000000498 -0.000002468 29 6 -0.000000582 0.000000702 -0.000001793 30 6 -0.000000258 0.000000261 -0.000002256 31 6 -0.000000369 0.000000609 -0.000002557 32 1 0.000000379 -0.000000586 -0.000000522 33 1 0.000000488 -0.000000671 0.000000743 34 1 0.000000764 -0.000001119 0.000000913 35 1 -0.000000646 0.000000918 -0.000001128 36 1 -0.000000540 0.000000760 -0.000000799 37 1 -0.000000260 0.000000318 -0.000001787 38 1 -0.000000463 0.000000734 0.000001096 39 1 -0.000000932 0.000001442 0.000001081 40 1 0.000000349 -0.000000447 0.000001597 41 1 -0.000001184 0.000001829 0.000001843 42 1 0.000000882 -0.000001221 0.000002581 43 1 0.000001227 -0.000001881 -0.000001833 44 1 -0.000000358 0.000000655 0.000003570 45 1 0.000000846 -0.000001354 -0.000002503 46 1 -0.000000510 0.000000727 -0.000001156 47 1 0.000000480 -0.000000811 -0.000002912 48 1 -0.000000898 0.000001285 -0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000018 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 46 DE= 3.59D-11 DEPred=-4.95D-12 R=-7.25D+00 Trust test=-7.25D+00 RLast= 2.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00154 0.00259 0.00353 0.00376 0.00595 Eigenvalues --- 0.00737 0.01017 0.01245 0.01432 0.01516 Eigenvalues --- 0.01815 0.01887 0.01912 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02165 0.02172 Eigenvalues --- 0.02183 0.02197 0.02207 0.02213 0.02223 Eigenvalues --- 0.02244 0.02251 0.02256 0.02270 0.02312 Eigenvalues --- 0.02434 0.02487 0.02512 0.02786 0.04044 Eigenvalues --- 0.04860 0.05130 0.05198 0.05595 0.05641 Eigenvalues --- 0.05686 0.05763 0.06084 0.06664 0.06766 Eigenvalues --- 0.07829 0.08060 0.08468 0.09162 0.12714 Eigenvalues --- 0.14246 0.15259 0.15672 0.15943 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16048 0.16098 0.16229 0.16428 0.17121 Eigenvalues --- 0.17374 0.19581 0.20580 0.21709 0.22173 Eigenvalues --- 0.22621 0.22753 0.23240 0.23899 0.23995 Eigenvalues --- 0.24526 0.24636 0.24897 0.24970 0.25001 Eigenvalues --- 0.25274 0.25458 0.25869 0.26564 0.27497 Eigenvalues --- 0.28007 0.28807 0.29792 0.31379 0.32096 Eigenvalues --- 0.32716 0.33651 0.34200 0.34404 0.34453 Eigenvalues --- 0.34458 0.34624 0.34905 0.35124 0.35342 Eigenvalues --- 0.35360 0.35398 0.35462 0.35522 0.35549 Eigenvalues --- 0.35621 0.35894 0.35933 0.36026 0.36393 Eigenvalues --- 0.36891 0.41030 0.41595 0.42319 0.42791 Eigenvalues --- 0.43186 0.44694 0.44801 0.45246 0.46065 Eigenvalues --- 0.46490 0.46530 0.47198 0.47454 0.47591 Eigenvalues --- 0.48916 0.49244 0.49507 0.49859 0.52185 Eigenvalues --- 0.52677 0.53769 0.55137 0.56501 0.60552 Eigenvalues --- 0.64187 0.66367 1.26053 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-4.13312049D-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= 1.53745641D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.023900D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626066 2 9 0 -3.561107 -1.002400 1.756601 3 9 0 -6.955654 -0.902760 -1.472364 4 8 0 -0.769954 0.268939 -1.209491 5 7 0 -2.130612 1.985611 0.760057 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849545 2.695012 -0.354490 8 7 0 -3.718472 3.485803 0.630250 9 7 0 8.607264 0.942469 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374059 0.792762 1.062280 13 6 0 -2.971539 -0.418623 -0.465977 14 6 0 -0.802689 -2.538973 -0.892603 15 6 0 0.487235 -1.411448 0.912908 16 6 0 -3.933903 -0.794982 0.471498 17 6 0 -3.418636 -0.215443 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964049 0.165439 20 6 0 -4.753963 -0.374373 -2.131853 21 6 0 -3.251875 2.459114 1.323190 22 6 0 2.408397 -1.239991 2.402976 23 6 0 -5.662022 -0.746225 -1.150348 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830391 3.583199 -0.386476 26 6 0 5.137020 -0.648892 1.222016 27 6 0 3.977529 -0.103058 -0.828199 28 6 0 6.339014 -0.258831 0.653333 29 6 0 5.174319 0.288179 -1.408372 30 6 0 6.362758 0.213466 -0.667789 31 6 0 7.599851 0.615115 -1.259165 32 1 0 -1.534433 -2.011544 1.065257 33 1 0 -0.322349 1.061072 1.186845 34 1 0 -1.753680 0.384209 1.997441 35 1 0 -0.131603 -2.137477 -1.653277 36 1 0 -1.793625 -2.675198 -1.333730 37 1 0 -0.427018 -3.514981 -0.574555 38 1 0 -0.980842 1.219549 -1.284101 39 1 0 -2.686658 0.069156 -2.520301 40 1 0 -5.989028 -1.252758 0.927840 41 1 0 -5.091596 -0.214712 -3.150113 42 1 0 -3.676756 2.036320 2.222522 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896483 4.326356 -1.168956 45 1 0 5.135851 -1.027387 2.239256 46 1 0 3.050989 -0.047879 -1.389634 47 1 0 7.261731 -0.322032 1.221107 48 1 0 5.196950 0.653400 -2.430173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998514 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814231 7 N 5.872966 4.588791 6.345546 2.789691 1.350728 8 N 7.093374 4.630053 5.844640 4.735676 2.188316 9 N 9.346143 12.809364 15.674216 9.416346 11.074372 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594293 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594156 18 C 2.537153 6.251126 9.942034 4.299521 5.631086 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881796 3.502220 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042688 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592790 25 C 7.018099 5.114141 6.190378 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453447 7.744190 27 C 4.966228 8.020039 10.981300 4.777275 6.647893 28 C 6.078595 9.989118 13.478925 7.367909 8.762618 29 C 6.285156 9.380315 12.188465 5.947631 7.806752 30 C 6.760330 10.287812 13.389301 7.153467 8.792984 31 C 8.185126 11.673825 14.635988 8.377108 10.031821 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287761 2.290737 6.384071 3.356400 2.058564 35 H 4.398900 4.967611 6.937213 2.528889 5.178810 36 H 4.822857 3.933496 5.459606 3.119500 5.120609 37 H 3.893298 4.644337 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775825 3.076406 5.748177 4.832375 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608586 44 H 7.960994 6.115247 6.626657 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960808 8.004227 46 H 4.891118 7.384424 10.043434 3.838285 5.967013 47 H 6.783149 10.857415 14.481922 8.412194 9.682658 48 H 7.108835 9.847553 12.289216 6.102608 8.102192 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692831 12.806703 0.000000 10 C 3.188369 2.945577 4.382088 10.300602 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368388 1.549739 13 C 4.629670 3.311499 4.123611 11.727960 1.531760 14 C 3.005467 5.364706 6.864314 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148116 4.289141 12.852684 2.570415 17 C 5.439415 3.597751 4.422983 12.081559 2.544528 18 C 1.375640 5.978846 7.786793 6.859392 4.379809 19 C 6.830554 5.039001 4.737028 14.141380 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057982 2.199269 1.323619 12.341966 3.506263 22 C 2.314645 6.420120 7.938149 7.768881 4.752061 23 C 7.359679 5.197161 4.985777 14.380967 4.327050 24 C 2.448461 6.701733 8.668222 5.391895 5.480408 25 C 6.427160 1.323615 1.353480 11.816350 4.038950 26 C 3.734120 7.904376 9.791100 4.832196 6.778505 27 C 2.826806 6.481388 8.615999 4.833160 5.522526 28 C 4.869352 8.763184 10.732001 3.509612 7.872062 29 C 4.210901 7.499213 9.667602 3.510463 6.815522 30 C 5.062683 8.584763 10.678216 2.592191 7.890974 31 C 6.457319 9.717793 11.828575 1.163398 9.206837 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988700 2.716211 4.209843 9.397873 2.164734 34 H 4.010812 3.298573 3.917845 11.028656 2.202753 35 H 2.762649 5.290664 7.049923 9.266144 2.817750 36 H 4.039091 5.459047 6.746865 11.019585 2.762498 37 H 3.254077 6.374640 7.829190 10.141300 3.496985 38 H 3.749032 1.948285 4.036740 9.602949 1.929583 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575111 5.862131 5.262884 14.999651 4.724600 41 H 7.517907 5.176186 5.465385 13.819750 4.711254 42 H 6.393836 3.227006 2.153618 12.953661 3.906305 43 H 3.358371 7.254967 8.677317 7.739139 5.765309 44 H 7.140341 2.102550 2.149265 12.004719 4.873284 45 H 4.093163 8.329437 10.067612 5.636276 7.080757 46 H 2.450291 5.710535 7.898889 5.654725 4.728199 47 H 5.836450 9.726274 11.636734 3.489862 8.858522 48 H 4.844870 7.624286 9.842431 3.491385 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395263 5.858882 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135269 26 C 6.153292 6.670685 8.285594 6.582110 4.722028 27 C 5.198005 5.745946 6.965653 5.365474 4.114060 28 C 7.343011 7.795164 9.378954 7.654600 5.969860 29 C 6.559492 7.017121 8.230594 6.632001 5.499621 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271016 10.651387 8.982501 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708383 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797358 7.182833 6.978975 45 H 6.339483 6.861278 8.568468 6.881838 4.849364 46 H 4.542869 5.128315 6.104215 4.615564 3.705922 47 H 8.284968 8.708895 10.371855 8.626556 6.868450 48 H 7.024477 7.442769 8.469446 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094500 6.831744 4.141343 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083719 25 C 4.595904 4.086201 7.275286 5.192041 4.733798 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363059 8.615404 3.758024 10.640929 9.976632 30 C 10.408466 9.852930 4.267242 11.726633 11.228113 31 C 11.747811 11.061668 5.696007 13.049150 12.424065 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164710 4.700105 4.191948 5.160253 35 H 4.557900 3.809598 4.073064 5.580080 4.970290 36 H 3.372662 2.980546 5.339609 4.158633 3.833327 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982591 2.870656 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593256 7.099257 3.973361 5.092386 43 H 7.563116 8.277385 2.219312 8.917084 9.545821 44 H 5.476809 4.611395 7.992609 5.951930 5.145314 45 H 9.243344 9.483323 2.740965 10.615399 10.832425 46 H 7.267097 6.483116 2.664671 8.519193 7.846959 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229297 7.992551 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163922 27 C 7.966020 3.767663 9.666353 1.403456 7.754443 28 C 9.991050 4.412899 12.145604 2.424964 9.996018 29 C 9.120040 4.950960 10.888658 2.425607 8.716468 30 C 10.072144 5.213358 12.072663 2.799705 9.795316 31 C 11.306142 6.618451 13.332006 4.228497 10.879387 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772378 6.102532 4.616798 3.889311 34 H 2.646589 4.486131 5.144083 5.965866 4.132300 35 H 6.302706 4.869319 5.724863 4.861530 6.450921 36 H 5.962120 5.803428 4.326553 6.374325 6.414024 37 H 6.875396 4.699026 5.950027 5.372819 7.496382 38 H 3.673156 5.579500 5.078937 5.530388 3.132636 39 H 4.561117 7.205005 3.375561 7.307942 4.113680 40 H 4.628856 8.526015 2.163880 9.961494 5.923757 41 H 5.526695 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913455 4.802092 8.234458 3.148975 43 H 7.577630 1.081162 9.804316 2.946045 8.441357 44 H 3.134277 8.478483 5.777511 8.573171 1.081169 45 H 9.129556 2.740622 11.320889 2.164255 9.571466 46 H 7.305513 4.027151 8.744227 2.147713 6.984389 47 H 10.875711 5.078810 13.146373 3.409895 10.940112 48 H 9.419712 5.892392 11.023347 3.410798 8.786275 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721007 4.889228 6.811794 6.127469 6.989188 34 H 7.010730 6.408466 8.228720 7.720490 8.544541 35 H 6.183979 4.658818 7.121703 5.839230 6.976736 36 H 7.659738 6.338586 8.713614 7.572280 8.678389 37 H 6.511578 5.577238 7.608509 6.821602 7.746681 38 H 6.870221 5.151949 7.714892 6.226469 7.437776 39 H 8.702325 6.877808 9.572997 7.942249 9.238211 40 H 11.146306 10.185172 12.371090 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267903 8.513044 10.394505 9.725273 10.605118 43 H 2.929415 4.310472 4.261211 5.311819 5.293566 44 H 9.747154 8.184611 10.470868 9.027848 10.143992 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303198 3.305283 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601992 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623819 3.485580 40 H 13.889909 4.520847 6.126348 4.664963 6.461758 41 H 12.858349 5.800980 6.571343 6.164228 5.526217 42 H 11.887130 4.723771 3.643595 2.545261 6.708987 43 H 6.627849 5.173382 4.588808 5.251778 5.931969 44 H 11.133485 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843940 5.938112 7.036811 6.643055 46 H 4.598775 5.559547 4.387188 5.894390 3.816389 47 H 2.672886 8.958305 7.709242 9.076294 8.137525 48 H 2.673323 8.039370 6.611481 8.245453 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662397 2.400291 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736813 2.502194 4.302630 42 H 6.196088 7.014370 4.497941 5.229187 4.223842 43 H 6.849704 5.676357 6.556614 8.259970 9.370426 44 H 7.089796 8.242460 3.651738 4.471455 6.714679 45 H 7.968635 6.712016 7.407881 9.222116 11.204175 46 H 5.511462 4.978121 4.227668 5.849162 9.409800 47 H 9.698662 8.516817 8.751717 10.635863 13.286642 48 H 7.819840 7.242081 6.308655 7.905741 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274576 0.000000 45 H 11.589064 9.329985 2.284375 10.237034 0.000000 46 H 8.332396 7.915435 4.775618 7.386139 4.298246 47 H 13.104341 11.234552 4.719094 11.424063 2.460390 48 H 10.350175 10.114480 6.331455 8.976911 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216414676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673541786 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 245. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1273 578. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001017 -0.000001563 -0.000001150 2 9 0.000000663 -0.000000947 0.000000816 3 9 -0.000000557 0.000000913 0.000002158 4 8 -0.000000434 0.000000675 0.000000540 5 7 0.000000254 -0.000000387 0.000001997 6 7 0.000000097 -0.000000205 -0.000001198 7 7 -0.000000013 0.000000240 0.000002324 8 7 0.000000341 -0.000000328 0.000003545 9 7 -0.000000679 0.000000821 -0.000002692 10 6 -0.000000075 0.000000079 0.000000400 11 6 0.000000047 -0.000000174 -0.000000533 12 6 0.000000409 -0.000000580 0.000001008 13 6 -0.000000240 0.000000270 0.000000926 14 6 -0.000000362 0.000000506 -0.000001110 15 6 0.000000379 -0.000000469 -0.000000963 16 6 0.000000208 -0.000000199 0.000000951 17 6 -0.000000597 0.000001018 0.000001302 18 6 0.000000344 -0.000000706 -0.000001564 19 6 0.000000138 -0.000000038 0.000001562 20 6 -0.000000751 0.000001276 0.000001586 21 6 0.000000542 -0.000000745 0.000002592 22 6 0.000000883 -0.000001347 -0.000001557 23 6 -0.000000522 0.000000699 0.000001757 24 6 0.000000208 -0.000000347 -0.000001764 25 6 -0.000000142 0.000000210 0.000002965 26 6 0.000000474 -0.000000773 -0.000002269 27 6 -0.000000298 0.000000392 -0.000001578 28 6 0.000000257 -0.000000478 -0.000002483 29 6 -0.000000555 0.000000697 -0.000001815 30 6 -0.000000307 0.000000245 -0.000002242 31 6 -0.000000333 0.000000618 -0.000002566 32 1 0.000000401 -0.000000593 -0.000000532 33 1 0.000000479 -0.000000683 0.000000746 34 1 0.000000792 -0.000001090 0.000000902 35 1 -0.000000651 0.000000910 -0.000001124 36 1 -0.000000520 0.000000765 -0.000000788 37 1 -0.000000259 0.000000313 -0.000001784 38 1 -0.000000470 0.000000710 0.000001056 39 1 -0.000000969 0.000001443 0.000001078 40 1 0.000000323 -0.000000451 0.000001584 41 1 -0.000001199 0.000001833 0.000001820 42 1 0.000000918 -0.000001198 0.000002523 43 1 0.000001209 -0.000001883 -0.000001815 44 1 -0.000000363 0.000000704 0.000003543 45 1 0.000000850 -0.000001324 -0.000002503 46 1 -0.000000518 0.000000704 -0.000001160 47 1 0.000000475 -0.000000793 -0.000002907 48 1 -0.000000892 0.000001260 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000030 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 47 DE= -4.05D-11 DEPred=-2.02D-12 R= 2.00D+01 Trust test= 2.00D+01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00246 0.00359 0.00381 0.00600 Eigenvalues --- 0.00733 0.01021 0.01290 0.01435 0.01516 Eigenvalues --- 0.01814 0.01889 0.01917 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02173 Eigenvalues --- 0.02183 0.02197 0.02206 0.02213 0.02223 Eigenvalues --- 0.02244 0.02252 0.02255 0.02270 0.02324 Eigenvalues --- 0.02435 0.02489 0.02513 0.02786 0.04045 Eigenvalues --- 0.04860 0.05128 0.05204 0.05606 0.05642 Eigenvalues --- 0.05686 0.05768 0.06104 0.06673 0.06769 Eigenvalues --- 0.07845 0.08064 0.08474 0.09164 0.12709 Eigenvalues --- 0.14342 0.15311 0.15625 0.15948 0.15990 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16046 0.16098 0.16231 0.16433 0.17124 Eigenvalues --- 0.17405 0.19566 0.20576 0.21787 0.22173 Eigenvalues --- 0.22632 0.22763 0.23234 0.23898 0.24007 Eigenvalues --- 0.24534 0.24641 0.24901 0.24970 0.25002 Eigenvalues --- 0.25271 0.25471 0.25873 0.26573 0.27484 Eigenvalues --- 0.28022 0.28816 0.29799 0.31393 0.32131 Eigenvalues --- 0.32730 0.33714 0.34199 0.34390 0.34453 Eigenvalues --- 0.34457 0.34626 0.34904 0.35108 0.35342 Eigenvalues --- 0.35360 0.35400 0.35463 0.35522 0.35550 Eigenvalues --- 0.35619 0.35895 0.35937 0.36029 0.36390 Eigenvalues --- 0.36900 0.41153 0.41605 0.42320 0.42797 Eigenvalues --- 0.43108 0.44690 0.44818 0.45282 0.46136 Eigenvalues --- 0.46530 0.46625 0.47277 0.47456 0.47605 Eigenvalues --- 0.49039 0.49264 0.49583 0.49889 0.52161 Eigenvalues --- 0.52675 0.53795 0.55172 0.56493 0.60617 Eigenvalues --- 0.64173 0.66428 1.26114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-2.00206553D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.36630945D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 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 0.000379 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.880507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641714 2.626066 2 9 0 -3.561115 -1.002421 1.756585 3 9 0 -6.955639 -0.902768 -1.472403 4 8 0 -0.769950 0.268979 -1.209466 5 7 0 -2.130640 1.985608 0.760099 6 7 0 1.554268 -1.071632 0.258282 7 7 0 -1.849577 2.695030 -0.354436 8 7 0 -3.718526 3.485774 0.630300 9 7 0 8.607289 0.942383 -1.740295 10 6 0 -1.496287 -0.218669 -0.105495 11 6 0 -0.874459 -1.586265 0.302039 12 6 0 -1.374076 0.792763 1.062307 13 6 0 -2.971536 -0.418612 -0.465980 14 6 0 -0.802676 -2.538942 -0.892622 15 6 0 0.487240 -1.411430 0.912903 16 6 0 -3.933904 -0.794991 0.471483 17 6 0 -3.418625 -0.215418 -1.772595 18 6 0 2.653132 -0.967855 1.079328 19 6 0 -5.274813 -0.964065 0.165411 20 6 0 -4.753947 -0.374353 -2.131869 21 6 0 -3.251917 2.459083 1.323228 22 6 0 2.408396 -1.239956 2.402976 23 6 0 -5.662012 -0.746227 -1.150376 24 6 0 3.939751 -0.572673 0.493810 25 6 0 -2.830438 3.583199 -0.386419 26 6 0 5.137017 -0.648811 1.222039 27 6 0 3.977556 -0.103158 -0.828240 28 6 0 6.339015 -0.258771 0.653350 29 6 0 5.174350 0.288057 -1.408420 30 6 0 6.362776 0.213423 -0.667809 31 6 0 7.599873 0.615049 -1.259192 32 1 0 -1.534424 -2.011542 1.065245 33 1 0 -0.322369 1.061082 1.186878 34 1 0 -1.753694 0.384193 1.997462 35 1 0 -0.131593 -2.137432 -1.653291 36 1 0 -1.793611 -2.675168 -1.333750 37 1 0 -0.426997 -3.514951 -0.574586 38 1 0 -0.980852 1.219586 -1.284069 39 1 0 -2.686644 0.069198 -2.520296 40 1 0 -5.989029 -1.252791 0.927803 41 1 0 -5.091574 -0.214682 -3.150129 42 1 0 -3.676797 2.036268 2.222551 43 1 0 3.091386 -1.215957 3.240747 44 1 0 -2.896537 4.326366 -1.168889 45 1 0 5.135836 -1.027223 2.239310 46 1 0 3.051026 -0.048039 -1.389696 47 1 0 7.261721 -0.321909 1.221147 48 1 0 5.196994 0.653200 -2.430249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549438 4.266676 6.301180 0.000000 5 N 4.998485 3.459417 6.050405 2.945756 0.000000 6 N 2.562240 5.330746 8.685754 3.058352 4.814258 7 N 5.872937 4.588782 6.345539 2.789694 1.350727 8 N 7.093345 4.630032 5.844618 4.735674 2.188317 9 N 9.346146 12.809391 15.674218 9.416362 11.074449 10 C 3.816977 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813933 12 C 3.594265 2.913392 6.360301 2.408375 1.444506 13 C 4.996785 2.372390 4.137678 2.423330 2.826773 14 C 3.952543 4.121672 6.393134 2.825930 4.996651 15 C 1.749683 4.155510 7.832297 2.984754 4.291447 16 C 5.232138 1.354064 3.594606 3.737409 3.326679 17 C 6.231263 3.618673 3.615665 2.750861 3.594157 18 C 2.537153 6.251139 9.942035 4.299515 5.631103 19 C 6.550695 2.338817 2.347631 4.868724 4.352016 20 C 7.391091 4.115507 2.358297 4.139678 4.562306 21 C 5.881768 3.502202 5.730197 4.167884 1.341102 22 C 1.712961 6.009103 10.139893 5.042669 5.805700 23 C 7.502192 3.595807 1.342267 4.996639 4.856276 24 C 3.976362 7.618548 11.076303 5.078466 6.592826 25 C 7.018070 5.114125 6.190359 3.988367 2.087228 26 C 4.704354 8.721713 12.391806 6.453435 7.744185 27 C 4.966232 8.020072 10.981306 4.777304 6.647994 28 C 6.078596 9.989130 13.478924 7.367903 8.762630 29 C 6.285159 9.380349 12.188470 5.947659 7.806858 30 C 6.760333 10.287836 13.389303 7.153479 8.793047 31 C 8.185128 11.673851 14.635989 8.377123 10.031892 32 H 2.798068 2.367225 6.087578 3.310515 4.052875 33 H 3.247162 3.882279 7.411394 2.563244 2.075267 34 H 3.287734 2.290741 6.384079 3.356399 2.058564 35 H 4.398910 4.967608 6.937198 2.528892 5.178813 36 H 4.822867 3.933487 5.459594 3.119508 5.120608 37 H 3.893320 4.644336 7.088917 3.852118 5.911001 38 H 5.147872 4.565156 6.343338 0.976575 2.467271 39 H 6.424904 4.494973 4.501902 2.330644 3.839630 40 H 6.968560 2.577660 2.611099 5.841445 5.040091 41 H 8.343922 5.199874 2.600571 4.761989 5.375713 42 H 5.775797 3.076385 5.748167 4.832372 2.128834 43 H 2.450047 6.819392 11.102009 6.076130 6.608570 44 H 7.960966 6.115231 6.626635 4.581093 3.128377 45 H 4.437413 8.710373 12.648956 6.960784 8.004180 46 H 4.891122 7.384466 10.043443 3.838338 5.967160 47 H 6.783149 10.857420 14.481918 8.412180 9.682647 48 H 7.108839 9.847596 12.289223 6.102652 8.102336 6 7 8 9 10 6 N 0.000000 7 N 5.113641 0.000000 8 N 6.979306 2.255649 0.000000 9 N 7.602347 10.692915 12.806806 0.000000 10 C 3.188380 2.945577 4.382082 10.300624 0.000000 11 C 2.483038 4.439741 5.824264 10.023410 1.556622 12 C 3.563372 2.419066 3.596580 10.368443 1.549739 13 C 4.629675 3.311495 4.123597 11.727974 1.531759 14 C 3.005456 5.364709 6.864304 10.069043 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499275 4.148109 4.289121 12.852703 2.570414 17 C 5.439415 3.597748 4.422971 12.081563 2.544528 18 C 1.375641 5.978862 7.786814 6.859393 4.379813 19 C 6.830560 5.038994 4.737005 14.141394 3.860863 20 C 6.781785 4.584293 4.858216 13.431671 3.839633 21 C 6.058009 2.199269 1.323619 12.342055 3.506258 22 C 2.314644 6.420107 7.938141 7.768885 4.752052 23 C 7.359681 5.197155 4.985757 14.380972 4.327050 24 C 2.448461 6.701770 8.668266 5.391895 5.480419 25 C 6.427188 1.323615 1.353480 11.816451 4.038945 26 C 3.734125 7.904369 9.791098 4.832196 6.778502 27 C 2.826799 6.481498 8.616116 4.833160 5.522558 28 C 4.869355 8.763196 10.732022 3.509612 7.872065 29 C 4.210896 7.499330 9.667731 3.510464 6.815554 30 C 5.062682 8.584830 10.678296 2.592191 7.890992 31 C 6.457318 9.717871 11.828669 1.163398 9.206858 32 H 3.327858 4.926117 5.931270 10.929368 2.141607 33 H 2.988733 2.716210 4.209845 9.397937 2.164734 34 H 4.010834 3.298573 3.917844 11.028707 2.202755 35 H 2.762639 5.290669 7.049917 9.266116 2.817750 36 H 4.039083 5.459048 6.746851 11.019559 2.762499 37 H 3.254058 6.374642 7.829180 10.141255 3.496985 38 H 3.749048 1.948290 4.036741 9.602991 1.929582 39 H 5.196857 3.505228 4.760675 11.354461 2.707597 40 H 7.575118 5.862123 5.262859 14.999668 4.724600 41 H 7.517903 5.176183 5.465371 13.819743 4.711254 42 H 6.393860 3.227005 2.153619 12.953745 3.906298 43 H 3.358371 7.254949 8.677305 7.739147 5.765298 44 H 7.140369 2.102550 2.149266 12.004826 4.873280 45 H 4.093174 8.329387 10.067562 5.636275 7.080743 46 H 2.450277 5.710700 7.899054 5.654725 4.728249 47 H 5.836455 9.726260 11.636726 3.489861 8.858518 48 H 4.844863 7.624450 9.842608 3.491386 7.138952 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062968 0.000000 15 C 1.502646 2.888821 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834936 4.485685 17 C 3.557543 3.637758 1.395858 3.607812 4.888571 18 C 3.664766 4.395278 5.858885 4.277793 2.217103 19 C 4.446224 4.371112 2.449747 4.857950 5.827532 20 C 4.737411 4.794627 2.440110 4.672657 6.149489 21 C 4.802080 2.524082 3.400148 5.990745 5.397271 22 C 3.912928 4.498493 6.152169 4.781142 2.437327 23 C 5.073049 5.064667 2.795423 5.185885 6.520192 24 C 4.923491 5.515828 6.979313 5.317802 3.577567 25 C 5.569846 3.465015 4.005088 6.469055 6.135271 26 C 6.153297 6.670681 8.285592 6.582123 4.722032 27 C 5.197998 5.746025 6.965674 5.365427 4.114056 28 C 7.343015 7.795174 9.378955 7.654603 5.969863 29 C 6.559485 7.017200 8.230615 6.631954 5.499618 30 C 7.520442 7.949075 9.357861 7.679176 6.297676 31 C 8.893680 9.271068 10.651400 8.982475 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616075 34 H 2.744124 1.088832 2.862898 4.219211 3.069580 35 H 2.163089 4.183812 3.525525 1.090954 2.737770 36 H 2.169414 4.235994 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417081 2.704770 3.783055 3.728837 39 H 3.740340 3.883481 2.130571 3.605697 4.904350 40 H 5.163488 5.049770 3.426916 5.645032 6.478229 41 H 5.619855 5.707833 3.426486 5.375237 7.004542 42 H 4.966307 2.862691 3.708373 6.236780 5.562464 43 H 4.949855 5.359190 7.150847 5.830845 3.498378 44 H 6.419629 4.447749 4.797346 7.182829 6.978977 45 H 6.339495 6.861242 8.568459 6.881876 4.849373 46 H 4.542856 5.128430 6.104246 4.615485 3.705914 47 H 8.284973 8.708887 10.371851 8.626572 6.868454 48 H 7.024468 7.442874 8.469475 6.967791 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617281 6.750249 0.000000 19 C 1.385749 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432139 4.094493 6.831764 4.141327 4.714038 22 C 6.644805 7.241495 1.373309 8.007154 8.521341 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876825 7.707784 1.467784 9.228717 9.083717 25 C 4.595887 4.086189 7.275304 5.192022 4.733783 26 C 9.103094 9.074948 2.508354 10.470055 10.447737 27 C 8.047305 7.457071 2.478027 9.345310 8.832448 28 C 10.288512 10.054781 3.777564 11.645450 11.437859 29 C 9.363083 8.615413 3.758024 10.640947 9.976636 30 C 10.408482 9.852932 4.267243 11.726645 11.228111 31 C 11.747829 11.061671 5.696008 13.049162 12.424064 32 H 2.755006 3.850924 4.315681 3.987157 4.823614 33 H 4.123104 4.469311 3.603020 5.447139 5.719567 34 H 2.910739 4.164717 4.700119 4.191955 5.160260 35 H 4.557892 3.809587 4.073060 5.580070 4.970276 36 H 3.372653 2.980541 5.339605 4.158620 3.833319 37 H 4.559697 4.612156 4.325544 5.527742 5.568750 38 H 3.982587 2.870650 4.855552 5.030648 4.182781 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648185 1.083839 3.414479 41 H 3.846171 2.167109 8.856414 3.404110 1.084593 42 H 3.338918 4.593250 7.099276 3.973346 5.092379 43 H 7.563118 8.277375 2.219314 8.917086 9.545814 44 H 5.476792 4.611382 7.992627 5.951909 5.145296 45 H 9.243340 9.483313 2.740967 10.615397 10.832417 46 H 7.267130 6.483133 2.664670 8.519217 7.846968 47 H 11.230665 11.092503 4.655798 12.597286 12.474845 48 H 9.689717 8.684233 4.627762 10.909250 10.008303 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711824 8.831849 0.000000 24 C 7.848539 2.536775 9.743065 0.000000 25 C 2.089060 7.647806 5.229279 7.992593 0.000000 26 C 8.946701 3.031408 11.056983 1.403410 9.163918 27 C 7.966126 3.767669 9.666363 1.403456 7.754561 28 C 9.991068 4.412899 12.145603 2.424965 9.996036 29 C 9.120155 4.950966 10.888667 2.425607 8.716598 30 C 10.072216 5.213362 12.072668 2.799706 9.795395 31 C 11.306224 6.618455 13.332010 4.228498 10.879479 32 H 4.796126 4.234466 4.852523 5.688890 5.923522 33 H 3.248885 3.772366 6.102533 4.616835 3.889312 34 H 2.646589 4.486123 5.144091 5.965893 4.132300 35 H 6.302701 4.869324 5.724850 4.861518 6.450919 36 H 5.962107 5.803431 4.326542 6.374315 6.414016 37 H 6.875388 4.699036 5.950020 5.372798 7.496377 38 H 3.673157 5.579485 5.078932 5.530405 3.132637 39 H 4.561114 7.204993 3.375561 7.307937 4.113674 40 H 4.628839 8.526022 2.163879 9.961505 5.923738 41 H 5.526688 9.388170 2.146381 9.745322 5.212939 42 H 1.080777 6.913449 4.802082 8.234496 3.148975 43 H 7.577618 1.081162 9.804315 2.946048 8.441341 44 H 3.134277 8.478472 5.777490 8.573213 1.081169 45 H 9.129510 2.740615 11.320885 2.164256 9.571415 46 H 7.305663 4.027158 8.744242 2.147713 6.984560 47 H 10.875703 5.078808 13.146369 3.409895 10.940102 48 H 9.419867 5.892400 11.023360 3.410798 8.786456 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811002 6.132629 8.076689 7.510980 8.385684 33 H 5.721002 4.889325 6.811805 6.127565 6.989244 34 H 7.010726 6.408536 8.228729 7.720562 8.544584 35 H 6.183993 4.658764 7.121708 5.839178 6.976713 36 H 7.659751 6.338544 8.713618 7.572236 8.678368 37 H 6.511596 5.577164 7.608512 6.821528 7.746643 38 H 6.870212 5.152013 7.714893 6.226534 7.437809 39 H 8.702315 6.877813 9.572988 7.942254 9.238209 40 H 11.146312 10.185193 12.371098 11.508831 12.540448 41 H 11.132314 9.362304 12.046857 10.424754 11.728057 42 H 9.267902 8.513142 10.394522 9.725379 10.605186 43 H 2.929410 4.310484 4.261211 5.311831 5.293574 44 H 9.747149 8.184734 10.470886 9.027986 10.144074 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303260 3.305282 0.000000 34 H 9.906983 2.580050 1.778741 0.000000 35 H 8.216267 3.061735 4.281758 4.724173 0.000000 36 H 9.953322 2.502549 4.741063 4.523080 1.775829 37 H 9.052969 2.485091 4.904465 4.855809 1.774381 38 H 8.602031 4.033101 2.562089 3.473271 3.482404 39 H 10.377898 4.302696 4.507412 4.623825 3.485570 40 H 13.889926 4.520852 6.126350 4.664971 6.461748 41 H 12.858341 5.800983 6.571341 6.164235 5.526202 42 H 11.887208 4.723758 3.643597 2.545259 6.708979 43 H 6.627857 5.173383 4.588792 5.251766 5.931975 44 H 11.133582 6.856806 4.778918 5.183879 7.047003 45 H 4.583454 6.843952 5.938066 7.036776 6.643096 46 H 4.598775 5.559535 4.387331 5.894489 3.816296 47 H 2.672886 8.958311 7.709232 9.076285 8.137544 48 H 2.673324 8.039360 6.611606 8.245548 6.065075 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120407 4.662393 2.400287 0.000000 40 H 4.973863 6.189567 6.007234 4.954067 0.000000 41 H 4.497754 6.267653 4.736808 2.502193 4.302630 42 H 6.196071 7.014357 4.497941 5.229184 4.223825 43 H 6.849709 5.676369 6.556596 8.259956 9.370433 44 H 7.089789 8.242456 3.651739 4.471447 6.714657 45 H 7.968671 6.712073 7.407849 9.222103 11.204176 46 H 5.511392 4.978005 4.227773 5.849175 9.409826 47 H 9.698678 8.516840 8.751704 10.635851 13.286646 48 H 7.819776 7.241978 6.308748 7.905752 11.833699 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431045 7.577731 0.000000 44 H 5.418913 4.165960 9.274560 0.000000 45 H 11.589056 9.329940 2.284354 10.236980 0.000000 46 H 8.332397 7.915572 4.775633 7.386317 4.298247 47 H 13.104330 11.234545 4.719089 11.424051 2.460388 48 H 10.350173 10.114623 6.331471 8.977105 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865652 0.0628934 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213364193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670490768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1873. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000876 -0.000001392 -0.000001245 2 9 0.000000608 -0.000000950 0.000000722 3 9 -0.000000783 0.000000890 0.000002098 4 8 -0.000000472 0.000000667 0.000000149 5 7 0.000000104 -0.000000385 0.000001847 6 7 0.000000082 -0.000000176 -0.000000969 7 7 -0.000000084 0.000000035 0.000001995 8 7 0.000000221 -0.000000259 0.000002974 9 7 -0.000000673 0.000000833 -0.000002696 10 6 -0.000000023 -0.000000037 0.000000817 11 6 0.000000218 -0.000000125 -0.000000597 12 6 0.000000579 -0.000000522 0.000000895 13 6 -0.000000083 0.000000347 0.000000750 14 6 -0.000000409 0.000000433 -0.000001018 15 6 0.000000337 -0.000000620 -0.000000978 16 6 0.000000261 -0.000000281 0.000001444 17 6 -0.000000729 0.000001068 0.000001092 18 6 0.000000463 -0.000000496 -0.000001469 19 6 -0.000000216 -0.000000011 0.000001275 20 6 -0.000000991 0.000001177 0.000001672 21 6 0.000000890 -0.000000749 0.000002821 22 6 0.000000990 -0.000001553 -0.000001622 23 6 0.000000039 0.000000797 0.000001820 24 6 0.000000167 -0.000000394 -0.000001875 25 6 -0.000000065 0.000000365 0.000003603 26 6 0.000000455 -0.000000746 -0.000002373 27 6 -0.000000386 0.000000371 -0.000001429 28 6 0.000000164 -0.000000545 -0.000002481 29 6 -0.000000508 0.000000707 -0.000001693 30 6 -0.000000228 0.000000268 -0.000002280 31 6 -0.000000356 0.000000635 -0.000002587 32 1 0.000000360 -0.000000597 -0.000000481 33 1 0.000000437 -0.000000629 0.000000769 34 1 0.000000679 -0.000001188 0.000000878 35 1 -0.000000630 0.000000952 -0.000001127 36 1 -0.000000563 0.000000748 -0.000000819 37 1 -0.000000257 0.000000321 -0.000001816 38 1 -0.000000399 0.000000789 0.000001142 39 1 -0.000000890 0.000001428 0.000001128 40 1 0.000000415 -0.000000448 0.000001646 41 1 -0.000001176 0.000001826 0.000001876 42 1 0.000000743 -0.000001185 0.000002632 43 1 0.000001284 -0.000001867 -0.000001887 44 1 -0.000000379 0.000000639 0.000003566 45 1 0.000000829 -0.000001397 -0.000002485 46 1 -0.000000487 0.000000762 -0.000001165 47 1 0.000000496 -0.000000820 -0.000002917 48 1 -0.000000910 0.000001313 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000071 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 48 DE= 4.77D-11 DEPred=-1.88D-11 R=-2.54D+00 Trust test=-2.54D+00 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00266 0.00349 0.00381 0.00596 Eigenvalues --- 0.00735 0.01016 0.01250 0.01434 0.01516 Eigenvalues --- 0.01817 0.01891 0.01918 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02166 0.02172 Eigenvalues --- 0.02183 0.02197 0.02207 0.02214 0.02223 Eigenvalues --- 0.02244 0.02253 0.02257 0.02270 0.02350 Eigenvalues --- 0.02437 0.02487 0.02512 0.02786 0.04040 Eigenvalues --- 0.04861 0.05114 0.05191 0.05594 0.05641 Eigenvalues --- 0.05686 0.05765 0.06080 0.06662 0.06782 Eigenvalues --- 0.07831 0.08054 0.08466 0.09162 0.12715 Eigenvalues --- 0.14231 0.15244 0.15637 0.15945 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16050 0.16097 0.16228 0.16430 0.17133 Eigenvalues --- 0.17382 0.19590 0.20608 0.21685 0.22168 Eigenvalues --- 0.22610 0.22752 0.23221 0.23874 0.24004 Eigenvalues --- 0.24514 0.24646 0.24901 0.24968 0.25000 Eigenvalues --- 0.25273 0.25472 0.25871 0.26552 0.27475 Eigenvalues --- 0.28028 0.28797 0.29798 0.31383 0.32099 Eigenvalues --- 0.32719 0.33653 0.34198 0.34396 0.34451 Eigenvalues --- 0.34455 0.34626 0.34905 0.35131 0.35342 Eigenvalues --- 0.35360 0.35399 0.35464 0.35523 0.35552 Eigenvalues --- 0.35634 0.35896 0.35937 0.36024 0.36385 Eigenvalues --- 0.36916 0.41111 0.41614 0.42319 0.42789 Eigenvalues --- 0.43169 0.44702 0.44774 0.45253 0.46097 Eigenvalues --- 0.46517 0.46533 0.47221 0.47453 0.47599 Eigenvalues --- 0.48941 0.49245 0.49513 0.49867 0.52165 Eigenvalues --- 0.52682 0.53769 0.55152 0.56520 0.60567 Eigenvalues --- 0.64099 0.66399 1.26077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.02494763D-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: 0.33909 0.66091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 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-0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02350 0.00000 0.00001 -0.00000 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 -0.00000 0.00000 -3.12034 D105 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 -0.00000 0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.177922D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641743 2.626065 2 9 0 -3.561109 -1.002408 1.756595 3 9 0 -6.955650 -0.902763 -1.472375 4 8 0 -0.769953 0.268951 -1.209484 5 7 0 -2.130620 1.985610 0.760070 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849555 2.695017 -0.354474 8 7 0 -3.718485 3.485798 0.630268 9 7 0 8.607271 0.942444 -1.740273 10 6 0 -1.496286 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374065 0.792762 1.062287 13 6 0 -2.971538 -0.418620 -0.465979 14 6 0 -0.802685 -2.538964 -0.892609 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418634 -0.215435 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165430 20 6 0 -4.753959 -0.374366 -2.131858 21 6 0 -3.251885 2.459107 1.323203 22 6 0 2.408397 -1.239982 2.402975 23 6 0 -5.662019 -0.746226 -1.150356 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830403 3.583201 -0.386457 26 6 0 5.137018 -0.648864 1.222024 27 6 0 3.977537 -0.103092 -0.828212 28 6 0 6.339014 -0.258809 0.653340 29 6 0 5.174329 0.288139 -1.408387 30 6 0 6.362763 0.213454 -0.667795 31 6 0 7.599858 0.615096 -1.259173 32 1 0 -1.534430 -2.011544 1.065253 33 1 0 -0.322355 1.061074 1.186855 34 1 0 -1.753686 0.384203 1.997447 35 1 0 -0.131601 -2.137464 -1.653282 36 1 0 -1.793621 -2.675189 -1.333736 37 1 0 -0.427011 -3.514972 -0.574565 38 1 0 -0.980846 1.219560 -1.284092 39 1 0 -2.686654 0.069170 -2.520299 40 1 0 -5.989028 -1.252770 0.927828 41 1 0 -5.091591 -0.214702 -3.150118 42 1 0 -3.676766 2.036308 2.222533 43 1 0 3.091389 -1.215988 3.240745 44 1 0 -2.896497 4.326361 -1.168935 45 1 0 5.135845 -1.027331 2.239274 46 1 0 3.051001 -0.047933 -1.389655 47 1 0 7.261726 -0.321988 1.221122 48 1 0 5.196964 0.653334 -2.430198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998507 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814239 7 N 5.872958 4.588789 6.345544 2.789692 1.350728 8 N 7.093367 4.630052 5.844639 4.735677 2.188316 9 N 9.346144 12.809372 15.674217 9.416351 11.074395 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594286 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942035 4.299520 5.631091 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881788 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009097 10.139893 5.042683 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076303 5.078465 6.592801 25 C 7.018092 5.114139 6.190375 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453444 7.744186 27 C 4.966229 8.020049 10.981303 4.777285 6.647925 28 C 6.078595 9.989121 13.478925 7.367907 8.762620 29 C 6.285157 9.380326 12.188467 5.947640 7.806785 30 C 6.760331 10.287819 13.389302 7.153471 8.793002 31 C 8.185127 11.673832 14.635989 8.377113 10.031842 32 H 2.798065 2.367221 6.087576 3.310515 4.052878 33 H 3.247185 3.882279 7.411394 2.563249 2.075267 34 H 3.287755 2.290738 6.384072 3.356400 2.058563 35 H 4.398903 4.967610 6.937209 2.528889 5.178811 36 H 4.822859 3.933492 5.459603 3.119502 5.120609 37 H 3.893304 4.644336 7.088923 3.852117 5.911001 38 H 5.147889 4.565160 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775818 3.076405 5.748179 4.832376 2.128835 43 H 2.450049 6.819388 11.102009 6.076146 6.608582 44 H 7.960987 6.115245 6.626654 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960800 8.004210 46 H 4.891119 7.384437 10.043438 3.838303 5.967060 47 H 6.783149 10.857416 14.481921 8.412190 9.682652 48 H 7.108836 9.847567 12.289219 6.102622 8.102238 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692855 12.806732 0.000000 10 C 3.188372 2.945577 4.382088 10.300609 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563354 2.419066 3.596580 10.368404 1.549739 13 C 4.629671 3.311498 4.123611 11.727964 1.531760 14 C 3.005464 5.364707 6.864313 10.069062 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289140 12.852690 2.570415 17 C 5.439416 3.597749 4.422983 12.081561 2.544528 18 C 1.375640 5.978851 7.786799 6.859393 4.379811 19 C 6.830556 5.038999 4.737027 14.141385 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057990 2.199269 1.323619 12.341991 3.506263 22 C 2.314644 6.420117 7.938147 7.768883 4.752059 23 C 7.359680 5.197159 4.985777 14.380969 4.327050 24 C 2.448461 6.701744 8.668234 5.391895 5.480412 25 C 6.427168 1.323615 1.353480 11.816379 4.038950 26 C 3.734122 7.904372 9.791095 4.832196 6.778504 27 C 2.826803 6.481423 8.616035 4.833160 5.522537 28 C 4.869353 8.763186 10.732003 3.509613 7.872063 29 C 4.210899 7.499249 9.667641 3.510464 6.815532 30 C 5.062683 8.584783 10.678238 2.592191 7.890980 31 C 6.457319 9.717816 11.828601 1.163398 9.206844 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988709 2.716211 4.209843 9.397892 2.164734 34 H 4.010819 3.298573 3.917844 11.028672 2.202753 35 H 2.762647 5.290665 7.049923 9.266136 2.817750 36 H 4.039089 5.459047 6.746864 11.019578 2.762498 37 H 3.254072 6.374640 7.829190 10.141287 3.496985 38 H 3.749037 1.948286 4.036741 9.602962 1.929582 39 H 5.196859 3.505226 4.760682 11.354462 2.707596 40 H 7.575113 5.862129 5.262883 14.999656 4.724600 41 H 7.517906 5.176184 5.465385 13.819749 4.711254 42 H 6.393843 3.227006 2.153618 12.953684 3.906305 43 H 3.358371 7.254963 8.677314 7.739142 5.765306 44 H 7.140349 2.102550 2.149266 12.004749 4.873283 45 H 4.093167 8.329419 10.067592 5.636276 7.080753 46 H 2.450286 5.710589 7.898942 5.654725 4.728215 47 H 5.836452 9.726267 11.636726 3.489862 8.858520 48 H 4.844867 7.624338 9.842486 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637756 1.395858 3.607817 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005099 6.469060 6.135270 26 C 6.153294 6.670682 8.285593 6.582115 4.722029 27 C 5.198002 5.745971 6.965660 5.365459 4.114059 28 C 7.343013 7.795166 9.378954 7.654602 5.969861 29 C 6.559489 7.017146 8.230601 6.631986 5.499620 30 C 7.520443 7.949043 9.357854 7.679192 6.297676 31 C 8.893681 9.271032 10.651391 8.982494 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004545 42 H 4.966316 2.862693 3.708384 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339487 6.861265 8.568465 6.881851 4.849367 46 H 4.542865 5.128352 6.104225 4.615538 3.705919 47 H 8.284970 8.708891 10.371854 8.626562 6.868452 48 H 7.024474 7.442803 8.469455 6.967836 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094501 6.831749 4.141343 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876817 7.707785 1.467784 9.228711 9.083719 25 C 4.595902 4.086199 7.275291 5.192039 4.733796 26 C 9.103092 9.074953 2.508354 10.470053 10.447742 27 C 8.047288 7.457065 2.478026 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363067 8.615407 3.758024 10.640935 9.976634 30 C 10.408471 9.852931 4.267242 11.726637 11.228113 31 C 11.747816 11.061670 5.696008 13.049154 12.424065 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719567 34 H 2.910734 4.164711 4.700110 4.191949 5.160254 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980546 5.339608 4.158629 3.833326 37 H 4.559699 4.612160 4.325549 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338934 4.593257 7.099262 3.973362 5.092388 43 H 7.563117 8.277382 2.219313 8.917085 9.545820 44 H 5.476807 4.611393 7.992614 5.951927 5.145311 45 H 9.243342 9.483320 2.740966 10.615398 10.832423 46 H 7.267108 6.483122 2.664670 8.519201 7.846963 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689695 8.684223 4.627762 10.909234 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848510 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229295 7.992563 0.000000 26 C 8.946699 3.031410 11.056984 1.403410 9.163918 27 C 7.966053 3.767665 9.666357 1.403456 7.754480 28 C 9.991052 4.412899 12.145604 2.424965 9.996020 29 C 9.120075 4.950962 10.888661 2.425607 8.716508 30 C 10.072164 5.213360 12.072665 2.799705 9.795338 31 C 11.306165 6.618453 13.332008 4.228498 10.879413 32 H 4.796135 4.234465 4.852520 5.688890 5.923528 33 H 3.248882 3.772375 6.102532 4.616809 3.889311 34 H 2.646589 4.486130 5.144084 5.965875 4.132300 35 H 6.302706 4.869321 5.724859 4.861527 6.450921 36 H 5.962119 5.803428 4.326550 6.374322 6.414024 37 H 6.875396 4.699028 5.950026 5.372813 7.496382 38 H 3.673157 5.579496 5.078935 5.530393 3.132637 39 H 4.561118 7.205002 3.375561 7.307941 4.113680 40 H 4.628856 8.526017 2.163879 9.961497 5.923755 41 H 5.526696 9.388176 2.146381 9.745327 5.212950 42 H 1.080777 6.913454 4.802094 8.234469 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441353 44 H 3.134277 8.478480 5.777508 8.573182 1.081169 45 H 9.129538 2.740619 11.320888 2.164256 9.571446 46 H 7.305561 4.027154 8.744233 2.147713 6.984444 47 H 10.875704 5.078809 13.146372 3.409895 10.940105 48 H 9.419760 5.892395 11.023352 3.410798 8.786331 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510984 8.385686 33 H 5.721004 4.889259 6.811796 6.127500 6.989205 34 H 7.010729 6.408489 8.228723 7.720513 8.544554 35 H 6.183984 4.658801 7.121706 5.839213 6.976730 36 H 7.659743 6.338573 8.713616 7.572266 8.678383 37 H 6.511585 5.577214 7.608511 6.821578 7.746669 38 H 6.870217 5.151970 7.714892 6.226489 7.437786 39 H 8.702322 6.877811 9.572995 7.942251 9.238211 40 H 11.146307 10.185179 12.371092 11.508816 12.540437 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267899 8.513075 10.394507 9.725305 10.605137 43 H 2.929413 4.310476 4.261211 5.311823 5.293568 44 H 9.747149 8.184649 10.470870 9.027890 10.144015 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303217 3.305283 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216286 3.061735 4.281753 4.724171 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302694 4.507413 4.623820 3.485577 40 H 13.889914 4.520848 6.126349 4.664964 6.461755 41 H 12.858347 5.800981 6.571342 6.164229 5.526213 42 H 11.887151 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251777 5.931971 44 H 11.133512 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843944 5.938095 7.036800 6.643070 46 H 4.598775 5.559543 4.387235 5.894423 3.816359 47 H 2.672886 8.958307 7.709237 9.076290 8.137532 48 H 2.673323 8.039367 6.611521 8.245484 6.065126 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662397 2.400289 0.000000 40 H 4.973872 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229189 4.223843 43 H 6.849705 5.676360 6.556610 8.259966 9.370428 44 H 7.089796 8.242460 3.651739 4.471454 6.714676 45 H 7.968647 6.712036 7.407870 9.222112 11.204174 46 H 5.511439 4.978083 4.227703 5.849167 9.409808 47 H 9.698668 8.516826 8.751712 10.635860 13.286643 48 H 7.819819 7.242048 6.308685 7.905745 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418928 4.165960 9.274572 0.000000 45 H 11.589062 9.329967 2.284367 10.237013 0.000000 46 H 8.332397 7.915479 4.775624 7.386196 4.298246 47 H 13.104338 11.234545 4.719092 11.424054 2.460389 48 H 10.350175 10.114525 6.331461 8.976972 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213549291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670676463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2557. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2557. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000998 -0.000001498 -0.000001180 2 9 0.000000674 -0.000000956 0.000000855 3 9 -0.000000551 0.000000916 0.000002160 4 8 -0.000000434 0.000000669 0.000000468 5 7 0.000000205 -0.000000408 0.000002053 6 7 0.000000060 -0.000000191 -0.000001197 7 7 0.000000014 0.000000248 0.000002156 8 7 0.000000304 -0.000000425 0.000003499 9 7 -0.000000652 0.000000821 -0.000002706 10 6 -0.000000040 0.000000064 0.000000461 11 6 0.000000088 -0.000000174 -0.000000555 12 6 0.000000452 -0.000000635 0.000000992 13 6 -0.000000179 0.000000298 0.000000922 14 6 -0.000000361 0.000000512 -0.000001107 15 6 0.000000365 -0.000000523 -0.000000952 16 6 0.000000156 -0.000000206 0.000001004 17 6 -0.000000657 0.000001031 0.000001217 18 6 0.000000381 -0.000000670 -0.000001545 19 6 0.000000063 -0.000000033 0.000001492 20 6 -0.000000787 0.000001257 0.000001617 21 6 0.000000516 -0.000000659 0.000002623 22 6 0.000000880 -0.000001406 -0.000001518 23 6 -0.000000460 0.000000704 0.000001775 24 6 0.000000246 -0.000000341 -0.000001777 25 6 -0.000000091 0.000000260 0.000003082 26 6 0.000000467 -0.000000768 -0.000002274 27 6 -0.000000310 0.000000388 -0.000001563 28 6 0.000000243 -0.000000464 -0.000002525 29 6 -0.000000481 0.000000696 -0.000001782 30 6 -0.000000244 0.000000273 -0.000002288 31 6 -0.000000462 0.000000588 -0.000002509 32 1 0.000000384 -0.000000593 -0.000000513 33 1 0.000000485 -0.000000671 0.000000743 34 1 0.000000777 -0.000001106 0.000000901 35 1 -0.000000657 0.000000910 -0.000001114 36 1 -0.000000529 0.000000762 -0.000000792 37 1 -0.000000259 0.000000315 -0.000001784 38 1 -0.000000458 0.000000726 0.000001091 39 1 -0.000000949 0.000001441 0.000001086 40 1 0.000000347 -0.000000448 0.000001590 41 1 -0.000001193 0.000001831 0.000001831 42 1 0.000000908 -0.000001192 0.000002516 43 1 0.000001224 -0.000001877 -0.000001835 44 1 -0.000000366 0.000000694 0.000003539 45 1 0.000000843 -0.000001338 -0.000002507 46 1 -0.000000529 0.000000715 -0.000001163 47 1 0.000000473 -0.000000801 -0.000002909 48 1 -0.000000903 0.000001264 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001208 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 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 49 DE= -3.68D-11 DEPred=-4.18D-11 R= 8.82D-01 Trust test= 8.82D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00126 0.00245 0.00358 0.00380 0.00602 Eigenvalues --- 0.00732 0.01020 0.01300 0.01437 0.01516 Eigenvalues --- 0.01815 0.01891 0.01921 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02173 Eigenvalues --- 0.02183 0.02197 0.02207 0.02214 0.02223 Eigenvalues --- 0.02244 0.02252 0.02256 0.02270 0.02344 Eigenvalues --- 0.02438 0.02490 0.02514 0.02788 0.04044 Eigenvalues --- 0.04860 0.05135 0.05203 0.05606 0.05642 Eigenvalues --- 0.05686 0.05766 0.06108 0.06675 0.06776 Eigenvalues --- 0.07853 0.08072 0.08476 0.09164 0.12721 Eigenvalues --- 0.14354 0.15316 0.15662 0.15949 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16049 0.16096 0.16235 0.16433 0.17137 Eigenvalues --- 0.17422 0.19565 0.20604 0.21804 0.22171 Eigenvalues --- 0.22636 0.22763 0.23245 0.23900 0.24011 Eigenvalues --- 0.24540 0.24641 0.24906 0.24970 0.25003 Eigenvalues --- 0.25268 0.25485 0.25877 0.26588 0.27465 Eigenvalues --- 0.28046 0.28827 0.29811 0.31395 0.32146 Eigenvalues --- 0.32739 0.33723 0.34202 0.34422 0.34454 Eigenvalues --- 0.34456 0.34625 0.34903 0.35161 0.35342 Eigenvalues --- 0.35360 0.35408 0.35465 0.35523 0.35554 Eigenvalues --- 0.35629 0.35895 0.35941 0.36029 0.36405 Eigenvalues --- 0.36894 0.41129 0.41596 0.42324 0.42801 Eigenvalues --- 0.43192 0.44685 0.44844 0.45284 0.46154 Eigenvalues --- 0.46530 0.46672 0.47308 0.47460 0.47605 Eigenvalues --- 0.49064 0.49266 0.49600 0.49915 0.52181 Eigenvalues --- 0.52688 0.53799 0.55176 0.56528 0.60673 Eigenvalues --- 0.64104 0.66458 1.26156 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-6.72987135D-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: 0.78627 0.21373 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 0.00000 -0.00000 0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 -0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 -0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A73 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D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.768160D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641736 2.626066 2 9 0 -3.561111 -1.002412 1.756593 3 9 0 -6.955648 -0.902764 -1.472382 4 8 0 -0.769953 0.268957 -1.209480 5 7 0 -2.130626 1.985609 0.760076 6 7 0 1.554264 -1.071634 0.258286 7 7 0 -1.849560 2.695020 -0.354466 8 7 0 -3.718495 3.485793 0.630275 9 7 0 8.607275 0.942429 -1.740279 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586273 0.302043 12 6 0 -1.374068 0.792762 1.062292 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802683 -2.538959 -0.892611 15 6 0 0.487237 -1.411440 0.912906 16 6 0 -3.933904 -0.794988 0.471491 17 6 0 -3.418632 -0.215431 -1.772594 18 6 0 2.653129 -0.967863 1.079330 19 6 0 -5.274815 -0.964058 0.165426 20 6 0 -4.753956 -0.374363 -2.131861 21 6 0 -3.251893 2.459102 1.323208 22 6 0 2.408397 -1.239976 2.402976 23 6 0 -5.662018 -0.746226 -1.150361 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830411 3.583201 -0.386449 26 6 0 5.137018 -0.648852 1.222027 27 6 0 3.977541 -0.103106 -0.828218 28 6 0 6.339014 -0.258801 0.653341 29 6 0 5.174334 0.288121 -1.408395 30 6 0 6.362766 0.213446 -0.667798 31 6 0 7.599862 0.615085 -1.259178 32 1 0 -1.534428 -2.011543 1.065252 33 1 0 -0.322359 1.061076 1.186861 34 1 0 -1.753689 0.384201 1.997450 35 1 0 -0.131599 -2.137457 -1.653284 36 1 0 -1.793618 -2.675185 -1.333738 37 1 0 -0.427008 -3.514968 -0.574569 38 1 0 -0.980847 1.219566 -1.284086 39 1 0 -2.686652 0.069176 -2.520298 40 1 0 -5.989028 -1.252776 0.927822 41 1 0 -5.091587 -0.214697 -3.150121 42 1 0 -3.676774 2.036299 2.222537 43 1 0 3.091389 -1.215981 3.240745 44 1 0 -2.896505 4.326363 -1.168924 45 1 0 5.135844 -1.027307 2.239282 46 1 0 3.051007 -0.047955 -1.389664 47 1 0 7.261726 -0.321971 1.221127 48 1 0 5.196971 0.653305 -2.430209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998502 3.459423 6.050405 2.945756 0.000000 6 N 2.562240 5.330738 8.685754 3.058350 4.814243 7 N 5.872953 4.588789 6.345543 2.789692 1.350728 8 N 7.093362 4.630049 5.844635 4.735676 2.188316 9 N 9.346144 12.809377 15.674217 9.416354 11.074408 10 C 3.816986 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594281 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121672 6.393140 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251132 9.942035 4.299519 5.631095 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562305 21 C 5.881784 3.502217 5.730207 4.167886 1.341102 22 C 1.712961 6.009099 10.139894 5.042680 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076303 5.078465 6.592807 25 C 7.018087 5.114138 6.190373 3.988369 2.087227 26 C 4.704354 8.721709 12.391807 6.453442 7.744187 27 C 4.966230 8.020055 10.981303 4.777289 6.647940 28 C 6.078595 9.989124 13.478925 7.367906 8.762623 29 C 6.285158 9.380331 12.188468 5.947645 7.806802 30 C 6.760332 10.287823 13.389303 7.153473 8.793013 31 C 8.185127 11.673837 14.635989 8.377116 10.031854 32 H 2.798066 2.367222 6.087577 3.310515 4.052877 33 H 3.247179 3.882279 7.411394 2.563248 2.075267 34 H 3.287751 2.290738 6.384073 3.356400 2.058563 35 H 4.398905 4.967608 6.937206 2.528890 5.178811 36 H 4.822861 3.933490 5.459601 3.119504 5.120609 37 H 3.893308 4.644335 7.088922 3.852117 5.911001 38 H 5.147885 4.565159 6.343342 0.976575 2.467268 39 H 6.424911 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375712 42 H 5.775814 3.076402 5.748176 4.832375 2.128835 43 H 2.450049 6.819390 11.102010 6.076143 6.608581 44 H 7.960982 6.115244 6.626651 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960797 8.004204 46 H 4.891120 7.384444 10.043439 3.838311 5.967083 47 H 6.783149 10.857417 14.481920 8.412188 9.682652 48 H 7.108837 9.847573 12.289220 6.102629 8.102260 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692870 12.806749 0.000000 10 C 3.188374 2.945577 4.382087 10.300613 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563359 2.419066 3.596580 10.368414 1.549739 13 C 4.629672 3.311497 4.123608 11.727967 1.531760 14 C 3.005463 5.364707 6.864312 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148113 4.289137 12.852693 2.570415 17 C 5.439416 3.597749 4.422980 12.081562 2.544528 18 C 1.375641 5.978854 7.786802 6.859393 4.379811 19 C 6.830557 5.038998 4.737023 14.141387 3.860864 20 C 6.781786 4.584295 4.858228 13.431671 3.839634 21 C 6.057995 2.199269 1.323619 12.342006 3.506262 22 C 2.314644 6.420115 7.938146 7.768883 4.752058 23 C 7.359680 5.197158 4.985773 14.380969 4.327050 24 C 2.448461 6.701750 8.668242 5.391895 5.480414 25 C 6.427172 1.323615 1.353480 11.816395 4.038949 26 C 3.734123 7.904372 9.791097 4.832196 6.778504 27 C 2.826802 6.481440 8.616053 4.833160 5.522542 28 C 4.869353 8.763189 10.732008 3.509613 7.872063 29 C 4.210898 7.499267 9.667661 3.510464 6.815537 30 C 5.062683 8.584794 10.678252 2.592191 7.890983 31 C 6.457319 9.717829 11.828617 1.163398 9.206847 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988715 2.716211 4.209843 9.397904 2.164734 34 H 4.010823 3.298573 3.917844 11.028682 2.202753 35 H 2.762645 5.290666 7.049922 9.266132 2.817749 36 H 4.039088 5.459048 6.746862 11.019573 2.762498 37 H 3.254069 6.374641 7.829188 10.141279 3.496985 38 H 3.749039 1.948287 4.036741 9.602968 1.929582 39 H 5.196859 3.505226 4.760680 11.354461 2.707596 40 H 7.575114 5.862128 5.262879 14.999659 4.724600 41 H 7.517906 5.176183 5.465381 13.819748 4.711254 42 H 6.393848 3.227006 2.153618 12.953700 3.906304 43 H 3.358371 7.254961 8.677313 7.739143 5.765305 44 H 7.140353 2.102550 2.149266 12.004766 4.873283 45 H 4.093168 8.329413 10.067586 5.636276 7.080751 46 H 2.450284 5.710613 7.898967 5.654725 4.728223 47 H 5.836453 9.726266 11.636727 3.489862 8.858520 48 H 4.844866 7.624363 9.842514 3.491386 7.138929 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637756 1.395858 3.607816 4.888574 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802084 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520192 24 C 4.923491 5.515813 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135271 26 C 6.153295 6.670683 8.285593 6.582116 4.722030 27 C 5.198002 5.745984 6.965663 5.365452 4.114058 28 C 7.343013 7.795169 9.378955 7.654602 5.969861 29 C 6.559489 7.017159 8.230604 6.631979 5.499620 30 C 7.520443 7.949051 9.357856 7.679189 6.297676 31 C 8.893681 9.271041 10.651394 8.982490 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645035 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562466 43 H 4.949856 5.359199 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339489 6.861261 8.568464 6.881856 4.849369 46 H 4.542863 5.128370 6.104230 4.615526 3.705918 47 H 8.284971 8.708891 10.371853 8.626564 6.868452 48 H 7.024473 7.442819 8.469460 6.967826 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094499 6.831753 4.141340 4.714045 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707785 1.467784 9.228713 9.083719 25 C 4.595900 4.086198 7.275294 5.192036 4.733794 26 C 9.103093 9.074952 2.508354 10.470054 10.447741 27 C 8.047292 7.457066 2.478027 9.345301 8.832447 28 C 10.288509 10.054785 3.777564 11.645448 11.437862 29 C 9.363070 8.615408 3.758024 10.640938 9.976634 30 C 10.408474 9.852931 4.267242 11.726639 11.228113 31 C 11.747820 11.061670 5.696008 13.049156 12.424065 32 H 2.755003 3.850923 4.315681 3.987154 4.823613 33 H 4.123103 4.469311 3.603011 5.447138 5.719567 34 H 2.910734 4.164712 4.700113 4.191949 5.160255 35 H 4.557896 3.809593 4.073062 5.580075 4.970284 36 H 3.372657 2.980545 5.339607 4.158627 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338931 4.593255 7.099266 3.973359 5.092385 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476805 4.611392 7.992616 5.951924 5.145309 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267113 6.483125 2.664670 8.519204 7.846964 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689700 8.684225 4.627762 10.909238 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848517 2.536774 9.743064 0.000000 25 C 2.089060 7.647813 5.229293 7.992570 0.000000 26 C 8.946701 3.031409 11.056984 1.403410 9.163918 27 C 7.966070 3.767666 9.666358 1.403456 7.754498 28 C 9.991057 4.412899 12.145604 2.424965 9.996024 29 C 9.120094 4.950963 10.888662 2.425607 8.716528 30 C 10.072177 5.213360 12.072666 2.799706 9.795351 31 C 11.306179 6.618453 13.332008 4.228498 10.879428 32 H 4.796133 4.234465 4.852521 5.688890 5.923527 33 H 3.248882 3.772374 6.102532 4.616816 3.889311 34 H 2.646589 4.486130 5.144085 5.965881 4.132300 35 H 6.302705 4.869321 5.724857 4.861525 6.450921 36 H 5.962117 5.803429 4.326549 6.374321 6.414023 37 H 6.875394 4.699029 5.950025 5.372809 7.496382 38 H 3.673157 5.579493 5.078935 5.530396 3.132637 39 H 4.561117 7.205000 3.375561 7.307940 4.113679 40 H 4.628853 8.526019 2.163879 9.961499 5.923753 41 H 5.526694 9.388175 2.146381 9.745326 5.212948 42 H 1.080777 6.913454 4.802091 8.234476 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441351 44 H 3.134277 8.478478 5.777505 8.573189 1.081169 45 H 9.129533 2.740618 11.320887 2.164256 9.571440 46 H 7.305584 4.027155 8.744235 2.147713 6.984469 47 H 10.875705 5.078809 13.146372 3.409895 10.940105 48 H 9.419785 5.892396 11.023354 3.410798 8.786359 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385685 33 H 5.721005 4.889275 6.811799 6.127515 6.989215 34 H 7.010730 6.408500 8.228726 7.720525 8.544562 35 H 6.183986 4.658793 7.121706 5.839206 6.976726 36 H 7.659745 6.338567 8.713616 7.572259 8.678380 37 H 6.511587 5.577203 7.608511 6.821567 7.746663 38 H 6.870216 5.151979 7.714892 6.226499 7.437791 39 H 8.702321 6.877811 9.572994 7.942252 9.238211 40 H 11.146309 10.185182 12.371094 11.508820 12.540440 41 H 11.132319 9.362306 12.046863 10.424757 11.728062 42 H 9.267901 8.513090 10.394512 9.725323 10.605149 43 H 2.929412 4.310478 4.261211 5.311825 5.293570 44 H 9.747149 8.184668 10.470874 9.027911 10.144028 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303228 3.305282 0.000000 34 H 9.906959 2.580050 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523080 1.775829 37 H 9.052991 2.485091 4.904463 4.855809 1.774381 38 H 8.602010 4.033101 2.562090 3.473269 3.482403 39 H 10.377900 4.302695 4.507413 4.623820 3.485576 40 H 13.889917 4.520849 6.126349 4.664965 6.461753 41 H 12.858346 5.800982 6.571342 6.164229 5.526211 42 H 11.887165 4.723768 3.643595 2.545260 6.708985 43 H 6.627853 5.173382 4.588803 5.251776 5.931972 44 H 11.133528 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843946 5.938090 7.036796 6.643075 46 H 4.598775 5.559542 4.387257 5.894438 3.816345 47 H 2.672886 8.958308 7.709237 9.076291 8.137535 48 H 2.673323 8.039366 6.611541 8.245499 6.065115 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973869 6.189569 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196083 7.014367 4.497942 5.229187 4.223839 43 H 6.849706 5.676361 6.556607 8.259964 9.370430 44 H 7.089796 8.242460 3.651739 4.471453 6.714673 45 H 7.968652 6.712043 7.407865 9.222110 11.204175 46 H 5.511429 4.978066 4.227718 5.849169 9.409812 47 H 9.698670 8.516829 8.751710 10.635858 13.286644 48 H 7.819810 7.242032 6.308699 7.905747 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577738 0.000000 44 H 5.418925 4.165960 9.274570 0.000000 45 H 11.589061 9.329962 2.284364 10.237006 0.000000 46 H 8.332397 7.915500 4.775626 7.386223 4.298246 47 H 13.104337 11.234547 4.719091 11.424054 2.460389 48 H 10.350175 10.114547 6.331463 8.977001 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212912662 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670039742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2394. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1535 433. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000991 -0.000001548 -0.000001210 2 9 0.000000664 -0.000000946 0.000000819 3 9 -0.000000563 0.000000916 0.000002160 4 8 -0.000000461 0.000000687 0.000000435 5 7 0.000000320 -0.000000422 0.000001930 6 7 0.000000091 -0.000000198 -0.000001176 7 7 -0.000000049 0.000000254 0.000002256 8 7 0.000000327 -0.000000240 0.000003428 9 7 -0.000000586 0.000000859 -0.000002735 10 6 -0.000000015 0.000000055 0.000000510 11 6 0.000000104 -0.000000156 -0.000000530 12 6 0.000000424 -0.000000584 0.000000989 13 6 -0.000000154 0.000000292 0.000000908 14 6 -0.000000361 0.000000494 -0.000001097 15 6 0.000000317 -0.000000508 -0.000000928 16 6 0.000000164 -0.000000234 0.000001093 17 6 -0.000000692 0.000001035 0.000001176 18 6 0.000000413 -0.000000681 -0.000001518 19 6 0.000000044 -0.000000025 0.000001475 20 6 -0.000000812 0.000001245 0.000001636 21 6 0.000000547 -0.000000732 0.000002636 22 6 0.000000893 -0.000001368 -0.000001564 23 6 -0.000000418 0.000000722 0.000001741 24 6 0.000000194 -0.000000354 -0.000001801 25 6 -0.000000123 0.000000154 0.000003079 26 6 0.000000501 -0.000000781 -0.000002283 27 6 -0.000000301 0.000000412 -0.000001571 28 6 0.000000269 -0.000000449 -0.000002614 29 6 -0.000000424 0.000000708 -0.000001719 30 6 -0.000000163 0.000000298 -0.000002312 31 6 -0.000000680 0.000000505 -0.000002410 32 1 0.000000386 -0.000000593 -0.000000525 33 1 0.000000464 -0.000000672 0.000000743 34 1 0.000000771 -0.000001117 0.000000905 35 1 -0.000000648 0.000000916 -0.000001125 36 1 -0.000000536 0.000000763 -0.000000793 37 1 -0.000000260 0.000000316 -0.000001786 38 1 -0.000000444 0.000000724 0.000001082 39 1 -0.000000936 0.000001435 0.000001091 40 1 0.000000349 -0.000000446 0.000001600 41 1 -0.000001188 0.000001827 0.000001841 42 1 0.000000874 -0.000001206 0.000002577 43 1 0.000001229 -0.000001872 -0.000001835 44 1 -0.000000368 0.000000685 0.000003555 45 1 0.000000839 -0.000001363 -0.000002503 46 1 -0.000000525 0.000000730 -0.000001152 47 1 0.000000449 -0.000000820 -0.000002916 48 1 -0.000000920 0.000001281 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000024 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 50 DE= 5.64D-11 DEPred=-2.77D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.30D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00260 0.00350 0.00378 0.00595 Eigenvalues --- 0.00735 0.01017 0.01250 0.01435 0.01516 Eigenvalues --- 0.01816 0.01889 0.01915 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02172 Eigenvalues --- 0.02183 0.02197 0.02208 0.02213 0.02223 Eigenvalues --- 0.02244 0.02253 0.02257 0.02270 0.02331 Eigenvalues --- 0.02435 0.02488 0.02513 0.02786 0.04043 Eigenvalues --- 0.04861 0.05130 0.05195 0.05589 0.05642 Eigenvalues --- 0.05686 0.05767 0.06085 0.06664 0.06782 Eigenvalues --- 0.07826 0.08059 0.08468 0.09163 0.12713 Eigenvalues --- 0.14186 0.15245 0.15647 0.15945 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16052 0.16096 0.16236 0.16431 0.17148 Eigenvalues --- 0.17381 0.19594 0.20607 0.21706 0.22170 Eigenvalues --- 0.22620 0.22753 0.23222 0.23889 0.23994 Eigenvalues --- 0.24520 0.24646 0.24904 0.24966 0.25001 Eigenvalues --- 0.25273 0.25481 0.25870 0.26573 0.27464 Eigenvalues --- 0.28048 0.28809 0.29804 0.31389 0.32114 Eigenvalues --- 0.32727 0.33660 0.34199 0.34392 0.34451 Eigenvalues --- 0.34453 0.34627 0.34903 0.35132 0.35342 Eigenvalues --- 0.35360 0.35406 0.35465 0.35523 0.35555 Eigenvalues --- 0.35637 0.35895 0.35939 0.36026 0.36398 Eigenvalues --- 0.36939 0.40980 0.41585 0.42321 0.42791 Eigenvalues --- 0.43289 0.44689 0.44809 0.45257 0.46114 Eigenvalues --- 0.46526 0.46534 0.47233 0.47455 0.47586 Eigenvalues --- 0.48921 0.49258 0.49534 0.49887 0.52171 Eigenvalues --- 0.52681 0.53772 0.55134 0.56560 0.60590 Eigenvalues --- 0.64008 0.66455 1.26085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-1.12261569D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.49288596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 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A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 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1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88129 D64 -1.24756 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23668 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91768 0.00000 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0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-9.052106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626066 2 9 0 -3.561106 -1.002396 1.756603 3 9 0 -6.955656 -0.902759 -1.472358 4 8 0 -0.769955 0.268934 -1.209495 5 7 0 -2.130608 1.985611 0.760052 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849541 2.695010 -0.354496 8 7 0 -3.718466 3.485807 0.630244 9 7 0 8.607261 0.942479 -1.740259 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874467 -1.586282 0.302047 12 6 0 -1.374057 0.792762 1.062276 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418638 -0.215447 -1.772591 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165443 20 6 0 -4.753965 -0.374376 -2.131851 21 6 0 -3.251870 2.459118 1.323185 22 6 0 2.408396 -1.239994 2.402976 23 6 0 -5.662024 -0.746225 -1.150344 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830385 3.583199 -0.386483 26 6 0 5.137021 -0.648904 1.222012 27 6 0 3.977525 -0.103044 -0.828193 28 6 0 6.339014 -0.258840 0.653331 29 6 0 5.174316 0.288196 -1.408365 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599849 0.615123 -1.259162 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322346 1.061071 1.186840 34 1 0 -1.753678 0.384211 1.997439 35 1 0 -0.131605 -2.137483 -1.653275 36 1 0 -1.793626 -2.675202 -1.333727 37 1 0 -0.427020 -3.514985 -0.574551 38 1 0 -0.980841 1.219544 -1.284106 39 1 0 -2.686659 0.069150 -2.520302 40 1 0 -5.989028 -1.252754 0.927845 41 1 0 -5.091599 -0.214717 -3.150111 42 1 0 -3.676751 2.036326 2.222519 43 1 0 3.091390 -1.215999 3.240744 44 1 0 -2.896477 4.326355 -1.168965 45 1 0 5.135853 -1.027411 2.239248 46 1 0 3.050985 -0.047856 -1.389625 47 1 0 7.261732 -0.322050 1.221101 48 1 0 5.196945 0.653428 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549463 4.266678 6.301179 0.000000 5 N 4.998518 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814228 7 N 5.872969 4.588791 6.345547 2.789691 1.350728 8 N 7.093377 4.630055 5.844643 4.735676 2.188316 9 N 9.346142 12.809361 15.674216 9.416345 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594296 2.913394 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618673 3.615665 2.750859 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881799 3.502222 5.730211 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042690 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592786 25 C 7.018103 5.114142 6.190380 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453450 7.744192 27 C 4.966228 8.020035 10.981300 4.777272 6.647880 28 C 6.078595 9.989117 13.478926 7.367911 8.762617 29 C 6.285156 9.380311 12.188465 5.947627 7.806739 30 C 6.760330 10.287809 13.389302 7.153467 8.792977 31 C 8.185125 11.673821 14.635988 8.377107 10.031812 32 H 2.798064 2.367221 6.087574 3.310515 4.052879 33 H 3.247198 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967612 6.937215 2.528888 5.178810 36 H 4.822855 3.933497 5.459608 3.119499 5.120610 37 H 3.893295 4.644338 7.088926 3.852116 5.911001 38 H 5.147898 4.565161 6.343345 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375713 42 H 5.775828 3.076407 5.748178 4.832376 2.128835 43 H 2.450050 6.819384 11.102009 6.076153 6.608586 44 H 7.960998 6.115248 6.626659 4.581091 3.128377 45 H 4.437414 8.710376 12.648958 6.960812 8.004235 46 H 4.891117 7.384418 10.043434 3.838278 5.966993 47 H 6.783150 10.857415 14.481922 8.412197 9.682661 48 H 7.108834 9.847548 12.289216 6.102602 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692821 12.806691 0.000000 10 C 3.188368 2.945577 4.382089 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563344 2.419065 3.596581 10.368381 1.549739 13 C 4.629669 3.311500 4.123613 11.727958 1.531760 14 C 3.005468 5.364706 6.864315 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148117 4.289144 12.852682 2.570415 17 C 5.439416 3.597752 4.422985 12.081559 2.544528 18 C 1.375640 5.978844 7.786791 6.859392 4.379809 19 C 6.830554 5.039002 4.737031 14.141379 3.860864 20 C 6.781787 4.584299 4.858234 13.431671 3.839634 21 C 6.057980 2.199269 1.323619 12.341955 3.506263 22 C 2.314645 6.420120 7.938149 7.768880 4.752061 23 C 7.359679 5.197162 4.985780 14.380966 4.327050 24 C 2.448461 6.701729 8.668217 5.391894 5.480407 25 C 6.427157 1.323615 1.353480 11.816339 4.038950 26 C 3.734120 7.904378 9.791101 4.832196 6.778506 27 C 2.826807 6.481374 8.615983 4.833160 5.522522 28 C 4.869351 8.763184 10.732000 3.509612 7.872062 29 C 4.210902 7.499197 9.667585 3.510463 6.815518 30 C 5.062683 8.584754 10.678206 2.592191 7.890972 31 C 6.457319 9.717784 11.828564 1.163398 9.206835 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988696 2.716211 4.209842 9.397864 2.164734 34 H 4.010809 3.298573 3.917845 11.028649 2.202753 35 H 2.762650 5.290664 7.049923 9.266148 2.817750 36 H 4.039092 5.459047 6.746867 11.019589 2.762498 37 H 3.254079 6.374640 7.829191 10.141306 3.496985 38 H 3.749031 1.948285 4.036740 9.602944 1.929583 39 H 5.196860 3.505227 4.760683 11.354462 2.707596 40 H 7.575110 5.862132 5.262887 14.999649 4.724600 41 H 7.517907 5.176187 5.465387 13.819752 4.711254 42 H 6.393834 3.227006 2.153618 12.953650 3.906306 43 H 3.358371 7.254967 8.677317 7.739137 5.765309 44 H 7.140338 2.102550 2.149266 12.004706 4.873284 45 H 4.093161 8.329445 10.067620 5.636276 7.080760 46 H 2.450293 5.710513 7.898867 5.654725 4.728192 47 H 5.836449 9.726277 11.636736 3.489861 8.858524 48 H 4.844871 7.624265 9.842408 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670686 8.285595 6.582108 4.722027 27 C 5.198006 5.745936 6.965651 5.365481 4.114060 28 C 7.343011 7.795164 9.378954 7.654599 5.969860 29 C 6.559493 7.017111 8.230592 6.632008 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271009 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708384 6.236793 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339481 6.861284 8.568469 6.881832 4.849363 46 H 4.542871 5.128299 6.104211 4.615575 3.705923 47 H 8.284967 8.708897 10.371856 8.626553 6.868450 48 H 7.024479 7.442755 8.469442 6.967867 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831741 4.141345 4.714048 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083720 25 C 4.595905 4.086202 7.275284 5.192043 4.733800 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363056 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910732 4.164710 4.700103 4.191947 5.160253 35 H 4.557901 3.809599 4.073064 5.580082 4.970291 36 H 3.372664 2.980546 5.339609 4.158635 3.833328 37 H 4.559702 4.612161 4.325553 5.527748 5.568757 38 H 3.982592 2.870657 4.855547 5.030654 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338935 4.593257 7.099255 3.973363 5.092387 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476811 4.611397 7.992607 5.951932 5.145316 45 H 9.243345 9.483325 2.740964 10.615400 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689681 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229299 7.992546 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163924 27 C 7.966006 3.767662 9.666352 1.403456 7.754427 28 C 9.991049 4.412899 12.145604 2.424964 9.996018 29 C 9.120026 4.950959 10.888657 2.425607 8.716452 30 C 10.072136 5.213358 12.072663 2.799705 9.795307 31 C 11.306132 6.618451 13.332005 4.228497 10.879376 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772379 6.102532 4.616793 3.889310 34 H 2.646589 4.486130 5.144083 5.965863 4.132300 35 H 6.302706 4.869319 5.724864 4.861531 6.450921 36 H 5.962121 5.803427 4.326555 6.374327 6.414025 37 H 6.875397 4.699025 5.950028 5.372821 7.496382 38 H 3.673156 5.579501 5.078938 5.530386 3.132635 39 H 4.561118 7.205006 3.375561 7.307942 4.113681 40 H 4.628858 8.526014 2.163880 9.961492 5.923759 41 H 5.526696 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913455 4.802093 8.234454 3.148975 43 H 7.577629 1.081162 9.804315 2.946044 8.441357 44 H 3.134277 8.478483 5.777513 8.573166 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571475 46 H 7.305493 4.027150 8.744226 2.147713 6.984366 47 H 10.875713 5.078811 13.146374 3.409895 10.940116 48 H 9.419692 5.892391 11.023346 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721009 4.889215 6.811793 6.127456 6.989181 34 H 7.010730 6.408456 8.228719 7.720480 8.544535 35 H 6.183976 4.658825 7.121702 5.839237 6.976739 36 H 7.659736 6.338592 8.713613 7.572286 8.678392 37 H 6.511575 5.577248 7.608508 6.821612 7.746685 38 H 6.870223 5.151941 7.714892 6.226460 7.437772 39 H 8.702327 6.877808 9.572999 7.942249 9.238212 40 H 11.146306 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267904 8.513031 10.394503 9.725259 10.605110 43 H 2.929416 4.310470 4.261211 5.311816 5.293564 44 H 9.747156 8.184596 10.470868 9.027831 10.143982 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303190 3.305284 0.000000 34 H 9.906929 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724169 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601987 4.033102 2.562089 3.473268 3.482401 39 H 10.377900 4.302692 4.507414 4.623818 3.485580 40 H 13.889908 4.520847 6.126348 4.664962 6.461759 41 H 12.858350 5.800979 6.571343 6.164228 5.526218 42 H 11.887120 4.723773 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588809 5.251777 5.931969 44 H 11.133473 6.856813 4.778916 5.183879 7.047004 45 H 4.583455 6.843938 5.938119 7.036816 6.643049 46 H 4.598775 5.559549 4.387169 5.894376 3.816403 47 H 2.672886 8.958304 7.709244 9.076295 8.137522 48 H 2.673323 8.039372 6.611464 8.245440 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662397 2.400292 0.000000 40 H 4.973878 6.189573 6.007239 4.954067 0.000000 41 H 4.497762 6.267661 4.736814 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229188 4.223843 43 H 6.849704 5.676357 6.556615 8.259971 9.370424 44 H 7.089796 8.242460 3.651738 4.471456 6.714681 45 H 7.968629 6.712007 7.407886 9.222118 11.204175 46 H 5.511472 4.978137 4.227654 5.849161 9.409797 47 H 9.698659 8.516813 8.751719 10.635865 13.286642 48 H 7.819849 7.242095 6.308643 7.905740 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418933 4.165960 9.274576 0.000000 45 H 11.589065 9.329992 2.284379 10.237043 0.000000 46 H 8.332396 7.915417 4.775616 7.386116 4.298246 47 H 13.104343 11.234554 4.719095 11.424067 2.460390 48 H 10.350176 10.114461 6.331453 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216624817 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673751988 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1408 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000977 -0.000001420 -0.000001172 2 9 0.000000679 -0.000000952 0.000000815 3 9 -0.000000475 0.000000923 0.000002183 4 8 -0.000000388 0.000000633 0.000000589 5 7 0.000000506 -0.000000467 0.000001938 6 7 0.000000107 -0.000000122 -0.000001185 7 7 -0.000000226 0.000000185 0.000002247 8 7 0.000000235 -0.000000403 0.000003325 9 7 -0.000000621 0.000000839 -0.000002722 10 6 -0.000000020 0.000000109 0.000000370 11 6 0.000000084 -0.000000172 -0.000000528 12 6 0.000000401 -0.000000611 0.000001027 13 6 -0.000000177 0.000000288 0.000000971 14 6 -0.000000356 0.000000503 -0.000001130 15 6 0.000000317 -0.000000608 -0.000000928 16 6 0.000000132 -0.000000216 0.000001049 17 6 -0.000000666 0.000001023 0.000001192 18 6 0.000000414 -0.000000657 -0.000001525 19 6 0.000000150 -0.000000037 0.000001550 20 6 -0.000000776 0.000001272 0.000001608 21 6 0.000000476 -0.000000601 0.000002619 22 6 0.000000923 -0.000001438 -0.000001647 23 6 -0.000000582 0.000000696 0.000001705 24 6 0.000000156 -0.000000336 -0.000001763 25 6 0.000000007 0.000000353 0.000003171 26 6 0.000000447 -0.000000775 -0.000002268 27 6 -0.000000273 0.000000382 -0.000001576 28 6 0.000000270 -0.000000479 -0.000002462 29 6 -0.000000607 0.000000684 -0.000001826 30 6 -0.000000248 0.000000271 -0.000002271 31 6 -0.000000422 0.000000584 -0.000002514 32 1 0.000000389 -0.000000587 -0.000000531 33 1 0.000000493 -0.000000697 0.000000745 34 1 0.000000789 -0.000001092 0.000000913 35 1 -0.000000651 0.000000907 -0.000001128 36 1 -0.000000531 0.000000762 -0.000000794 37 1 -0.000000262 0.000000314 -0.000001778 38 1 -0.000000514 0.000000722 0.000001067 39 1 -0.000000956 0.000001450 0.000001064 40 1 0.000000319 -0.000000449 0.000001580 41 1 -0.000001185 0.000001832 0.000001830 42 1 0.000000912 -0.000001236 0.000002585 43 1 0.000001200 -0.000001904 -0.000001809 44 1 -0.000000369 0.000000675 0.000003565 45 1 0.000000860 -0.000001322 -0.000002502 46 1 -0.000000510 0.000000710 -0.000001155 47 1 0.000000470 -0.000000800 -0.000002902 48 1 -0.000000895 0.000001267 -0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001209 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 0.000000029 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 51 DE= -1.36D-11 DEPred=-9.05D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 9.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00145 0.00244 0.00356 0.00373 0.00600 Eigenvalues --- 0.00731 0.01020 0.01291 0.01440 0.01516 Eigenvalues --- 0.01814 0.01891 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02207 0.02215 0.02223 Eigenvalues --- 0.02244 0.02253 0.02257 0.02270 0.02334 Eigenvalues --- 0.02435 0.02488 0.02513 0.02788 0.04043 Eigenvalues --- 0.04861 0.05122 0.05201 0.05605 0.05641 Eigenvalues --- 0.05685 0.05768 0.06101 0.06673 0.06787 Eigenvalues --- 0.07849 0.08063 0.08474 0.09163 0.12705 Eigenvalues --- 0.14315 0.15285 0.15599 0.15949 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16049 0.16096 0.16239 0.16431 0.17135 Eigenvalues --- 0.17420 0.19580 0.20592 0.21782 0.22168 Eigenvalues --- 0.22634 0.22759 0.23218 0.23895 0.24013 Eigenvalues --- 0.24519 0.24643 0.24907 0.24968 0.25002 Eigenvalues --- 0.25266 0.25491 0.25874 0.26580 0.27455 Eigenvalues --- 0.28056 0.28819 0.29812 0.31394 0.32148 Eigenvalues --- 0.32739 0.33718 0.34204 0.34394 0.34453 Eigenvalues --- 0.34455 0.34627 0.34902 0.35137 0.35342 Eigenvalues --- 0.35360 0.35406 0.35466 0.35524 0.35556 Eigenvalues --- 0.35637 0.35895 0.35943 0.36043 0.36388 Eigenvalues --- 0.36942 0.41096 0.41600 0.42319 0.42798 Eigenvalues --- 0.43205 0.44683 0.44832 0.45290 0.46132 Eigenvalues --- 0.46531 0.46622 0.47278 0.47457 0.47623 Eigenvalues --- 0.48988 0.49279 0.49578 0.49889 0.52165 Eigenvalues --- 0.52660 0.53798 0.55155 0.56550 0.60636 Eigenvalues --- 0.63980 0.66505 1.26129 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-1.94171318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.44737365D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 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-0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000366 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.913278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641717 2.626067 2 9 0 -3.561114 -1.002417 1.756588 3 9 0 -6.955641 -0.902766 -1.472397 4 8 0 -0.769950 0.268973 -1.209469 5 7 0 -2.130636 1.985608 0.760093 6 7 0 1.554267 -1.071632 0.258284 7 7 0 -1.849572 2.695027 -0.354444 8 7 0 -3.718520 3.485776 0.630290 9 7 0 8.607285 0.942395 -1.740291 10 6 0 -1.496286 -0.218671 -0.105496 11 6 0 -0.874460 -1.586267 0.302041 12 6 0 -1.374073 0.792763 1.062303 13 6 0 -2.971536 -0.418613 -0.465980 14 6 0 -0.802678 -2.538947 -0.892618 15 6 0 0.487239 -1.411433 0.912904 16 6 0 -3.933904 -0.794989 0.471485 17 6 0 -3.418626 -0.215422 -1.772595 18 6 0 2.653131 -0.967857 1.079329 19 6 0 -5.274813 -0.964062 0.165415 20 6 0 -4.753949 -0.374356 -2.131867 21 6 0 -3.251912 2.459087 1.323221 22 6 0 2.408397 -1.239961 2.402976 23 6 0 -5.662013 -0.746226 -1.150372 24 6 0 3.939750 -0.572672 0.493811 25 6 0 -2.830431 3.583199 -0.386428 26 6 0 5.137018 -0.648826 1.222035 27 6 0 3.977551 -0.103140 -0.828233 28 6 0 6.339015 -0.258783 0.653346 29 6 0 5.174345 0.288078 -1.408412 30 6 0 6.362773 0.213430 -0.667806 31 6 0 7.599870 0.615058 -1.259188 32 1 0 -1.534425 -2.011542 1.065248 33 1 0 -0.322365 1.061081 1.186873 34 1 0 -1.753692 0.384196 1.997459 35 1 0 -0.131595 -2.137440 -1.653288 36 1 0 -1.793613 -2.675173 -1.333746 37 1 0 -0.427000 -3.514956 -0.574580 38 1 0 -0.980850 1.219580 -1.284073 39 1 0 -2.686645 0.069191 -2.520297 40 1 0 -5.989029 -1.252785 0.927808 41 1 0 -5.091577 -0.214687 -3.150127 42 1 0 -3.676793 2.036274 2.222545 43 1 0 3.091387 -1.215963 3.240747 44 1 0 -2.896528 4.326365 -1.168900 45 1 0 5.135839 -1.027252 2.239300 46 1 0 3.051019 -0.048010 -1.389685 47 1 0 7.261723 -0.321932 1.221139 48 1 0 5.196986 0.653235 -2.430236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549440 4.266676 6.301180 0.000000 5 N 4.998488 3.459417 6.050405 2.945756 0.000000 6 N 2.562240 5.330744 8.685753 3.058350 4.814254 7 N 5.872939 4.588783 6.345540 2.789694 1.350728 8 N 7.093348 4.630033 5.844617 4.735674 2.188317 9 N 9.346145 12.809387 15.674217 9.416359 11.074437 10 C 3.816979 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813932 12 C 3.594267 2.913392 6.360301 2.408375 1.444506 13 C 4.996786 2.372390 4.137678 2.423331 2.826773 14 C 3.952542 4.121673 6.393136 2.825929 4.996651 15 C 1.749683 4.155510 7.832297 2.984754 4.291446 16 C 5.232138 1.354064 3.594606 3.737409 3.326678 17 C 6.231264 3.618673 3.615665 2.750861 3.594156 18 C 2.537153 6.251137 9.942034 4.299515 5.631100 19 C 6.550695 2.338817 2.347631 4.868724 4.352016 20 C 7.391091 4.115507 2.358297 4.139678 4.562306 21 C 5.881770 3.502202 5.730196 4.167883 1.341102 22 C 1.712961 6.009102 10.139893 5.042671 5.805702 23 C 7.502191 3.595807 1.342267 4.996639 4.856276 24 C 3.976362 7.618546 11.076302 5.078465 6.592821 25 C 7.018073 5.114126 6.190361 3.988367 2.087228 26 C 4.704354 8.721713 12.391806 6.453436 7.744186 27 C 4.966231 8.020067 10.981304 4.777298 6.647977 28 C 6.078596 9.989129 13.478924 7.367903 8.762629 29 C 6.285159 9.380344 12.188469 5.947654 7.806841 30 C 6.760332 10.287832 13.389302 7.153476 8.793037 31 C 8.185127 11.673847 14.635988 8.377120 10.031881 32 H 2.798068 2.367225 6.087578 3.310515 4.052875 33 H 3.247165 3.882279 7.411394 2.563244 2.075267 34 H 3.287736 2.290740 6.384078 3.356399 2.058564 35 H 4.398909 4.967609 6.937200 2.528892 5.178812 36 H 4.822866 3.933489 5.459596 3.119507 5.120608 37 H 3.893318 4.644337 7.088918 3.852118 5.911001 38 H 5.147874 4.565157 6.343339 0.976575 2.467270 39 H 6.424905 4.494973 4.501902 2.330644 3.839630 40 H 6.968559 2.577660 2.611099 5.841445 5.040091 41 H 8.343923 5.199874 2.600570 4.761989 5.375713 42 H 5.775799 3.076384 5.748165 4.832371 2.128834 43 H 2.450048 6.819392 11.102009 6.076133 6.608572 44 H 7.960968 6.115233 6.626637 4.581093 3.128377 45 H 4.437414 8.710374 12.648956 6.960787 8.004189 46 H 4.891121 7.384459 10.043441 3.838328 5.967135 47 H 6.783149 10.857420 14.481918 8.412182 9.682650 48 H 7.108838 9.847589 12.289221 6.102644 8.102312 6 7 8 9 10 6 N 0.000000 7 N 5.113636 0.000000 8 N 6.979301 2.255649 0.000000 9 N 7.602347 10.692902 12.806792 0.000000 10 C 3.188378 2.945577 4.382081 10.300621 0.000000 11 C 2.483038 4.439740 5.824264 10.023410 1.556622 12 C 3.563368 2.419066 3.596580 10.368435 1.549739 13 C 4.629674 3.311495 4.123597 11.727971 1.531759 14 C 3.005458 5.364709 6.864304 10.069047 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499274 4.148109 4.289121 12.852700 2.570415 17 C 5.439415 3.597749 4.422970 12.081562 2.544528 18 C 1.375641 5.978859 7.786811 6.859393 4.379812 19 C 6.830559 5.038994 4.737005 14.141392 3.860864 20 C 6.781785 4.584294 4.858214 13.431670 3.839633 21 C 6.058005 2.199269 1.323619 12.342043 3.506257 22 C 2.314644 6.420109 7.938143 7.768884 4.752053 23 C 7.359680 5.197156 4.985756 14.380971 4.327050 24 C 2.448461 6.701764 8.668260 5.391895 5.480417 25 C 6.427183 1.323615 1.353480 11.816436 4.038946 26 C 3.734124 7.904371 9.791101 4.832196 6.778502 27 C 2.826800 6.481480 8.616097 4.833160 5.522553 28 C 4.869354 8.763195 10.732021 3.509612 7.872064 29 C 4.210896 7.499311 9.667711 3.510464 6.815549 30 C 5.062682 8.584820 10.678285 2.592191 7.890989 31 C 6.457318 9.717859 11.828656 1.163398 9.206854 32 H 3.327858 4.926118 5.931270 10.929368 2.141607 33 H 2.988727 2.716210 4.209846 9.397927 2.164734 34 H 4.010830 3.298573 3.917844 11.028699 2.202755 35 H 2.762641 5.290669 7.049916 9.266120 2.817750 36 H 4.039084 5.459048 6.746851 11.019563 2.762499 37 H 3.254061 6.374642 7.829180 10.141261 3.496985 38 H 3.749045 1.948289 4.036740 9.602984 1.929582 39 H 5.196857 3.505228 4.760674 11.354460 2.707597 40 H 7.575117 5.862123 5.262859 14.999665 4.724600 41 H 7.517903 5.176183 5.465370 13.819743 4.711254 42 H 6.393856 3.227006 2.153619 12.953734 3.906298 43 H 3.358371 7.254952 8.677308 7.739146 5.765300 44 H 7.140364 2.102550 2.149266 12.004810 4.873280 45 H 4.093172 8.329396 10.067573 5.636275 7.080746 46 H 2.450280 5.710672 7.899026 5.654725 4.728240 47 H 5.836454 9.726264 11.636730 3.489861 8.858519 48 H 4.844864 7.624422 9.842579 3.491386 7.138945 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834937 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888572 18 C 3.664766 4.395275 5.858884 4.277793 2.217103 19 C 4.446225 4.371112 2.449747 4.857951 5.827532 20 C 4.737412 4.794627 2.440110 4.672658 6.149489 21 C 4.802080 2.524082 3.400148 5.990745 5.397271 22 C 3.912928 4.498494 6.152170 4.781141 2.437327 23 C 5.073050 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515823 6.979312 5.317804 3.577567 25 C 5.569847 3.465015 4.005089 6.469056 6.135271 26 C 6.153296 6.670682 8.285592 6.582120 4.722031 27 C 5.197999 5.746011 6.965670 5.365435 4.114057 28 C 7.343014 7.795173 9.378955 7.654602 5.969862 29 C 6.559486 7.017187 8.230611 6.631962 5.499619 30 C 7.520442 7.949068 9.357859 7.679180 6.297676 31 C 8.893680 9.271060 10.651398 8.982479 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616074 34 H 2.744124 1.088832 2.862897 4.219210 3.069579 35 H 2.163089 4.183811 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783055 3.728837 39 H 3.740340 3.883481 2.130571 3.605697 4.904351 40 H 5.163488 5.049770 3.426916 5.645033 6.478228 41 H 5.619855 5.707833 3.426486 5.375238 7.004543 42 H 4.966307 2.862691 3.708372 6.236780 5.562464 43 H 4.949855 5.359192 7.150848 5.830844 3.498378 44 H 6.419629 4.447749 4.797347 7.182830 6.978976 45 H 6.339493 6.861249 8.568460 6.881869 4.849372 46 H 4.542858 5.128410 6.104240 4.615498 3.705916 47 H 8.284972 8.708889 10.371852 8.626569 6.868454 48 H 7.024469 7.442857 8.469470 6.967802 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617280 6.750250 0.000000 19 C 1.385749 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432138 4.094492 6.831761 4.141327 4.714037 22 C 6.644805 7.241497 1.373309 8.007154 8.521342 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876823 7.707783 1.467784 9.228716 9.083717 25 C 4.595889 4.086191 7.275301 5.192024 4.733785 26 C 9.103094 9.074949 2.508354 10.470055 10.447738 27 C 8.047301 7.457068 2.478027 9.345307 8.832447 28 C 10.288511 10.054782 3.777564 11.645450 11.437859 29 C 9.363079 8.615411 3.758024 10.640944 9.976634 30 C 10.408480 9.852931 4.267242 11.726643 11.228111 31 C 11.747826 11.061670 5.696008 13.049160 12.424064 32 H 2.755005 3.850923 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603017 5.447138 5.719567 34 H 2.910739 4.164716 4.700117 4.191954 5.160260 35 H 4.557894 3.809588 4.073060 5.580071 4.970278 36 H 3.372655 2.980542 5.339606 4.158622 3.833320 37 H 4.559698 4.612157 4.325545 5.527743 5.568751 38 H 3.982587 2.870651 4.855550 5.030649 4.182782 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648183 1.083839 3.414479 41 H 3.846171 2.167109 8.856414 3.404110 1.084593 42 H 3.338916 4.593248 7.099273 3.973344 5.092377 43 H 7.563118 8.277376 2.219313 8.917086 9.545815 44 H 5.476794 4.611384 7.992624 5.951912 5.145298 45 H 9.243341 9.483315 2.740967 10.615398 10.832418 46 H 7.267124 6.483129 2.664670 8.519212 7.846966 47 H 11.230665 11.092505 4.655797 12.597287 12.474846 48 H 9.689711 8.684230 4.627762 10.909246 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711823 8.831849 0.000000 24 C 7.848533 2.536775 9.743064 0.000000 25 C 2.089060 7.647808 5.229282 7.992586 0.000000 26 C 8.946703 3.031408 11.056983 1.403410 9.163920 27 C 7.966109 3.767667 9.666361 1.403456 7.754541 28 C 9.991067 4.412899 12.145603 2.424965 9.996034 29 C 9.120137 4.950965 10.888665 2.425607 8.716577 30 C 10.072205 5.213361 12.072666 2.799706 9.795382 31 C 11.306213 6.618454 13.332009 4.228498 10.879465 32 H 4.796127 4.234466 4.852522 5.688890 5.923523 33 H 3.248885 3.772368 6.102533 4.616829 3.889312 34 H 2.646589 4.486124 5.144091 5.965889 4.132300 35 H 6.302701 4.869323 5.724851 4.861520 6.450919 36 H 5.962108 5.803431 4.326544 6.374317 6.414018 37 H 6.875388 4.699034 5.950022 5.372802 7.496378 38 H 3.673157 5.579486 5.078933 5.530402 3.132637 39 H 4.561113 7.204995 3.375561 7.307937 4.113675 40 H 4.628839 8.526022 2.163879 9.961503 5.923740 41 H 5.526687 9.388171 2.146381 9.745322 5.212941 42 H 1.080777 6.913451 4.802079 8.234491 3.148975 43 H 7.577621 1.081162 9.804315 2.946048 8.441344 44 H 3.134276 8.478473 5.777493 8.573206 1.081169 45 H 9.129520 2.740616 11.320886 2.164256 9.571425 46 H 7.305637 4.027157 8.744239 2.147713 6.984530 47 H 10.875707 5.078808 13.146370 3.409895 10.940105 48 H 9.419842 5.892398 11.023357 3.410798 8.786426 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510981 8.385685 33 H 5.721004 4.889309 6.811804 6.127549 6.989236 34 H 7.010727 6.408524 8.228728 7.720550 8.544577 35 H 6.183990 4.658774 7.121707 5.839186 6.976716 36 H 7.659748 6.338551 8.713617 7.572243 8.678371 37 H 6.511592 5.577177 7.608511 6.821540 7.746649 38 H 6.870213 5.152002 7.714893 6.226522 7.437803 39 H 8.702316 6.877812 9.572989 7.942252 9.238208 40 H 11.146311 10.185189 12.371097 11.508827 12.540446 41 H 11.132315 9.362303 12.046858 10.424754 11.728057 42 H 9.267904 8.513126 10.394522 9.725363 10.605177 43 H 2.929411 4.310482 4.261211 5.311829 5.293572 44 H 9.747151 8.184714 10.470884 9.027963 10.144062 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303250 3.305283 0.000000 34 H 9.906976 2.580050 1.778741 0.000000 35 H 8.216271 3.061735 4.281757 4.724172 0.000000 36 H 9.953326 2.502549 4.741063 4.523081 1.775829 37 H 9.052975 2.485091 4.904465 4.855809 1.774381 38 H 8.602024 4.033101 2.562088 3.473270 3.482404 39 H 10.377898 4.302695 4.507413 4.623824 3.485571 40 H 13.889923 4.520851 6.126350 4.664970 6.461750 41 H 12.858342 5.800983 6.571342 6.164235 5.526204 42 H 11.887197 4.723758 3.643598 2.545259 6.708979 43 H 6.627855 5.173382 4.588794 5.251767 5.931974 44 H 11.133567 6.856807 4.778918 5.183879 7.047003 45 H 4.583454 6.843950 5.938075 7.036782 6.643088 46 H 4.598775 5.559537 4.387306 5.894472 3.816312 47 H 2.672886 8.958310 7.709235 9.076287 8.137540 48 H 2.673324 8.039362 6.611585 8.245532 6.065088 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120407 4.662394 2.400288 0.000000 40 H 4.973865 6.189568 6.007234 4.954067 0.000000 41 H 4.497755 6.267655 4.736809 2.502193 4.302630 42 H 6.196071 7.014358 4.497940 5.229183 4.223823 43 H 6.849708 5.676367 6.556598 8.259958 9.370432 44 H 7.089790 8.242457 3.651739 4.471449 6.714660 45 H 7.968664 6.712062 7.407854 9.222105 11.204177 46 H 5.511404 4.978025 4.227755 5.849172 9.409821 47 H 9.698675 8.516835 8.751706 10.635852 13.286646 48 H 7.819787 7.241995 6.308732 7.905749 11.833694 41 42 43 44 45 41 H 0.000000 42 H 5.994501 0.000000 43 H 10.431047 7.577734 0.000000 44 H 5.418916 4.165960 9.274563 0.000000 45 H 11.589057 9.329950 2.284358 10.236990 0.000000 46 H 8.332396 7.915548 4.775630 7.386286 4.298247 47 H 13.104331 11.234549 4.719090 11.424055 2.460388 48 H 10.350172 10.114600 6.331468 8.977073 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865652 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215421615 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672548121 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2800. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2800. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000958 -0.000001635 -0.000001251 2 9 0.000000598 -0.000000944 0.000000712 3 9 -0.000000793 0.000000886 0.000002095 4 8 -0.000000487 0.000000689 0.000000197 5 7 -0.000000028 -0.000000387 0.000001899 6 7 0.000000089 -0.000000286 -0.000001040 7 7 0.000000193 0.000000230 0.000002154 8 7 0.000000489 -0.000000150 0.000003290 9 7 -0.000000674 0.000000839 -0.000002693 10 6 -0.000000059 -0.000000059 0.000000738 11 6 0.000000157 -0.000000110 -0.000000590 12 6 0.000000559 -0.000000513 0.000000900 13 6 -0.000000164 0.000000326 0.000000753 14 6 -0.000000404 0.000000434 -0.000001015 15 6 0.000000354 -0.000000412 -0.000000945 16 6 0.000000291 -0.000000268 0.000001316 17 6 -0.000000655 0.000001053 0.000001205 18 6 0.000000390 -0.000000613 -0.000001502 19 6 -0.000000119 -0.000000012 0.000001356 20 6 -0.000000937 0.000001195 0.000001645 21 6 0.000000753 -0.000000805 0.000002723 22 6 0.000000930 -0.000001365 -0.000001537 23 6 -0.000000036 0.000000788 0.000001823 24 6 0.000000185 -0.000000413 -0.000001863 25 6 -0.000000401 0.000000111 0.000003293 26 6 0.000000542 -0.000000745 -0.000002335 27 6 -0.000000369 0.000000410 -0.000001526 28 6 0.000000179 -0.000000511 -0.000002584 29 6 -0.000000412 0.000000712 -0.000001645 30 6 -0.000000204 0.000000270 -0.000002291 31 6 -0.000000469 0.000000590 -0.000002531 32 1 0.000000381 -0.000000602 -0.000000500 33 1 0.000000440 -0.000000622 0.000000769 34 1 0.000000688 -0.000001167 0.000000878 35 1 -0.000000628 0.000000951 -0.000001129 36 1 -0.000000549 0.000000755 -0.000000807 37 1 -0.000000259 0.000000323 -0.000001813 38 1 -0.000000400 0.000000774 0.000001105 39 1 -0.000000905 0.000001427 0.000001128 40 1 0.000000396 -0.000000449 0.000001636 41 1 -0.000001189 0.000001828 0.000001856 42 1 0.000000788 -0.000001164 0.000002566 43 1 0.000001277 -0.000001849 -0.000001866 44 1 -0.000000354 0.000000652 0.000003564 45 1 0.000000818 -0.000001385 -0.000002478 46 1 -0.000000505 0.000000747 -0.000001160 47 1 0.000000470 -0.000000817 -0.000002913 48 1 -0.000000925 0.000001295 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001213 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 0.000000057 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 52 DE= -3.23D-11 DEPred=-1.91D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00149 0.00264 0.00350 0.00381 0.00596 Eigenvalues --- 0.00733 0.01017 0.01248 0.01439 0.01517 Eigenvalues --- 0.01817 0.01890 0.01918 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02208 0.02215 0.02223 Eigenvalues --- 0.02244 0.02253 0.02257 0.02270 0.02331 Eigenvalues --- 0.02435 0.02487 0.02512 0.02785 0.04040 Eigenvalues --- 0.04861 0.05118 0.05190 0.05589 0.05642 Eigenvalues --- 0.05686 0.05772 0.06084 0.06662 0.06796 Eigenvalues --- 0.07836 0.08055 0.08467 0.09163 0.12708 Eigenvalues --- 0.14198 0.15226 0.15611 0.15947 0.15992 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16053 0.16096 0.16235 0.16433 0.17149 Eigenvalues --- 0.17391 0.19613 0.20622 0.21686 0.22166 Eigenvalues --- 0.22614 0.22749 0.23214 0.23876 0.24009 Eigenvalues --- 0.24510 0.24646 0.24906 0.24966 0.25001 Eigenvalues --- 0.25265 0.25494 0.25871 0.26567 0.27445 Eigenvalues --- 0.28072 0.28802 0.29806 0.31390 0.32104 Eigenvalues --- 0.32727 0.33654 0.34196 0.34386 0.34450 Eigenvalues --- 0.34454 0.34626 0.34902 0.35142 0.35342 Eigenvalues --- 0.35361 0.35405 0.35466 0.35522 0.35556 Eigenvalues --- 0.35647 0.35895 0.35945 0.36029 0.36385 Eigenvalues --- 0.36931 0.41058 0.41598 0.42319 0.42787 Eigenvalues --- 0.43276 0.44684 0.44798 0.45268 0.46083 Eigenvalues --- 0.46527 0.46532 0.47231 0.47454 0.47603 Eigenvalues --- 0.48912 0.49247 0.49539 0.49871 0.52171 Eigenvalues --- 0.52691 0.53775 0.55157 0.56570 0.60585 Eigenvalues --- 0.63925 0.66470 1.26112 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.14338995D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39778 0.60222 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 -0.00000 0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 -0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10817 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 -0.00000 0.00000 -0.00000 2.10180 A75 2.08954 0.00000 -0.00000 0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 -0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 0.00000 0.00518 D2 -3.12497 -0.00000 -0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 -0.00000 0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 -0.00000 0.00000 -0.00000 3.12582 D5 -2.85076 -0.00000 0.00001 0.00000 0.00001 -2.85075 D6 -0.76639 0.00000 0.00001 0.00000 0.00001 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-0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.943282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626065 2 9 0 -3.561108 -1.002405 1.756597 3 9 0 -6.955651 -0.902761 -1.472371 4 8 0 -0.769954 0.268947 -1.209487 5 7 0 -2.130617 1.985610 0.760066 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849552 2.695016 -0.354479 8 7 0 -3.718482 3.485799 0.630262 9 7 0 8.607269 0.942452 -1.740270 10 6 0 -1.496286 -0.218683 -0.105504 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062285 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538967 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794984 0.471495 17 6 0 -3.418635 -0.215438 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964053 0.165433 20 6 0 -4.753960 -0.374368 -2.131856 21 6 0 -3.251882 2.459109 1.323199 22 6 0 2.408397 -1.239985 2.402976 23 6 0 -5.662020 -0.746225 -1.150354 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830400 3.583200 -0.386463 26 6 0 5.137019 -0.648872 1.222022 27 6 0 3.977535 -0.103082 -0.828208 28 6 0 6.339014 -0.258815 0.653338 29 6 0 5.174326 0.288151 -1.408383 30 6 0 6.362761 0.213457 -0.667793 31 6 0 7.599856 0.615102 -1.259170 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061073 1.186851 34 1 0 -1.753684 0.384205 1.997445 35 1 0 -0.131601 -2.137468 -1.653281 36 1 0 -1.793622 -2.675192 -1.333735 37 1 0 -0.427013 -3.514975 -0.574562 38 1 0 -0.980845 1.219556 -1.284095 39 1 0 -2.686655 0.069165 -2.520300 40 1 0 -5.989028 -1.252766 0.927832 41 1 0 -5.091592 -0.214705 -3.150116 42 1 0 -3.676763 2.036311 2.222530 43 1 0 3.091390 -1.215991 3.240744 44 1 0 -2.896493 4.326359 -1.168942 45 1 0 5.135847 -1.027347 2.239269 46 1 0 3.050998 -0.047917 -1.389649 47 1 0 7.261728 -0.322000 1.221117 48 1 0 5.196960 0.653354 -2.430190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998509 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814236 7 N 5.872961 4.588789 6.345544 2.789692 1.350728 8 N 7.093369 4.630051 5.844638 4.735676 2.188316 9 N 9.346144 12.809369 15.674217 9.416349 11.074387 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594288 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251128 9.942034 4.299521 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881791 3.502218 5.730209 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042685 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618534 11.076302 5.078465 6.592798 25 C 7.018094 5.114139 6.190375 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453445 7.744187 27 C 4.966229 8.020046 10.981302 4.777282 6.647915 28 C 6.078595 9.989120 13.478925 7.367908 8.762619 29 C 6.285157 9.380322 12.188467 5.947637 7.806775 30 C 6.760331 10.287817 13.389302 7.153470 8.792997 31 C 8.185126 11.673830 14.635988 8.377112 10.031835 32 H 2.798065 2.367222 6.087575 3.310515 4.052878 33 H 3.247188 3.882279 7.411394 2.563249 2.075267 34 H 3.287757 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967611 6.937211 2.528889 5.178811 36 H 4.822858 3.933494 5.459604 3.119501 5.120609 37 H 3.893302 4.644337 7.088924 3.852117 5.911001 38 H 5.147891 4.565160 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775820 3.076404 5.748178 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076148 6.608583 44 H 7.960989 6.115245 6.626654 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960803 8.004215 46 H 4.891119 7.384433 10.043437 3.838298 5.967046 47 H 6.783149 10.857415 14.481921 8.412191 9.682654 48 H 7.108836 9.847563 12.289218 6.102618 8.102224 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692848 12.806723 0.000000 10 C 3.188371 2.945577 4.382088 10.300607 0.000000 11 C 2.483039 4.439740 5.824270 10.023412 1.556622 12 C 3.563352 2.419066 3.596581 10.368399 1.549739 13 C 4.629671 3.311498 4.123610 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069065 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499268 4.148114 4.289139 12.852688 2.570415 17 C 5.439416 3.597750 4.422982 12.081561 2.544528 18 C 1.375640 5.978850 7.786797 6.859393 4.379810 19 C 6.830555 5.038999 4.737026 14.141383 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057988 2.199269 1.323619 12.341983 3.506263 22 C 2.314645 6.420118 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701741 8.668231 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816370 4.038949 26 C 3.734122 7.904373 9.791097 4.832196 6.778504 27 C 2.826804 6.481413 8.616024 4.833160 5.522533 28 C 4.869353 8.763185 10.732003 3.509612 7.872062 29 C 4.210899 7.499238 9.667629 3.510463 6.815529 30 C 5.062683 8.584777 10.678232 2.592191 7.890978 31 C 6.457319 9.717809 11.828593 1.163398 9.206841 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988706 2.716211 4.209843 9.397886 2.164734 34 H 4.010816 3.298573 3.917844 11.028666 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039090 5.459047 6.746864 11.019580 2.762498 37 H 3.254074 6.374640 7.829189 10.141291 3.496985 38 H 3.749035 1.948286 4.036741 9.602958 1.929582 39 H 5.196859 3.505226 4.760682 11.354462 2.707596 40 H 7.575112 5.862129 5.262882 14.999654 4.724600 41 H 7.517906 5.176185 5.465384 13.819750 4.711254 42 H 6.393841 3.227006 2.153618 12.953677 3.906305 43 H 3.358371 7.254965 8.677315 7.739141 5.765307 44 H 7.140347 2.102550 2.149266 12.004740 4.873283 45 H 4.093166 8.329424 10.067598 5.636276 7.080754 46 H 2.450287 5.710573 7.898926 5.654725 4.728210 47 H 5.836451 9.726269 11.636728 3.489861 8.858521 48 H 4.844868 7.624322 9.842470 3.491385 7.138918 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515805 6.979308 5.317812 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670683 8.285593 6.582113 4.722029 27 C 5.198003 5.745963 6.965658 5.365463 4.114059 28 C 7.343012 7.795165 9.378954 7.654601 5.969861 29 C 6.559490 7.017138 8.230599 6.631991 5.499620 30 C 7.520443 7.949038 9.357852 7.679194 6.297676 31 C 8.893681 9.271026 10.651390 8.982496 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339486 6.861269 8.568466 6.881847 4.849366 46 H 4.542866 5.128341 6.104222 4.615545 3.705920 47 H 8.284969 8.708892 10.371854 8.626561 6.868451 48 H 7.024475 7.442792 8.469452 6.967843 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094500 6.831747 4.141342 4.714047 22 C 6.644804 7.241503 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083719 25 C 4.595901 4.086199 7.275289 5.192038 4.733796 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047286 7.457064 2.478026 9.345297 8.832446 28 C 10.288507 10.054786 3.777563 11.645447 11.437864 29 C 9.363064 8.615406 3.758024 10.640934 9.976634 30 C 10.408470 9.852931 4.267242 11.726636 11.228113 31 C 11.747815 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910734 4.164711 4.700108 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970288 36 H 3.372661 2.980546 5.339608 4.158631 3.833326 37 H 4.559700 4.612160 4.325550 5.527747 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593257 7.099261 3.973361 5.092387 43 H 7.563117 8.277383 2.219313 8.917084 9.545820 44 H 5.476807 4.611393 7.992612 5.951927 5.145311 45 H 9.243343 9.483321 2.740965 10.615398 10.832423 46 H 7.267105 6.483121 2.664670 8.519199 7.846962 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689692 8.684222 4.627762 10.909232 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848506 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229295 7.992559 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163919 27 C 7.966043 3.767664 9.666356 1.403456 7.754469 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120065 4.950961 10.888660 2.425607 8.716496 30 C 10.072158 5.213359 12.072665 2.799705 9.795332 31 C 11.306158 6.618452 13.332007 4.228497 10.879405 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616805 3.889311 34 H 2.646589 4.486130 5.144084 5.965872 4.132300 35 H 6.302706 4.869320 5.724861 4.861527 6.450921 36 H 5.962119 5.803428 4.326552 6.374323 6.414024 37 H 6.875395 4.699028 5.950026 5.372815 7.496382 38 H 3.673157 5.579497 5.078935 5.530392 3.132636 39 H 4.561118 7.205003 3.375561 7.307941 4.113680 40 H 4.628855 8.526016 2.163879 9.961496 5.923755 41 H 5.526695 9.388177 2.146381 9.745327 5.212951 42 H 1.080777 6.913454 4.802093 8.234465 3.148975 43 H 7.577627 1.081162 9.804316 2.946045 8.441354 44 H 3.134276 8.478481 5.777508 8.573179 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571452 46 H 7.305547 4.027153 8.744231 2.147713 6.984428 47 H 10.875706 5.078810 13.146372 3.409895 10.940107 48 H 9.419746 5.892394 11.023351 3.410798 8.786315 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510985 8.385686 33 H 5.721004 4.889249 6.811795 6.127490 6.989200 34 H 7.010728 6.408481 8.228721 7.720506 8.544549 35 H 6.183983 4.658806 7.121705 5.839218 6.976731 36 H 7.659742 6.338577 8.713615 7.572270 8.678385 37 H 6.511583 5.577221 7.608511 6.821586 7.746673 38 H 6.870219 5.151964 7.714892 6.226483 7.437783 39 H 8.702323 6.877810 9.572996 7.942251 9.238211 40 H 11.146307 10.185177 12.371091 11.508814 12.540436 41 H 11.132322 9.362307 12.046865 10.424758 11.728064 42 H 9.267900 8.513065 10.394506 9.725295 10.605131 43 H 2.929413 4.310475 4.261211 5.311822 5.293568 44 H 9.747151 8.184638 10.470870 9.027878 10.144008 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303211 3.305283 0.000000 34 H 9.906945 2.580052 1.778741 0.000000 35 H 8.216288 3.061735 4.281752 4.724170 0.000000 36 H 9.953342 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485091 4.904462 4.855809 1.774381 38 H 8.602000 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623820 3.485578 40 H 13.889913 4.520848 6.126349 4.664964 6.461756 41 H 12.858348 5.800981 6.571342 6.164229 5.526215 42 H 11.887144 4.723770 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588806 5.251776 5.931970 44 H 11.133504 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843943 5.938100 7.036802 6.643065 46 H 4.598775 5.559544 4.387221 5.894412 3.816368 47 H 2.672886 8.958306 7.709238 9.076291 8.137530 48 H 2.673323 8.039368 6.611508 8.245474 6.065133 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556612 8.259967 9.370427 44 H 7.089795 8.242460 3.651739 4.471454 6.714676 45 H 7.968644 6.712031 7.407873 9.222113 11.204174 46 H 5.511446 4.978094 4.227692 5.849166 9.409806 47 H 9.698666 8.516824 8.751713 10.635861 13.286642 48 H 7.819825 7.242058 6.308676 7.905744 11.833678 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418928 4.165960 9.274574 0.000000 45 H 11.589063 9.329972 2.284370 10.237019 0.000000 46 H 8.332397 7.915466 4.775622 7.386180 4.298246 47 H 13.104339 11.234547 4.719092 11.424057 2.460389 48 H 10.350176 10.114511 6.331459 8.976954 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214735607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671862731 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 488. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2394 712. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001003 -0.000001507 -0.000001178 2 9 0.000000676 -0.000000955 0.000000849 3 9 -0.000000543 0.000000917 0.000002162 4 8 -0.000000444 0.000000681 0.000000487 5 7 0.000000270 -0.000000354 0.000001918 6 7 0.000000074 -0.000000187 -0.000001193 7 7 -0.000000067 0.000000232 0.000002268 8 7 0.000000246 -0.000000332 0.000003485 9 7 -0.000000648 0.000000824 -0.000002707 10 6 -0.000000038 0.000000082 0.000000459 11 6 0.000000098 -0.000000175 -0.000000552 12 6 0.000000435 -0.000000606 0.000001006 13 6 -0.000000168 0.000000291 0.000000918 14 6 -0.000000363 0.000000510 -0.000001100 15 6 0.000000347 -0.000000521 -0.000000948 16 6 0.000000165 -0.000000214 0.000001023 17 6 -0.000000662 0.000001031 0.000001206 18 6 0.000000418 -0.000000673 -0.000001527 19 6 0.000000043 -0.000000033 0.000001471 20 6 -0.000000793 0.000001255 0.000001623 21 6 0.000000557 -0.000000748 0.000002670 22 6 0.000000877 -0.000001392 -0.000001558 23 6 -0.000000457 0.000000706 0.000001775 24 6 0.000000212 -0.000000345 -0.000001784 25 6 0.000000008 0.000000190 0.000003027 26 6 0.000000447 -0.000000771 -0.000002285 27 6 -0.000000301 0.000000383 -0.000001534 28 6 0.000000245 -0.000000464 -0.000002532 29 6 -0.000000502 0.000000696 -0.000001785 30 6 -0.000000236 0.000000272 -0.000002282 31 6 -0.000000456 0.000000589 -0.000002512 32 1 0.000000382 -0.000000593 -0.000000512 33 1 0.000000471 -0.000000679 0.000000743 34 1 0.000000778 -0.000001106 0.000000905 35 1 -0.000000655 0.000000912 -0.000001118 36 1 -0.000000532 0.000000761 -0.000000795 37 1 -0.000000258 0.000000312 -0.000001787 38 1 -0.000000456 0.000000719 0.000001080 39 1 -0.000000953 0.000001441 0.000001086 40 1 0.000000348 -0.000000448 0.000001593 41 1 -0.000001187 0.000001831 0.000001836 42 1 0.000000889 -0.000001203 0.000002545 43 1 0.000001217 -0.000001879 -0.000001831 44 1 -0.000000381 0.000000710 0.000003540 45 1 0.000000848 -0.000001338 -0.000002501 46 1 -0.000000524 0.000000715 -0.000001167 47 1 0.000000473 -0.000000803 -0.000002904 48 1 -0.000000902 0.000001264 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000016 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 53 DE= -3.00D-11 DEPred=-2.94D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00244 0.00356 0.00377 0.00603 Eigenvalues --- 0.00730 0.01019 0.01297 0.01444 0.01516 Eigenvalues --- 0.01815 0.01891 0.01927 0.02047 0.02061 Eigenvalues --- 0.02122 0.02130 0.02164 0.02167 0.02174 Eigenvalues --- 0.02184 0.02197 0.02208 0.02216 0.02224 Eigenvalues --- 0.02244 0.02254 0.02258 0.02270 0.02333 Eigenvalues --- 0.02435 0.02488 0.02513 0.02787 0.04044 Eigenvalues --- 0.04862 0.05129 0.05198 0.05604 0.05642 Eigenvalues --- 0.05686 0.05770 0.06100 0.06675 0.06790 Eigenvalues --- 0.07853 0.08068 0.08475 0.09164 0.12714 Eigenvalues --- 0.14337 0.15285 0.15628 0.15950 0.15991 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16008 Eigenvalues --- 0.16051 0.16096 0.16241 0.16433 0.17148 Eigenvalues --- 0.17426 0.19587 0.20616 0.21789 0.22165 Eigenvalues --- 0.22635 0.22756 0.23228 0.23902 0.24009 Eigenvalues --- 0.24522 0.24639 0.24911 0.24967 0.25003 Eigenvalues --- 0.25260 0.25506 0.25876 0.26593 0.27432 Eigenvalues --- 0.28084 0.28830 0.29822 0.31395 0.32151 Eigenvalues --- 0.32744 0.33714 0.34203 0.34418 0.34453 Eigenvalues --- 0.34455 0.34627 0.34900 0.35175 0.35341 Eigenvalues --- 0.35361 0.35410 0.35467 0.35523 0.35559 Eigenvalues --- 0.35648 0.35895 0.35949 0.36040 0.36393 Eigenvalues --- 0.36931 0.41124 0.41605 0.42322 0.42800 Eigenvalues --- 0.43292 0.44677 0.44858 0.45292 0.46124 Eigenvalues --- 0.46528 0.46659 0.47289 0.47459 0.47627 Eigenvalues --- 0.49025 0.49262 0.49596 0.49926 0.52178 Eigenvalues --- 0.52667 0.53810 0.55154 0.56577 0.60683 Eigenvalues --- 0.63911 0.66523 1.26177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.91289616D-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: 0.75328 0.24672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 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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=-2.835271D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641740 2.626066 2 9 0 -3.561110 -1.002410 1.756594 3 9 0 -6.955649 -0.902763 -1.472379 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130623 1.985609 0.760073 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849557 2.695019 -0.354470 8 7 0 -3.718491 3.485795 0.630270 9 7 0 8.607273 0.942436 -1.740276 10 6 0 -1.496286 -0.218680 -0.105502 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792763 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892610 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794987 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967865 1.079330 19 6 0 -5.274815 -0.964056 0.165428 20 6 0 -4.753957 -0.374365 -2.131859 21 6 0 -3.251890 2.459104 1.323205 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662018 -0.746226 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583200 -0.386454 26 6 0 5.137019 -0.648860 1.222025 27 6 0 3.977539 -0.103097 -0.828215 28 6 0 6.339014 -0.258807 0.653340 29 6 0 5.174331 0.288132 -1.408390 30 6 0 6.362764 0.213450 -0.667796 31 6 0 7.599860 0.615090 -1.259176 32 1 0 -1.534429 -2.011543 1.065253 33 1 0 -0.322357 1.061075 1.186858 34 1 0 -1.753688 0.384203 1.997449 35 1 0 -0.131600 -2.137460 -1.653282 36 1 0 -1.793619 -2.675187 -1.333737 37 1 0 -0.427009 -3.514970 -0.574567 38 1 0 -0.980846 1.219563 -1.284089 39 1 0 -2.686653 0.069173 -2.520299 40 1 0 -5.989028 -1.252773 0.927825 41 1 0 -5.091588 -0.214700 -3.150119 42 1 0 -3.676771 2.036303 2.222534 43 1 0 3.091389 -1.215984 3.240745 44 1 0 -2.896501 4.326362 -1.168931 45 1 0 5.135845 -1.027322 2.239277 46 1 0 3.051003 -0.047941 -1.389658 47 1 0 7.261727 -0.321983 1.221123 48 1 0 5.196967 0.653322 -2.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998505 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330738 8.685754 3.058349 4.814241 7 N 5.872956 4.588789 6.345544 2.789692 1.350728 8 N 7.093365 4.630050 5.844636 4.735676 2.188316 9 N 9.346144 12.809375 15.674217 9.416352 11.074401 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594284 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393141 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299519 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881787 3.502217 5.730207 4.167886 1.341102 22 C 1.712961 6.009098 10.139893 5.042682 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618538 11.076303 5.078465 6.592805 25 C 7.018090 5.114138 6.190373 3.988368 2.087227 26 C 4.704354 8.721709 12.391807 6.453443 7.744188 27 C 4.966230 8.020052 10.981303 4.777287 6.647932 28 C 6.078595 9.989123 13.478925 7.367907 8.762622 29 C 6.285157 9.380328 12.188467 5.947642 7.806793 30 C 6.760331 10.287821 13.389302 7.153472 8.793008 31 C 8.185127 11.673835 14.635988 8.377114 10.031848 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247182 3.882279 7.411394 2.563249 2.075267 34 H 3.287754 2.290738 6.384073 3.356400 2.058563 35 H 4.398904 4.967609 6.937207 2.528890 5.178811 36 H 4.822860 3.933491 5.459602 3.119503 5.120609 37 H 3.893305 4.644336 7.088922 3.852117 5.911001 38 H 5.147887 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775817 3.076403 5.748176 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076144 6.608582 44 H 7.960985 6.115244 6.626651 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960799 8.004209 46 H 4.891119 7.384440 10.043438 3.838306 5.967070 47 H 6.783149 10.857417 14.481920 8.412189 9.682654 48 H 7.108837 9.847570 12.289219 6.102625 8.102248 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692862 12.806741 0.000000 10 C 3.188373 2.945577 4.382087 10.300611 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311497 4.123609 11.727965 1.531760 14 C 3.005463 5.364707 6.864312 10.069060 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289138 12.852691 2.570415 17 C 5.439416 3.597749 4.422981 12.081561 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379811 19 C 6.830556 5.038999 4.737024 14.141385 3.860864 20 C 6.781786 4.584296 4.858229 13.431671 3.839634 21 C 6.057993 2.199269 1.323619 12.341999 3.506262 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197159 4.985774 14.380969 4.327050 24 C 2.448461 6.701747 8.668238 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816387 4.038949 26 C 3.734122 7.904373 9.791098 4.832196 6.778504 27 C 2.826803 6.481430 8.616043 4.833160 5.522539 28 C 4.869353 8.763188 10.732007 3.509612 7.872063 29 C 4.210899 7.499258 9.667651 3.510463 6.815534 30 C 5.062683 8.584788 10.678245 2.592191 7.890981 31 C 6.457319 9.717823 11.828610 1.163398 9.206845 32 H 3.327859 4.926119 5.931278 10.929369 2.141607 33 H 2.988713 2.716211 4.209843 9.397898 2.164734 34 H 4.010821 3.298573 3.917844 11.028677 2.202753 35 H 2.762646 5.290666 7.049922 9.266133 2.817750 36 H 4.039088 5.459048 6.746862 11.019575 2.762498 37 H 3.254070 6.374641 7.829188 10.141282 3.496985 38 H 3.749038 1.948287 4.036741 9.602965 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575113 5.862129 5.262880 14.999657 4.724600 41 H 7.517906 5.176184 5.465382 13.819748 4.711254 42 H 6.393846 3.227006 2.153618 12.953693 3.906304 43 H 3.358371 7.254962 8.677314 7.739142 5.765305 44 H 7.140351 2.102550 2.149266 12.004758 4.873283 45 H 4.093167 8.329417 10.067591 5.636276 7.080752 46 H 2.450285 5.710599 7.898953 5.654725 4.728219 47 H 5.836452 9.726268 11.636728 3.489861 8.858521 48 H 4.844867 7.624349 9.842499 3.491386 7.138925 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400157 5.990752 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569849 3.465015 4.005097 6.469059 6.135270 26 C 6.153294 6.670684 8.285593 6.582115 4.722029 27 C 5.198002 5.745977 6.965661 5.365456 4.114058 28 C 7.343013 7.795168 9.378955 7.654601 5.969861 29 C 6.559489 7.017152 8.230602 6.631983 5.499620 30 C 7.520443 7.949047 9.357854 7.679190 6.297676 31 C 8.893681 9.271036 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645036 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708382 6.236789 5.562466 43 H 4.949856 5.359200 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797355 7.182832 6.978976 45 H 6.339488 6.861265 8.568464 6.881853 4.849368 46 H 4.542864 5.128360 6.104227 4.615533 3.705919 47 H 8.284970 8.708892 10.371854 8.626563 6.868452 48 H 7.024473 7.442810 8.469457 6.967832 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094499 6.831752 4.141341 4.714045 22 C 6.644804 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595900 4.086198 7.275293 5.192037 4.733794 26 C 9.103092 9.074953 2.508354 10.470054 10.447741 27 C 8.047290 7.457065 2.478027 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645448 11.437863 29 C 9.363068 8.615408 3.758024 10.640937 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747818 11.061670 5.696008 13.049155 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823613 33 H 4.123103 4.469312 3.603009 5.447138 5.719567 34 H 2.910734 4.164711 4.700112 4.191949 5.160255 35 H 4.557896 3.809594 4.073062 5.580076 4.970285 36 H 3.372658 2.980545 5.339608 4.158628 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593255 7.099265 3.973359 5.092386 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476805 4.611391 7.992615 5.951925 5.145309 45 H 9.243343 9.483320 2.740966 10.615399 10.832422 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689697 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711834 8.831850 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229293 7.992567 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163920 27 C 7.966061 3.767665 9.666357 1.403456 7.754488 28 C 9.991056 4.412899 12.145604 2.424964 9.996023 29 C 9.120084 4.950962 10.888661 2.425607 8.716517 30 C 10.072171 5.213360 12.072665 2.799705 9.795345 31 C 11.306173 6.618453 13.332007 4.228497 10.879421 32 H 4.796134 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616813 3.889311 34 H 2.646589 4.486130 5.144085 5.965878 4.132300 35 H 6.302705 4.869321 5.724858 4.861526 6.450921 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875394 4.699029 5.950025 5.372811 7.496381 38 H 3.673157 5.579495 5.078935 5.530395 3.132636 39 H 4.561117 7.205001 3.375561 7.307940 4.113678 40 H 4.628853 8.526018 2.163879 9.961498 5.923753 41 H 5.526694 9.388176 2.146381 9.745326 5.212948 42 H 1.080777 6.913454 4.802091 8.234473 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777506 8.573186 1.081169 45 H 9.129537 2.740619 11.320888 2.164256 9.571445 46 H 7.305571 4.027154 8.744233 2.147713 6.984455 47 H 10.875707 5.078809 13.146372 3.409895 10.940106 48 H 9.419772 5.892395 11.023352 3.410798 8.786344 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721005 4.889267 6.811799 6.127507 6.989211 34 H 7.010730 6.408494 8.228725 7.720519 8.544559 35 H 6.183985 4.658797 7.121706 5.839210 6.976728 36 H 7.659743 6.338570 8.713616 7.572263 8.678381 37 H 6.511585 5.577209 7.608510 6.821573 7.746666 38 H 6.870217 5.151974 7.714892 6.226494 7.437788 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371093 11.508818 12.540439 41 H 11.132320 9.362306 12.046863 10.424757 11.728062 42 H 9.267902 8.513082 10.394511 9.725314 10.605144 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747150 8.184658 10.470873 9.027900 10.144022 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724171 0.000000 36 H 9.953337 2.502549 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623820 3.485576 40 H 13.889916 4.520849 6.126349 4.664964 6.461754 41 H 12.858346 5.800982 6.571342 6.164229 5.526212 42 H 11.887159 4.723768 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588804 5.251776 5.931971 44 H 11.133520 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843945 5.938094 7.036799 6.643072 46 H 4.598775 5.559543 4.387245 5.894429 3.816353 47 H 2.672886 8.958307 7.709238 9.076292 8.137533 48 H 2.673323 8.039366 6.611530 8.245491 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196084 7.014368 4.497942 5.229187 4.223840 43 H 6.849706 5.676361 6.556608 8.259965 9.370429 44 H 7.089795 8.242459 3.651739 4.471453 6.714674 45 H 7.968649 6.712038 7.407868 9.222111 11.204175 46 H 5.511435 4.978075 4.227709 5.849168 9.409810 47 H 9.698668 8.516826 8.751711 10.635859 13.286644 48 H 7.819815 7.242041 6.308691 7.905745 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589061 9.329967 2.284366 10.237011 0.000000 46 H 8.332397 7.915489 4.775624 7.386207 4.298246 47 H 13.104337 11.234548 4.719092 11.424056 2.460389 48 H 10.350174 10.114535 6.331462 8.976985 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213437395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670564489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.89D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1296. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2984 209. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000001002 -0.000001442 -0.000001182 2 9 0.000000675 -0.000000953 0.000000876 3 9 -0.000000567 0.000000918 0.000002158 4 8 -0.000000461 0.000000684 0.000000461 5 7 0.000000145 -0.000000307 0.000002034 6 7 0.000000025 -0.000000149 -0.000001227 7 7 -0.000000084 0.000000123 0.000002160 8 7 0.000000161 -0.000000447 0.000003539 9 7 -0.000000609 0.000000852 -0.000002724 10 6 -0.000000049 0.000000056 0.000000487 11 6 0.000000065 -0.000000166 -0.000000572 12 6 0.000000441 -0.000000609 0.000000998 13 6 -0.000000195 0.000000288 0.000000894 14 6 -0.000000365 0.000000503 -0.000001110 15 6 0.000000392 -0.000000584 -0.000000941 16 6 0.000000166 -0.000000195 0.000000934 17 6 -0.000000627 0.000001025 0.000001267 18 6 0.000000344 -0.000000653 -0.000001520 19 6 0.000000065 -0.000000027 0.000001503 20 6 -0.000000775 0.000001255 0.000001615 21 6 0.000000657 -0.000000748 0.000002668 22 6 0.000000874 -0.000001479 -0.000001480 23 6 -0.000000457 0.000000704 0.000001787 24 6 0.000000275 -0.000000336 -0.000001781 25 6 0.000000100 0.000000327 0.000003051 26 6 0.000000544 -0.000000790 -0.000002257 27 6 -0.000000296 0.000000437 -0.000001636 28 6 0.000000252 -0.000000423 -0.000002696 29 6 -0.000000314 0.000000714 -0.000001683 30 6 -0.000000126 0.000000319 -0.000002350 31 6 -0.000000769 0.000000475 -0.000002364 32 1 0.000000394 -0.000000592 -0.000000515 33 1 0.000000476 -0.000000675 0.000000746 34 1 0.000000785 -0.000001105 0.000000888 35 1 -0.000000657 0.000000908 -0.000001112 36 1 -0.000000521 0.000000762 -0.000000788 37 1 -0.000000259 0.000000315 -0.000001785 38 1 -0.000000442 0.000000711 0.000001086 39 1 -0.000000955 0.000001430 0.000001093 40 1 0.000000349 -0.000000443 0.000001593 41 1 -0.000001199 0.000001828 0.000001823 42 1 0.000000910 -0.000001158 0.000002494 43 1 0.000001233 -0.000001882 -0.000001842 44 1 -0.000000387 0.000000716 0.000003524 45 1 0.000000832 -0.000001369 -0.000002510 46 1 -0.000000550 0.000000732 -0.000001150 47 1 0.000000440 -0.000000830 -0.000002911 48 1 -0.000000938 0.000001278 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001211 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 0.000000042 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 54 DE= 2.50D-11 DEPred=-2.84D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00267 0.00346 0.00377 0.00593 Eigenvalues --- 0.00736 0.01016 0.01245 0.01438 0.01517 Eigenvalues --- 0.01817 0.01891 0.01920 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02209 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02259 0.02270 0.02341 Eigenvalues --- 0.02436 0.02487 0.02512 0.02786 0.04041 Eigenvalues --- 0.04862 0.05122 0.05194 0.05585 0.05641 Eigenvalues --- 0.05686 0.05767 0.06079 0.06662 0.06801 Eigenvalues --- 0.07830 0.08052 0.08467 0.09164 0.12693 Eigenvalues --- 0.14173 0.15216 0.15602 0.15946 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16008 Eigenvalues --- 0.16053 0.16096 0.16241 0.16431 0.17151 Eigenvalues --- 0.17388 0.19614 0.20624 0.21696 0.22164 Eigenvalues --- 0.22617 0.22748 0.23204 0.23878 0.23985 Eigenvalues --- 0.24489 0.24646 0.24911 0.24964 0.25001 Eigenvalues --- 0.25264 0.25500 0.25869 0.26580 0.27432 Eigenvalues --- 0.28090 0.28805 0.29810 0.31393 0.32108 Eigenvalues --- 0.32737 0.33658 0.34195 0.34354 0.34449 Eigenvalues --- 0.34452 0.34626 0.34899 0.35113 0.35341 Eigenvalues --- 0.35359 0.35409 0.35465 0.35521 0.35558 Eigenvalues --- 0.35648 0.35895 0.35948 0.36025 0.36387 Eigenvalues --- 0.36941 0.40933 0.41586 0.42322 0.42787 Eigenvalues --- 0.43399 0.44670 0.44798 0.45269 0.46087 Eigenvalues --- 0.46530 0.46566 0.47243 0.47458 0.47583 Eigenvalues --- 0.48926 0.49252 0.49558 0.49929 0.52175 Eigenvalues --- 0.52645 0.53777 0.55106 0.56613 0.60630 Eigenvalues --- 0.63824 0.66499 1.26122 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.70883586D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58212411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88130 D64 -1.24755 0.00000 0.00000 0.00002 0.00002 -1.24754 D65 -2.23667 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91768 0.00000 0.00000 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D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00005 0.00005 -2.96450 D90 0.17929 0.00000 0.00000 0.00005 0.00005 0.17935 D91 0.19230 0.00000 0.00000 0.00006 0.00006 0.19236 D92 -2.94703 0.00000 0.00000 0.00006 0.00006 -2.94697 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000288 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.579641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641762 2.626066 2 9 0 -3.561104 -1.002385 1.756607 3 9 0 -6.955659 -0.902758 -1.472349 4 8 0 -0.769955 0.268926 -1.209500 5 7 0 -2.130602 1.985612 0.760044 6 7 0 1.554258 -1.071639 0.258289 7 7 0 -1.849537 2.695007 -0.354508 8 7 0 -3.718459 3.485808 0.630234 9 7 0 8.607257 0.942495 -1.740251 10 6 0 -1.496284 -0.218691 -0.105510 11 6 0 -0.874468 -1.586285 0.302047 12 6 0 -1.374052 0.792763 1.062270 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802693 -2.538983 -0.892598 15 6 0 0.487233 -1.411452 0.912908 16 6 0 -3.933903 -0.794976 0.471504 17 6 0 -3.418640 -0.215454 -1.772591 18 6 0 2.653124 -0.967875 1.079332 19 6 0 -5.274816 -0.964041 0.165449 20 6 0 -4.753967 -0.374382 -2.131848 21 6 0 -3.251863 2.459121 1.323177 22 6 0 2.408396 -1.240000 2.402976 23 6 0 -5.662026 -0.746224 -1.150338 24 6 0 3.939739 -0.572673 0.493818 25 6 0 -2.830380 3.583197 -0.386495 26 6 0 5.137022 -0.648924 1.222007 27 6 0 3.977520 -0.103021 -0.828184 28 6 0 6.339015 -0.258856 0.653327 29 6 0 5.174310 0.288224 -1.408354 30 6 0 6.362753 0.213479 -0.667782 31 6 0 7.599845 0.615135 -1.259155 32 1 0 -1.534435 -2.011544 1.065261 33 1 0 -0.322341 1.061071 1.186830 34 1 0 -1.753671 0.384216 1.997435 35 1 0 -0.131606 -2.137492 -1.653273 36 1 0 -1.793629 -2.675206 -1.333724 37 1 0 -0.427025 -3.514991 -0.574545 38 1 0 -0.980840 1.219536 -1.284114 39 1 0 -2.686662 0.069138 -2.520304 40 1 0 -5.989028 -1.252743 0.927854 41 1 0 -5.091603 -0.214727 -3.150108 42 1 0 -3.676743 2.036332 2.222512 43 1 0 3.091391 -1.216006 3.240743 44 1 0 -2.896472 4.326351 -1.168979 45 1 0 5.135856 -1.027451 2.239235 46 1 0 3.050977 -0.047817 -1.389610 47 1 0 7.261735 -0.322082 1.221091 48 1 0 5.196937 0.653475 -2.430144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549466 4.266677 6.301179 0.000000 5 N 4.998522 3.459422 6.050407 2.945756 0.000000 6 N 2.562240 5.330729 8.685753 3.058347 4.814222 7 N 5.872974 4.588788 6.345547 2.789691 1.350728 8 N 7.093380 4.630049 5.844641 4.735676 2.188316 9 N 9.346141 12.809355 15.674217 9.416342 11.074348 10 C 3.816997 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395310 3.813933 12 C 3.594299 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121680 6.393147 2.825925 4.996651 15 C 1.749683 4.155501 7.832296 2.984764 4.291442 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231273 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251121 9.942033 4.299524 5.631081 19 C 6.550692 2.338817 2.347631 4.868723 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881801 3.502216 5.730210 4.167886 1.341102 22 C 1.712962 6.009092 10.139892 5.042694 5.805713 23 C 7.502191 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618525 11.076302 5.078465 6.592779 25 C 7.018107 5.114138 6.190379 3.988368 2.087227 26 C 4.704354 8.721704 12.391808 6.453453 7.744195 27 C 4.966227 8.020028 10.981299 4.777266 6.647858 28 C 6.078595 9.989115 13.478927 7.367913 8.762616 29 C 6.285155 9.380304 12.188465 5.947622 7.806717 30 C 6.760329 10.287804 13.389302 7.153465 8.792965 31 C 8.185124 11.673816 14.635988 8.377105 10.031799 32 H 2.798063 2.367223 6.087572 3.310515 4.052879 33 H 3.247204 3.882278 7.411394 2.563250 2.075267 34 H 3.287765 2.290737 6.384073 3.356400 2.058564 35 H 4.398897 4.967615 6.937219 2.528888 5.178810 36 H 4.822854 3.933503 5.459610 3.119496 5.120610 37 H 3.893292 4.644342 7.088926 3.852116 5.911001 38 H 5.147902 4.565160 6.343345 0.976575 2.467267 39 H 6.424918 4.494972 4.501902 2.330640 3.839630 40 H 6.968552 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375715 42 H 5.775829 3.076401 5.748177 4.832375 2.128835 43 H 2.450050 6.819382 11.102008 6.076157 6.608588 44 H 7.961003 6.115245 6.626659 4.581092 3.128377 45 H 4.437415 8.710377 12.648958 6.960818 8.004248 46 H 4.891116 7.384409 10.043432 3.838267 5.966960 47 H 6.783150 10.857414 14.481923 8.412201 9.682666 48 H 7.108833 9.847539 12.289215 6.102594 8.102143 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979270 2.255649 0.000000 9 N 7.602348 10.692807 12.806675 0.000000 10 C 3.188366 2.945577 4.382088 10.300596 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563338 2.419065 3.596580 10.368368 1.549739 13 C 4.629668 3.311500 4.123611 11.727956 1.531760 14 C 3.005471 5.364706 6.864314 10.069079 2.546435 15 C 1.297128 4.891814 6.461494 8.860875 2.528675 16 C 5.499264 4.148115 4.289139 12.852678 2.570415 17 C 5.439415 3.597754 4.422985 12.081559 2.544528 18 C 1.375640 5.978843 7.786787 6.859392 4.379808 19 C 6.830553 5.039001 4.737027 14.141376 3.860864 20 C 6.781786 4.584300 4.858234 13.431672 3.839634 21 C 6.057974 2.199269 1.323619 12.341939 3.506263 22 C 2.314645 6.420124 7.938150 7.768879 4.752063 23 C 7.359679 5.197162 4.985778 14.380966 4.327050 24 C 2.448461 6.701724 8.668210 5.391894 5.480405 25 C 6.427153 1.323615 1.353480 11.816323 4.038950 26 C 3.734119 7.904384 9.791106 4.832195 6.778507 27 C 2.826808 6.481352 8.615960 4.833159 5.522515 28 C 4.869351 8.763186 10.732001 3.509612 7.872062 29 C 4.210903 7.499175 9.667561 3.510463 6.815511 30 C 5.062683 8.584744 10.678194 2.592190 7.890969 31 C 6.457319 9.717771 11.828549 1.163398 9.206831 32 H 3.327860 4.926120 5.931280 10.929371 2.141607 33 H 2.988689 2.716210 4.209842 9.397849 2.164734 34 H 4.010802 3.298573 3.917845 11.028635 2.202753 35 H 2.762652 5.290664 7.049924 9.266153 2.817750 36 H 4.039094 5.459046 6.746866 11.019594 2.762497 37 H 3.254083 6.374640 7.829190 10.141316 3.496985 38 H 3.749028 1.948286 4.036741 9.602938 1.929583 39 H 5.196859 3.505230 4.760685 11.354463 2.707596 40 H 7.575109 5.862130 5.262881 14.999646 4.724600 41 H 7.517907 5.176189 5.465388 13.819755 4.711254 42 H 6.393827 3.227006 2.153618 12.953633 3.906305 43 H 3.358371 7.254972 8.677319 7.739135 5.765311 44 H 7.140335 2.102550 2.149266 12.004691 4.873284 45 H 4.093159 8.329461 10.067636 5.636276 7.080763 46 H 2.450296 5.710478 7.898832 5.654724 4.728181 47 H 5.836448 9.726285 11.636744 3.489861 8.858525 48 H 4.844873 7.624232 9.842373 3.491385 7.138894 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834946 4.485680 17 C 3.557543 3.637757 1.395858 3.607818 4.888575 18 C 3.664765 4.395257 5.858881 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857962 5.827528 20 C 4.737412 4.794627 2.440110 4.672666 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397267 22 C 3.912928 4.498503 6.152174 4.781135 2.437327 23 C 5.073050 5.064665 2.795423 5.185897 6.520191 24 C 4.923492 5.515789 6.979305 5.317818 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153290 6.670687 8.285595 6.582104 4.722026 27 C 5.198008 5.745918 6.965646 5.365492 4.114061 28 C 7.343010 7.795161 9.378955 7.654597 5.969859 29 C 6.559494 7.017092 8.230588 6.632019 5.499623 30 C 7.520444 7.949012 9.357847 7.679206 6.297676 31 C 8.893682 9.270997 10.651383 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862893 4.219210 3.069572 35 H 2.163088 4.183807 3.525535 1.090954 2.737769 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740339 3.883479 2.130570 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645044 6.478222 41 H 5.619856 5.707833 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708383 6.236792 5.562461 43 H 4.949856 5.359205 7.150854 5.830837 3.498379 44 H 6.419632 4.447749 4.797359 7.182834 6.978975 45 H 6.339478 6.861292 8.568471 6.881822 4.849361 46 H 4.542874 5.128272 6.104204 4.615593 3.705925 47 H 8.284965 8.708899 10.371858 8.626548 6.868449 48 H 7.024482 7.442731 8.469436 6.967883 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094502 6.831737 4.141342 4.714049 22 C 6.644801 7.241506 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467784 9.228706 9.083720 25 C 4.595903 4.086204 7.275282 5.192041 4.733802 26 C 9.103091 9.074958 2.508353 10.470052 10.447746 27 C 8.047273 7.457059 2.478026 9.345287 8.832443 28 C 10.288505 10.054789 3.777563 11.645445 11.437867 29 C 9.363051 8.615402 3.758024 10.640924 9.976632 30 C 10.408462 9.852930 4.267241 11.726630 11.228114 31 C 11.747806 11.061668 5.696007 13.049146 12.424066 32 H 2.755001 3.850918 4.315680 3.987151 4.823607 33 H 4.123103 4.469313 3.602994 5.447138 5.719568 34 H 2.910733 4.164712 4.700096 4.191949 5.160255 35 H 4.557904 3.809601 4.073064 5.580086 4.970294 36 H 3.372668 2.980545 5.339610 4.158639 3.833327 37 H 4.559704 4.612160 4.325555 5.527750 5.568757 38 H 3.982591 2.870658 4.855548 5.030654 4.182788 39 H 3.354581 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846171 2.167109 8.856421 3.404109 1.084593 42 H 3.338931 4.593257 7.099249 3.973359 5.092387 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476808 4.611399 7.992606 5.951929 5.145318 45 H 9.243346 9.483327 2.740964 10.615400 10.832427 46 H 7.267086 6.483110 2.664671 8.519185 7.846956 47 H 11.230664 11.092516 4.655797 12.597286 12.474857 48 H 9.689675 8.684214 4.627762 10.909220 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711836 8.831849 0.000000 24 C 7.848486 2.536773 9.743062 0.000000 25 C 2.089060 7.647820 5.229299 7.992541 0.000000 26 C 8.946707 3.031412 11.056985 1.403410 9.163930 27 C 7.965984 3.767661 9.666351 1.403456 7.754405 28 C 9.991048 4.412900 12.145605 2.424964 9.996020 29 C 9.120002 4.950958 10.888656 2.425606 8.716427 30 C 10.072123 5.213357 12.072663 2.799705 9.795295 31 C 11.306117 6.618449 13.332005 4.228496 10.879362 32 H 4.796136 4.234464 4.852516 5.688891 5.923529 33 H 3.248882 3.772381 6.102533 4.616785 3.889310 34 H 2.646589 4.486127 5.144085 5.965854 4.132301 35 H 6.302706 4.869318 5.724868 4.861533 6.450922 36 H 5.962121 5.803427 4.326557 6.374328 6.414025 37 H 6.875396 4.699024 5.950029 5.372826 7.496382 38 H 3.673157 5.579505 5.078938 5.530384 3.132636 39 H 4.561120 7.205008 3.375561 7.307943 4.113685 40 H 4.628854 8.526012 2.163880 9.961490 5.923756 41 H 5.526698 9.388180 2.146381 9.745330 5.212957 42 H 1.080777 6.913453 4.802092 8.234445 3.148975 43 H 7.577630 1.081162 9.804315 2.946043 8.441361 44 H 3.134277 8.478487 5.777513 8.573162 1.081169 45 H 9.129577 2.740625 11.320890 2.164255 9.571492 46 H 7.305460 4.027148 8.744223 2.147713 6.984330 47 H 10.875719 5.078812 13.146375 3.409895 10.940125 48 H 9.419659 5.892389 11.023344 3.410797 8.786216 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.810995 6.132638 8.076684 7.510990 8.385687 33 H 5.721010 4.889191 6.811791 6.127433 6.989168 34 H 7.010728 6.408437 8.228714 7.720462 8.544522 35 H 6.183972 4.658837 7.121700 5.839249 6.976744 36 H 7.659733 6.338602 8.713611 7.572296 8.678395 37 H 6.511571 5.577265 7.608507 6.821629 7.746693 38 H 6.870227 5.151928 7.714895 6.226448 7.437767 39 H 8.702329 6.877807 9.573001 7.942249 9.238213 40 H 11.146305 10.185166 12.371088 11.508803 12.540428 41 H 11.132326 9.362308 12.046871 10.424761 11.728068 42 H 9.267905 8.513009 10.394501 9.725236 10.605096 43 H 2.929417 4.310468 4.261212 5.311814 5.293563 44 H 9.747163 8.184573 10.470871 9.027807 10.143971 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303176 3.305286 0.000000 34 H 9.906915 2.580054 1.778741 0.000000 35 H 8.216302 3.061734 4.281748 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053025 2.485090 4.904461 4.855809 1.774381 38 H 8.601981 4.033102 2.562088 3.473268 3.482401 39 H 10.377901 4.302689 4.507414 4.623820 3.485580 40 H 13.889904 4.520846 6.126348 4.664963 6.461764 41 H 12.858353 5.800976 6.571343 6.164230 5.526221 42 H 11.887104 4.723771 3.643596 2.545261 6.708988 43 H 6.627845 5.173381 4.588813 5.251775 5.931967 44 H 11.133460 6.856813 4.778916 5.183879 7.047006 45 H 4.583455 6.843935 5.938131 7.036821 6.643039 46 H 4.598774 5.559552 4.387134 5.894350 3.816424 47 H 2.672885 8.958303 7.709247 9.076294 8.137516 48 H 2.673323 8.039375 6.611433 8.245417 6.065178 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819330 0.000000 39 H 3.120402 4.662394 2.400293 0.000000 40 H 4.973883 6.189576 6.007238 4.954067 0.000000 41 H 4.497760 6.267659 4.736815 2.502194 4.302630 42 H 6.196090 7.014370 4.497942 5.229189 4.223838 43 H 6.849703 5.676355 6.556620 8.259973 9.370422 44 H 7.089796 8.242461 3.651739 4.471460 6.714678 45 H 7.968620 6.711993 7.407896 9.222121 11.204174 46 H 5.511488 4.978164 4.227631 5.849158 9.409791 47 H 9.698654 8.516807 8.751725 10.635869 13.286641 48 H 7.819863 7.242119 6.308624 7.905739 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431056 7.577739 0.000000 44 H 5.418936 4.165960 9.274582 0.000000 45 H 11.589067 9.330003 2.284384 10.237061 0.000000 46 H 8.332396 7.915385 4.775612 7.386080 4.298246 47 H 13.104346 11.234557 4.719096 11.424077 2.460391 48 H 10.350177 10.114430 6.331449 8.976849 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219509641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676636661 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 813. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 3653 2935. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2451 946. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000974 -0.000001606 -0.000001227 2 9 0.000000673 -0.000000947 0.000000750 3 9 -0.000000504 0.000000920 0.000002172 4 8 -0.000000349 0.000000656 0.000000567 5 7 0.000000693 -0.000000638 0.000001754 6 7 0.000000177 -0.000000206 -0.000001074 7 7 -0.000000164 0.000000390 0.000002456 8 7 0.000000475 -0.000000059 0.000003218 9 7 -0.000000640 0.000000829 -0.000002713 10 6 -0.000000038 0.000000105 0.000000420 11 6 0.000000143 -0.000000132 -0.000000507 12 6 0.000000406 -0.000000607 0.000001006 13 6 -0.000000131 0.000000311 0.000000984 14 6 -0.000000351 0.000000491 -0.000001090 15 6 0.000000236 -0.000000470 -0.000000927 16 6 0.000000174 -0.000000253 0.000001249 17 6 -0.000000721 0.000001034 0.000001097 18 6 0.000000540 -0.000000703 -0.000001527 19 6 0.000000074 -0.000000040 0.000001493 20 6 -0.000000842 0.000001257 0.000001609 21 6 0.000000388 -0.000000586 0.000002529 22 6 0.000000936 -0.000001261 -0.000001774 23 6 -0.000000483 0.000000719 0.000001680 24 6 0.000000031 -0.000000373 -0.000001793 25 6 -0.000000320 0.000000056 0.000003137 26 6 0.000000383 -0.000000755 -0.000002317 27 6 -0.000000285 0.000000339 -0.000001460 28 6 0.000000261 -0.000000517 -0.000002357 29 6 -0.000000770 0.000000671 -0.000001874 30 6 -0.000000322 0.000000228 -0.000002197 31 6 -0.000000178 0.000000670 -0.000002633 32 1 0.000000366 -0.000000587 -0.000000520 33 1 0.000000490 -0.000000698 0.000000742 34 1 0.000000758 -0.000001107 0.000000929 35 1 -0.000000642 0.000000916 -0.000001141 36 1 -0.000000553 0.000000756 -0.000000809 37 1 -0.000000261 0.000000307 -0.000001790 38 1 -0.000000535 0.000000734 0.000001062 39 1 -0.000000942 0.000001464 0.000001051 40 1 0.000000326 -0.000000452 0.000001595 41 1 -0.000001166 0.000001831 0.000001857 42 1 0.000000847 -0.000001310 0.000002707 43 1 0.000001196 -0.000001886 -0.000001794 44 1 -0.000000357 0.000000632 0.000003628 45 1 0.000000874 -0.000001316 -0.000002476 46 1 -0.000000477 0.000000708 -0.000001167 47 1 0.000000487 -0.000000790 -0.000002898 48 1 -0.000000874 0.000001273 -0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003628 RMS 0.000001211 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 0.000000058 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 55 DE= -2.00D-11 DEPred=-1.58D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00243 0.00356 0.00372 0.00604 Eigenvalues --- 0.00730 0.01020 0.01292 0.01442 0.01516 Eigenvalues --- 0.01814 0.01893 0.01922 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02166 0.02173 Eigenvalues --- 0.02184 0.02197 0.02208 0.02215 0.02223 Eigenvalues --- 0.02244 0.02254 0.02258 0.02270 0.02364 Eigenvalues --- 0.02440 0.02490 0.02513 0.02787 0.04043 Eigenvalues --- 0.04861 0.05111 0.05201 0.05603 0.05642 Eigenvalues --- 0.05685 0.05771 0.06108 0.06675 0.06801 Eigenvalues --- 0.07861 0.08059 0.08474 0.09163 0.12691 Eigenvalues --- 0.14322 0.15260 0.15556 0.15950 0.15992 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16009 Eigenvalues --- 0.16049 0.16096 0.16244 0.16431 0.17133 Eigenvalues --- 0.17427 0.19596 0.20593 0.21781 0.22162 Eigenvalues --- 0.22645 0.22753 0.23206 0.23894 0.24032 Eigenvalues --- 0.24501 0.24637 0.24909 0.24965 0.25003 Eigenvalues --- 0.25255 0.25508 0.25875 0.26579 0.27429 Eigenvalues --- 0.28091 0.28814 0.29823 0.31391 0.32151 Eigenvalues --- 0.32736 0.33699 0.34205 0.34406 0.34452 Eigenvalues --- 0.34461 0.34625 0.34900 0.35165 0.35341 Eigenvalues --- 0.35361 0.35404 0.35467 0.35527 0.35557 Eigenvalues --- 0.35669 0.35897 0.35953 0.36090 0.36367 Eigenvalues --- 0.36961 0.41218 0.41704 0.42316 0.42801 Eigenvalues --- 0.43221 0.44703 0.44839 0.45319 0.46082 Eigenvalues --- 0.46529 0.46589 0.47220 0.47456 0.47683 Eigenvalues --- 0.48928 0.49299 0.49593 0.49871 0.52199 Eigenvalues --- 0.52633 0.53799 0.55166 0.56604 0.60618 Eigenvalues --- 0.63812 0.66559 1.26182 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-5.54907663D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41772 0.58228 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002511 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 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3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 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=-2.099142D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626065 2 9 0 -3.561107 -1.002399 1.756600 3 9 0 -6.955654 -0.902759 -1.472364 4 8 0 -0.769954 0.268941 -1.209491 5 7 0 -2.130612 1.985610 0.760060 6 7 0 1.554260 -1.071637 0.258287 7 7 0 -1.849548 2.695013 -0.354488 8 7 0 -3.718475 3.485801 0.630255 9 7 0 8.607265 0.942465 -1.740264 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874466 -1.586280 0.302044 12 6 0 -1.374059 0.792762 1.062280 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802689 -2.538972 -0.892605 15 6 0 0.487235 -1.411447 0.912906 16 6 0 -3.933903 -0.794981 0.471498 17 6 0 -3.418636 -0.215443 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964048 0.165438 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251875 2.459112 1.323193 22 6 0 2.408396 -1.239990 2.402975 23 6 0 -5.662022 -0.746224 -1.150349 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830394 3.583198 -0.386472 26 6 0 5.137019 -0.648886 1.222018 27 6 0 3.977531 -0.103065 -0.828202 28 6 0 6.339014 -0.258825 0.653335 29 6 0 5.174322 0.288171 -1.408374 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599852 0.615112 -1.259166 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322349 1.061072 1.186844 34 1 0 -1.753679 0.384208 1.997442 35 1 0 -0.131602 -2.137476 -1.653279 36 1 0 -1.793624 -2.675196 -1.333732 37 1 0 -0.427017 -3.514980 -0.574558 38 1 0 -0.980843 1.219550 -1.284101 39 1 0 -2.686657 0.069157 -2.520301 40 1 0 -5.989028 -1.252758 0.927839 41 1 0 -5.091596 -0.214711 -3.150114 42 1 0 -3.676756 2.036317 2.222526 43 1 0 3.091390 -1.215996 3.240744 44 1 0 -2.896488 4.326356 -1.168953 45 1 0 5.135849 -1.027375 2.239260 46 1 0 3.050992 -0.047890 -1.389638 47 1 0 7.261729 -0.322021 1.221111 48 1 0 5.196953 0.653387 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814232 7 N 5.872965 4.588788 6.345544 2.789691 1.350728 8 N 7.093373 4.630049 5.844638 4.735676 2.188316 9 N 9.346143 12.809364 15.674216 9.416347 11.074375 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594292 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251126 9.942034 4.299521 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881794 3.502217 5.730209 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042687 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592791 25 C 7.018098 5.114137 6.190375 3.988368 2.087227 26 C 4.704354 8.721705 12.391807 6.453447 7.744188 27 C 4.966229 8.020041 10.981301 4.777277 6.647898 28 C 6.078595 9.989118 13.478925 7.367909 8.762616 29 C 6.285156 9.380317 12.188466 5.947633 7.806758 30 C 6.760331 10.287812 13.389302 7.153468 8.792986 31 C 8.185125 11.673825 14.635988 8.377109 10.031823 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937213 2.528889 5.178811 36 H 4.822857 3.933497 5.459606 3.119500 5.120609 37 H 3.893299 4.644338 7.088924 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775822 3.076403 5.748178 4.832375 2.128835 43 H 2.450049 6.819385 11.102008 6.076150 6.608584 44 H 7.960994 6.115243 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960806 8.004222 46 H 4.891118 7.384426 10.043436 3.838289 5.967022 47 H 6.783149 10.857414 14.481921 8.412193 9.682655 48 H 7.108835 9.847555 12.289217 6.102610 8.102200 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692835 12.806708 0.000000 10 C 3.188369 2.945577 4.382088 10.300603 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563347 2.419066 3.596580 10.368389 1.549739 13 C 4.629670 3.311498 4.123610 11.727960 1.531760 14 C 3.005467 5.364707 6.864313 10.069069 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289139 12.852685 2.570415 17 C 5.439415 3.597751 4.422983 12.081560 2.544528 18 C 1.375641 5.978848 7.786794 6.859392 4.379809 19 C 6.830554 5.038999 4.737026 14.141381 3.860864 20 C 6.781786 4.584297 4.858232 13.431671 3.839634 21 C 6.057983 2.199269 1.323619 12.341969 3.506263 22 C 2.314645 6.420120 7.938148 7.768881 4.752060 23 C 7.359679 5.197159 4.985776 14.380967 4.327050 24 C 2.448461 6.701736 8.668224 5.391894 5.480409 25 C 6.427162 1.323615 1.353480 11.816356 4.038949 26 C 3.734121 7.904375 9.791098 4.832195 6.778504 27 C 2.826805 6.481395 8.616006 4.833159 5.522528 28 C 4.869352 8.763184 10.732000 3.509612 7.872062 29 C 4.210900 7.499220 9.667609 3.510463 6.815524 30 C 5.062683 8.584766 10.678219 2.592190 7.890975 31 C 6.457319 9.717797 11.828579 1.163398 9.206838 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988700 2.716211 4.209843 9.397873 2.164734 34 H 4.010811 3.298573 3.917844 11.028656 2.202753 35 H 2.762649 5.290665 7.049923 9.266143 2.817750 36 H 4.039091 5.459046 6.746864 11.019584 2.762498 37 H 3.254077 6.374640 7.829189 10.141299 3.496985 38 H 3.749033 1.948286 4.036741 9.602952 1.929582 39 H 5.196859 3.505227 4.760683 11.354462 2.707596 40 H 7.575111 5.862129 5.262880 14.999651 4.724600 41 H 7.517907 5.176186 5.465386 13.819751 4.711254 42 H 6.393836 3.227006 2.153618 12.953662 3.906305 43 H 3.358371 7.254967 8.677316 7.739139 5.765308 44 H 7.140343 2.102550 2.149266 12.004725 4.873283 45 H 4.093164 8.329434 10.067607 5.636276 7.080756 46 H 2.450290 5.710546 7.898900 5.654725 4.728202 47 H 5.836450 9.726272 11.636731 3.489861 8.858521 48 H 4.844869 7.624296 9.842442 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395263 5.858882 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737412 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153293 6.670682 8.285594 6.582111 4.722028 27 C 5.198004 5.745950 6.965654 5.365471 4.114060 28 C 7.343012 7.795163 9.378954 7.654601 5.969860 29 C 6.559491 7.017124 8.230596 6.631999 5.499621 30 C 7.520443 7.949029 9.357850 7.679198 6.297676 31 C 8.893681 9.271017 10.651387 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708384 6.236791 5.562463 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182833 6.978976 45 H 6.339484 6.861274 8.568467 6.881841 4.849365 46 H 4.542868 5.128321 6.104217 4.615559 3.705921 47 H 8.284968 8.708892 10.371855 8.626558 6.868451 48 H 7.024477 7.442774 8.469448 6.967854 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094501 6.831744 4.141342 4.714048 22 C 6.644803 7.241503 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083719 25 C 4.595900 4.086200 7.275287 5.192037 4.733797 26 C 9.103091 9.074955 2.508353 10.470052 10.447743 27 C 8.047282 7.457063 2.478026 9.345294 8.832445 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363060 8.615405 3.758024 10.640931 9.976633 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747811 11.061669 5.696007 13.049150 12.424065 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910734 4.164712 4.700104 4.191949 5.160255 35 H 4.557901 3.809598 4.073063 5.580081 4.970290 36 H 3.372663 2.980545 5.339609 4.158634 3.833326 37 H 4.559701 4.612160 4.325552 5.527748 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593258 7.099256 3.973361 5.092388 43 H 7.563116 8.277384 2.219312 8.917083 9.545820 44 H 5.476806 4.611394 7.992611 5.951926 5.145312 45 H 9.243343 9.483323 2.740965 10.615398 10.832424 46 H 7.267099 6.483118 2.664670 8.519195 7.846960 47 H 11.230663 11.092512 4.655797 12.597285 12.474853 48 H 9.689687 8.684219 4.627762 10.909228 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229295 7.992554 0.000000 26 C 8.946700 3.031411 11.056984 1.403410 9.163921 27 C 7.966025 3.767663 9.666354 1.403456 7.754451 28 C 9.991048 4.412899 12.145604 2.424964 9.996019 29 C 9.120046 4.950960 10.888659 2.425607 8.716476 30 C 10.072146 5.213359 12.072664 2.799705 9.795321 31 C 11.306144 6.618451 13.332006 4.228497 10.879392 32 H 4.796135 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616798 3.889311 34 H 2.646589 4.486128 5.144085 5.965865 4.132300 35 H 6.302706 4.869319 5.724863 4.861529 6.450921 36 H 5.962120 5.803428 4.326553 6.374325 6.414023 37 H 6.875395 4.699027 5.950027 5.372819 7.496381 38 H 3.673157 5.579500 5.078936 5.530390 3.132636 39 H 4.561119 7.205005 3.375561 7.307942 4.113681 40 H 4.628854 8.526014 2.163879 9.961494 5.923753 41 H 5.526697 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913452 4.802093 8.234458 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441356 44 H 3.134277 8.478483 5.777507 8.573174 1.081169 45 H 9.129551 2.740622 11.320888 2.164256 9.571462 46 H 7.305522 4.027152 8.744229 2.147713 6.984400 47 H 10.875707 5.078810 13.146373 3.409895 10.940111 48 H 9.419721 5.892393 11.023349 3.410798 8.786286 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721004 4.889232 6.811792 6.127472 6.989189 34 H 7.010726 6.408468 8.228717 7.720492 8.544540 35 H 6.183980 4.658814 7.121704 5.839227 6.976735 36 H 7.659740 6.338584 8.713615 7.572277 8.678388 37 H 6.511581 5.577234 7.608511 6.821599 7.746680 38 H 6.870221 5.151954 7.714892 6.226473 7.437778 39 H 8.702325 6.877809 9.572997 7.942250 9.238212 40 H 11.146306 10.185174 12.371090 11.508811 12.540433 41 H 11.132323 9.362307 12.046867 10.424759 11.728065 42 H 9.267899 8.513048 10.394502 9.725277 10.605119 43 H 2.929415 4.310473 4.261211 5.311820 5.293566 44 H 9.747154 8.184620 10.470869 9.027858 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305284 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562089 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485579 40 H 13.889910 4.520847 6.126349 4.664964 6.461759 41 H 12.858349 5.800979 6.571343 6.164230 5.526217 42 H 11.887131 4.723770 3.643595 2.545261 6.708988 43 H 6.627849 5.173382 4.588807 5.251775 5.931969 44 H 11.133491 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843941 5.938107 7.036806 6.643059 46 H 4.598774 5.559546 4.387195 5.894394 3.816383 47 H 2.672886 8.958306 7.709238 9.076289 8.137527 48 H 2.673323 8.039370 6.611486 8.245457 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400291 0.000000 40 H 4.973877 6.189573 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736813 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229189 4.223841 43 H 6.849705 5.676358 6.556614 8.259969 9.370425 44 H 7.089795 8.242459 3.651738 4.471455 6.714674 45 H 7.968638 6.712021 7.407879 9.222116 11.204174 46 H 5.511458 4.978114 4.227675 5.849164 9.409802 47 H 9.698664 8.516821 8.751716 10.635863 13.286642 48 H 7.819836 7.242075 6.308661 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431054 7.577737 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589064 9.329978 2.284374 10.237030 0.000000 46 H 8.332397 7.915443 4.775620 7.386152 4.298246 47 H 13.104341 11.234547 4.719093 11.424062 2.460390 48 H 10.350176 10.114487 6.331457 8.976924 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216761538 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673888602 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.33D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2575 166. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2909 1148. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001001 -0.000001482 -0.000001159 2 9 0.000000649 -0.000000940 0.000000776 3 9 -0.000000599 0.000000910 0.000002145 4 8 -0.000000447 0.000000711 0.000000488 5 7 0.000000325 -0.000000285 0.000001814 6 7 0.000000164 -0.000000153 -0.000001167 7 7 -0.000000241 0.000000128 0.000002424 8 7 0.000000140 -0.000000215 0.000003408 9 7 -0.000000707 0.000000818 -0.000002676 10 6 -0.000000079 0.000000096 0.000000458 11 6 0.000000083 -0.000000184 -0.000000555 12 6 0.000000376 -0.000000503 0.000001021 13 6 -0.000000226 0.000000260 0.000000915 14 6 -0.000000376 0.000000498 -0.000001089 15 6 0.000000321 -0.000000560 -0.000000940 16 6 0.000000233 -0.000000212 0.000001049 17 6 -0.000000609 0.000001022 0.000001271 18 6 0.000000409 -0.000000660 -0.000001472 19 6 0.000000085 -0.000000032 0.000001508 20 6 -0.000000797 0.000001261 0.000001590 21 6 0.000000744 -0.000000923 0.000002701 22 6 0.000000915 -0.000001405 -0.000001662 23 6 -0.000000422 0.000000715 0.000001781 24 6 0.000000154 -0.000000356 -0.000001789 25 6 0.000000148 0.000000221 0.000002981 26 6 0.000000409 -0.000000789 -0.000002304 27 6 -0.000000318 0.000000378 -0.000001487 28 6 0.000000234 -0.000000547 -0.000002368 29 6 -0.000000709 0.000000712 -0.000001859 30 6 -0.000000377 0.000000220 -0.000002186 31 6 -0.000000075 0.000000703 -0.000002695 32 1 0.000000389 -0.000000592 -0.000000517 33 1 0.000000470 -0.000000696 0.000000745 34 1 0.000000787 -0.000001109 0.000000901 35 1 -0.000000642 0.000000922 -0.000001131 36 1 -0.000000536 0.000000760 -0.000000800 37 1 -0.000000255 0.000000304 -0.000001787 38 1 -0.000000456 0.000000687 0.000001068 39 1 -0.000000957 0.000001439 0.000001075 40 1 0.000000335 -0.000000446 0.000001594 41 1 -0.000001190 0.000001829 0.000001831 42 1 0.000000860 -0.000001198 0.000002578 43 1 0.000001201 -0.000001889 -0.000001844 44 1 -0.000000402 0.000000714 0.000003555 45 1 0.000000860 -0.000001359 -0.000002513 46 1 -0.000000503 0.000000739 -0.000001158 47 1 0.000000509 -0.000000817 -0.000002916 48 1 -0.000000879 0.000001307 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001211 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 0.000000042 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 56 DE= 1.55D-11 DEPred=-2.10D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00169 0.00267 0.00345 0.00379 0.00594 Eigenvalues --- 0.00737 0.01016 0.01233 0.01438 0.01517 Eigenvalues --- 0.01816 0.01893 0.01922 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02209 0.02215 0.02223 Eigenvalues --- 0.02244 0.02254 0.02260 0.02269 0.02359 Eigenvalues --- 0.02437 0.02486 0.02511 0.02785 0.04042 Eigenvalues --- 0.04861 0.05117 0.05191 0.05579 0.05642 Eigenvalues --- 0.05686 0.05767 0.06070 0.06660 0.06809 Eigenvalues --- 0.07835 0.08044 0.08465 0.09163 0.12686 Eigenvalues --- 0.14196 0.15191 0.15585 0.15948 0.15990 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16048 0.16096 0.16235 0.16432 0.17145 Eigenvalues --- 0.17380 0.19645 0.20614 0.21660 0.22158 Eigenvalues --- 0.22604 0.22741 0.23209 0.23884 0.23982 Eigenvalues --- 0.24479 0.24643 0.24912 0.24969 0.25005 Eigenvalues --- 0.25256 0.25511 0.25869 0.26565 0.27412 Eigenvalues --- 0.28115 0.28801 0.29808 0.31390 0.32078 Eigenvalues --- 0.32737 0.33624 0.34194 0.34371 0.34448 Eigenvalues --- 0.34452 0.34624 0.34900 0.35142 0.35342 Eigenvalues --- 0.35361 0.35396 0.35462 0.35519 0.35557 Eigenvalues --- 0.35672 0.35896 0.35958 0.36031 0.36362 Eigenvalues --- 0.36915 0.41221 0.41706 0.42321 0.42784 Eigenvalues --- 0.43249 0.44674 0.44783 0.45273 0.46018 Eigenvalues --- 0.46516 0.46548 0.47174 0.47455 0.47628 Eigenvalues --- 0.48903 0.49226 0.49541 0.49967 0.52202 Eigenvalues --- 0.52654 0.53780 0.55139 0.56620 0.60615 Eigenvalues --- 0.63723 0.66483 1.26193 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.94929475D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.68944888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 0.00001 0.00001 1.88130 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23666 0.00000 0.00000 0.00001 0.00001 -2.23665 D66 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0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.999107D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641760 2.626068 2 9 0 -3.561104 -1.002384 1.756608 3 9 0 -6.955658 -0.902763 -1.472350 4 8 0 -0.769955 0.268927 -1.209499 5 7 0 -2.130604 1.985614 0.760043 6 7 0 1.554258 -1.071638 0.258290 7 7 0 -1.849538 2.695008 -0.354509 8 7 0 -3.718462 3.485808 0.630230 9 7 0 8.607258 0.942493 -1.740252 10 6 0 -1.496284 -0.218690 -0.105509 11 6 0 -0.874468 -1.586283 0.302049 12 6 0 -1.374053 0.792765 1.062270 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802693 -2.538982 -0.892595 15 6 0 0.487233 -1.411450 0.912910 16 6 0 -3.933903 -0.794976 0.471505 17 6 0 -3.418639 -0.215456 -1.772591 18 6 0 2.653125 -0.967874 1.079333 19 6 0 -5.274816 -0.964042 0.165449 20 6 0 -4.753967 -0.374385 -2.131849 21 6 0 -3.251865 2.459122 1.323174 22 6 0 2.408397 -1.239998 2.402977 23 6 0 -5.662025 -0.746228 -1.150339 24 6 0 3.939739 -0.572673 0.493818 25 6 0 -2.830382 3.583197 -0.386499 26 6 0 5.137024 -0.648935 1.222003 27 6 0 3.977519 -0.103010 -0.828180 28 6 0 6.339018 -0.258868 0.653323 29 6 0 5.174309 0.288234 -1.408350 30 6 0 6.362753 0.213478 -0.667782 31 6 0 7.599846 0.615134 -1.259156 32 1 0 -1.534435 -2.011542 1.065263 33 1 0 -0.322342 1.061073 1.186830 34 1 0 -1.753672 0.384218 1.997435 35 1 0 -0.131605 -2.137492 -1.653270 36 1 0 -1.793628 -2.675206 -1.333721 37 1 0 -0.427024 -3.514990 -0.574542 38 1 0 -0.980841 1.219537 -1.284115 39 1 0 -2.686661 0.069136 -2.520304 40 1 0 -5.989028 -1.252744 0.927854 41 1 0 -5.091602 -0.214732 -3.150109 42 1 0 -3.676745 2.036334 2.222510 43 1 0 3.091392 -1.216003 3.240744 44 1 0 -2.896474 4.326349 -1.168984 45 1 0 5.135860 -1.027472 2.239228 46 1 0 3.050974 -0.047798 -1.389603 47 1 0 7.261739 -0.322103 1.221084 48 1 0 5.196934 0.653494 -2.430137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549467 4.266677 6.301180 0.000000 5 N 4.998524 3.459422 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814223 7 N 5.872975 4.588788 6.345548 2.789691 1.350727 8 N 7.093383 4.630049 5.844642 4.735675 2.188316 9 N 9.346142 12.809356 15.674217 9.416343 11.074351 10 C 3.816997 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594301 2.913393 6.360301 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121679 6.393145 2.825925 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618673 3.615665 2.750859 3.594159 18 C 2.537152 6.251122 9.942033 4.299524 5.631083 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562309 21 C 5.881804 3.502216 5.730211 4.167885 1.341102 22 C 1.712962 6.009093 10.139892 5.042694 5.805715 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618526 11.076301 5.078465 6.592781 25 C 7.018109 5.114138 6.190380 3.988367 2.087227 26 C 4.704354 8.721706 12.391809 6.453455 7.744202 27 C 4.966226 8.020027 10.981298 4.777264 6.647854 28 C 6.078595 9.989117 13.478927 7.367915 8.762623 29 C 6.285154 9.380303 12.188464 5.947620 7.806713 30 C 6.760329 10.287805 13.389302 7.153465 8.792967 31 C 8.185124 11.673817 14.635988 8.377106 10.031801 32 H 2.798063 2.367223 6.087571 3.310515 4.052879 33 H 3.247205 3.882278 7.411395 2.563249 2.075267 34 H 3.287767 2.290736 6.384073 3.356400 2.058564 35 H 4.398896 4.967615 6.937217 2.528888 5.178810 36 H 4.822854 3.933502 5.459608 3.119497 5.120610 37 H 3.893291 4.644341 7.088924 3.852116 5.911001 38 H 5.147903 4.565159 6.343345 0.976575 2.467267 39 H 6.424918 4.494972 4.501902 2.330641 3.839630 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343929 5.199874 2.600570 4.761987 5.375716 42 H 5.775831 3.076401 5.748178 4.832375 2.128835 43 H 2.450050 6.819384 11.102008 6.076157 6.608590 44 H 7.961004 6.115245 6.626660 4.581091 3.128377 45 H 4.437415 8.710381 12.648959 6.960820 8.004259 46 H 4.891115 7.384406 10.043431 3.838262 5.966950 47 H 6.783150 10.857417 14.481924 8.412204 9.682676 48 H 7.108833 9.847537 12.289214 6.102591 8.102135 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692809 12.806678 0.000000 10 C 3.188366 2.945577 4.382087 10.300597 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563340 2.419065 3.596580 10.368371 1.549739 13 C 4.629668 3.311500 4.123611 11.727956 1.531760 14 C 3.005470 5.364706 6.864314 10.069079 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528675 16 C 5.499265 4.148115 4.289140 12.852679 2.570415 17 C 5.439415 3.597754 4.422985 12.081560 2.544528 18 C 1.375640 5.978844 7.786790 6.859392 4.379809 19 C 6.830553 5.039001 4.737027 14.141377 3.860864 20 C 6.781786 4.584301 4.858235 13.431673 3.839634 21 C 6.057975 2.199269 1.323620 12.341942 3.506262 22 C 2.314645 6.420126 7.938153 7.768879 4.752064 23 C 7.359678 5.197163 4.985779 14.380967 4.327050 24 C 2.448461 6.701726 8.668213 5.391894 5.480406 25 C 6.427153 1.323615 1.353480 11.816326 4.038949 26 C 3.734118 7.904391 9.791115 4.832196 6.778509 27 C 2.826809 6.481347 8.615956 4.833160 5.522514 28 C 4.869350 8.763193 10.732009 3.509613 7.872064 29 C 4.210903 7.499171 9.667557 3.510463 6.815510 30 C 5.062683 8.584746 10.678196 2.592191 7.890969 31 C 6.457320 9.717774 11.828552 1.163398 9.206832 32 H 3.327860 4.926120 5.931280 10.929372 2.141607 33 H 2.988690 2.716210 4.209843 9.397852 2.164734 34 H 4.010804 3.298573 3.917845 11.028637 2.202753 35 H 2.762651 5.290664 7.049923 9.266154 2.817750 36 H 4.039093 5.459046 6.746865 11.019594 2.762498 37 H 3.254083 6.374640 7.829189 10.141315 3.496985 38 H 3.749029 1.948285 4.036740 9.602940 1.929583 39 H 5.196859 3.505231 4.760685 11.354463 2.707596 40 H 7.575109 5.862131 5.262882 14.999647 4.724600 41 H 7.517907 5.176190 5.465389 13.819755 4.711254 42 H 6.393829 3.227006 2.153618 12.953637 3.906304 43 H 3.358371 7.254974 8.677322 7.739134 5.765312 44 H 7.140335 2.102550 2.149266 12.004694 4.873283 45 H 4.093157 8.329472 10.067650 5.636277 7.080767 46 H 2.450298 5.710466 7.898820 5.654725 4.728178 47 H 5.836447 9.726296 11.636757 3.489861 8.858528 48 H 4.844874 7.624223 9.842364 3.491385 7.138892 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834945 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664765 4.395259 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737412 4.794627 2.440110 4.672664 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397268 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515791 6.979305 5.317817 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153289 6.670693 8.285597 6.582100 4.722025 27 C 5.198008 5.745915 6.965645 5.365495 4.114062 28 C 7.343010 7.795167 9.378956 7.654594 5.969859 29 C 6.559495 7.017090 8.230587 6.632021 5.499623 30 C 7.520444 7.949014 9.357847 7.679206 6.297676 31 C 8.893683 9.271000 10.651384 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862893 4.219211 3.069573 35 H 2.163088 4.183807 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728841 39 H 3.740339 3.883480 2.130570 3.605697 4.904355 40 H 5.163488 5.049769 3.426916 5.645043 6.478222 41 H 5.619855 5.707833 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236792 5.562462 43 H 4.949856 5.359207 7.150854 5.830837 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339477 6.861301 8.568473 6.881815 4.849359 46 H 4.542876 5.128265 6.104201 4.615600 3.705925 47 H 8.284964 8.708907 10.371860 8.626544 6.868448 48 H 7.024483 7.442726 8.469435 6.967888 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094502 6.831739 4.141342 4.714049 22 C 6.644802 7.241506 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467783 9.228707 9.083720 25 C 4.595903 4.086204 7.275283 5.192041 4.733802 26 C 9.103092 9.074959 2.508353 10.470053 10.447746 27 C 8.047272 7.457058 2.478026 9.345286 8.832442 28 C 10.288506 10.054790 3.777563 11.645446 11.437868 29 C 9.363050 8.615401 3.758024 10.640923 9.976631 30 C 10.408462 9.852930 4.267241 11.726630 11.228114 31 C 11.747807 11.061669 5.696007 13.049147 12.424067 32 H 2.755000 3.850917 4.315680 3.987151 4.823607 33 H 4.123103 4.469313 3.602996 5.447138 5.719569 34 H 2.910733 4.164712 4.700098 4.191949 5.160255 35 H 4.557903 3.809600 4.073064 5.580084 4.970292 36 H 3.372667 2.980543 5.339609 4.158637 3.833326 37 H 4.559703 4.612159 4.325554 5.527749 5.568755 38 H 3.982591 2.870657 4.855549 5.030654 4.182788 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338932 4.593257 7.099252 3.973360 5.092388 43 H 7.563116 8.277387 2.219312 8.917083 9.545822 44 H 5.476808 4.611398 7.992607 5.951930 5.145318 45 H 9.243349 9.483328 2.740964 10.615402 10.832428 46 H 7.267084 6.483108 2.664670 8.519183 7.846954 47 H 11.230667 11.092518 4.655797 12.597288 12.474858 48 H 9.689673 8.684212 4.627762 10.909218 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848489 2.536773 9.743061 0.000000 25 C 2.089060 7.647822 5.229299 7.992543 0.000000 26 C 8.946715 3.031412 11.056986 1.403410 9.163939 27 C 7.965980 3.767659 9.666350 1.403456 7.754400 28 C 9.991056 4.412900 12.145605 2.424964 9.996028 29 C 9.119999 4.950957 10.888655 2.425606 8.716423 30 C 10.072125 5.213357 12.072663 2.799705 9.795298 31 C 11.306120 6.618450 13.332005 4.228497 10.879365 32 H 4.796136 4.234464 4.852515 5.688891 5.923528 33 H 3.248882 3.772383 6.102533 4.616787 3.889310 34 H 2.646589 4.486130 5.144085 5.965856 4.132300 35 H 6.302706 4.869317 5.724866 4.861532 6.450921 36 H 5.962120 5.803426 4.326555 6.374328 6.414023 37 H 6.875396 4.699023 5.950027 5.372824 7.496382 38 H 3.673156 5.579506 5.078938 5.530386 3.132635 39 H 4.561120 7.205008 3.375561 7.307943 4.113685 40 H 4.628854 8.526013 2.163880 9.961491 5.923756 41 H 5.526699 9.388180 2.146381 9.745330 5.212957 42 H 1.080777 6.913456 4.802092 8.234448 3.148975 43 H 7.577633 1.081162 9.804315 2.946043 8.441363 44 H 3.134277 8.478489 5.777513 8.573164 1.081169 45 H 9.129590 2.740627 11.320891 2.164255 9.571505 46 H 7.305449 4.027146 8.744221 2.147713 6.984317 47 H 10.875730 5.078812 13.146376 3.409895 10.940137 48 H 9.419652 5.892388 11.023343 3.410798 8.786206 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132639 8.076684 7.510990 8.385687 33 H 5.721018 4.889188 6.811797 6.127431 6.989170 34 H 7.010734 6.408435 8.228720 7.720460 8.544525 35 H 6.183968 4.658840 7.121697 5.839251 6.976743 36 H 7.659729 6.338604 8.713608 7.572298 8.678395 37 H 6.511565 5.577269 7.608502 6.821633 7.746692 38 H 6.870232 5.151926 7.714899 6.226446 7.437768 39 H 8.702330 6.877806 9.573002 7.942247 9.238213 40 H 11.146306 10.185165 12.371089 11.508803 12.540429 41 H 11.132326 9.362307 12.046871 10.424760 11.728067 42 H 9.267913 8.513005 10.394509 9.725233 10.605099 43 H 2.929418 4.310466 4.261212 5.311812 5.293562 44 H 9.747172 8.184568 10.470879 9.027801 10.143974 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303178 3.305285 0.000000 34 H 9.906918 2.580054 1.778741 0.000000 35 H 8.216302 3.061734 4.281748 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053025 2.485090 4.904461 4.855809 1.774381 38 H 8.601983 4.033102 2.562089 3.473269 3.482401 39 H 10.377902 4.302689 4.507415 4.623820 3.485579 40 H 13.889905 4.520846 6.126348 4.664964 6.461763 41 H 12.858353 5.800976 6.571344 6.164230 5.526219 42 H 11.887108 4.723771 3.643596 2.545261 6.708987 43 H 6.627844 5.173382 4.588814 5.251778 5.931967 44 H 11.133462 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843933 5.938142 7.036830 6.643032 46 H 4.598775 5.559554 4.387125 5.894344 3.816432 47 H 2.672886 8.958302 7.709257 9.076302 8.137512 48 H 2.673323 8.039376 6.611428 8.245413 6.065184 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819331 0.000000 39 H 3.120401 4.662393 2.400293 0.000000 40 H 4.973881 6.189574 6.007238 4.954067 0.000000 41 H 4.497758 6.267658 4.736815 2.502194 4.302630 42 H 6.196089 7.014370 4.497941 5.229189 4.223839 43 H 6.849703 5.676354 6.556621 8.259973 9.370423 44 H 7.089795 8.242460 3.651738 4.471460 6.714678 45 H 7.968613 6.711983 7.407902 9.222121 11.204176 46 H 5.511495 4.978174 4.227623 5.849155 9.409789 47 H 9.698650 8.516800 8.751731 10.635870 13.286644 48 H 7.819868 7.242126 6.308619 7.905737 11.833663 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431056 7.577743 0.000000 44 H 5.418936 4.165960 9.274584 0.000000 45 H 11.589067 9.330016 2.284388 10.237074 0.000000 46 H 8.332394 7.915376 4.775610 7.386066 4.298246 47 H 13.104346 11.234568 4.719097 11.424090 2.460391 48 H 10.350176 10.114423 6.331447 8.976838 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218548388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675675382 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.11D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 4.54D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 3353 2944. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000964 -0.000001540 -0.000001217 2 9 0.000000690 -0.000000961 0.000000849 3 9 -0.000000486 0.000000924 0.000002179 4 8 -0.000000383 0.000000616 0.000000556 5 7 0.000000473 -0.000000564 0.000001961 6 7 0.000000014 -0.000000202 -0.000001098 7 7 -0.000000003 0.000000332 0.000002151 8 7 0.000000499 -0.000000363 0.000003356 9 7 -0.000000675 0.000000820 -0.000002695 10 6 -0.000000018 0.000000044 0.000000418 11 6 0.000000130 -0.000000102 -0.000000527 12 6 0.000000492 -0.000000729 0.000000977 13 6 -0.000000098 0.000000352 0.000000936 14 6 -0.000000349 0.000000496 -0.000001097 15 6 0.000000350 -0.000000510 -0.000000984 16 6 0.000000127 -0.000000234 0.000001144 17 6 -0.000000706 0.000001032 0.000001114 18 6 0.000000464 -0.000000672 -0.000001602 19 6 0.000000022 -0.000000036 0.000001451 20 6 -0.000000831 0.000001251 0.000001633 21 6 0.000000277 -0.000000433 0.000002554 22 6 0.000000908 -0.000001369 -0.000001597 23 6 -0.000000482 0.000000713 0.000001721 24 6 0.000000190 -0.000000351 -0.000001782 25 6 -0.000000325 0.000000207 0.000003243 26 6 0.000000421 -0.000000753 -0.000002334 27 6 -0.000000262 0.000000371 -0.000001504 28 6 0.000000238 -0.000000461 -0.000002520 29 6 -0.000000537 0.000000676 -0.000001795 30 6 -0.000000277 0.000000257 -0.000002257 31 6 -0.000000411 0.000000597 -0.000002525 32 1 0.000000372 -0.000000587 -0.000000510 33 1 0.000000502 -0.000000670 0.000000745 34 1 0.000000746 -0.000001102 0.000000928 35 1 -0.000000658 0.000000908 -0.000001120 36 1 -0.000000540 0.000000753 -0.000000806 37 1 -0.000000262 0.000000317 -0.000001796 38 1 -0.000000526 0.000000764 0.000001077 39 1 -0.000000945 0.000001460 0.000001070 40 1 0.000000344 -0.000000449 0.000001591 41 1 -0.000001172 0.000001834 0.000001849 42 1 0.000000906 -0.000001257 0.000002593 43 1 0.000001226 -0.000001880 -0.000001780 44 1 -0.000000347 0.000000646 0.000003589 45 1 0.000000863 -0.000001318 -0.000002471 46 1 -0.000000510 0.000000705 -0.000001180 47 1 0.000000474 -0.000000789 -0.000002898 48 1 -0.000000888 0.000001259 -0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003589 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000045 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 57 DE= -3.18D-12 DEPred=-9.00D-12 R= 3.54D-01 Trust test= 3.54D-01 RLast= 9.06D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00246 0.00352 0.00368 0.00601 Eigenvalues --- 0.00730 0.01019 0.01287 0.01449 0.01517 Eigenvalues --- 0.01814 0.01895 0.01924 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02209 0.02215 0.02223 Eigenvalues --- 0.02244 0.02254 0.02259 0.02269 0.02369 Eigenvalues --- 0.02445 0.02488 0.02513 0.02787 0.04042 Eigenvalues --- 0.04862 0.05104 0.05201 0.05603 0.05641 Eigenvalues --- 0.05686 0.05771 0.06103 0.06673 0.06801 Eigenvalues --- 0.07860 0.08050 0.08475 0.09164 0.12671 Eigenvalues --- 0.14290 0.15244 0.15527 0.15950 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16044 0.16094 0.16237 0.16429 0.17127 Eigenvalues --- 0.17444 0.19605 0.20601 0.21764 0.22154 Eigenvalues --- 0.22632 0.22750 0.23183 0.23891 0.24013 Eigenvalues --- 0.24483 0.24636 0.24911 0.24967 0.25004 Eigenvalues --- 0.25248 0.25516 0.25874 0.26592 0.27407 Eigenvalues --- 0.28123 0.28802 0.29825 0.31392 0.32145 Eigenvalues --- 0.32731 0.33692 0.34202 0.34395 0.34451 Eigenvalues --- 0.34458 0.34623 0.34899 0.35173 0.35342 Eigenvalues --- 0.35361 0.35406 0.35469 0.35525 0.35560 Eigenvalues --- 0.35678 0.35895 0.35958 0.36059 0.36360 Eigenvalues --- 0.36930 0.41205 0.41682 0.42317 0.42803 Eigenvalues --- 0.43088 0.44703 0.44823 0.45297 0.46122 Eigenvalues --- 0.46529 0.46624 0.47264 0.47460 0.47637 Eigenvalues --- 0.48927 0.49282 0.49589 0.49872 0.52222 Eigenvalues --- 0.52616 0.53781 0.55145 0.56620 0.60631 Eigenvalues --- 0.63754 0.66539 1.26247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-3.98221689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36541 0.63459 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53431 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 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1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 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0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 0.00000 0.00000 0.00000 0.00000 -2.96517 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05334 0.00000 -0.00000 0.00000 -0.00000 -3.05334 D49 0.07810 0.00000 -0.00000 0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 -0.00000 0.00000 -0.00000 1.15974 D51 -1.99200 -0.00000 -0.00000 0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 -0.00000 0.00000 -0.00000 -0.95167 D53 2.17978 0.00000 -0.00000 0.00000 -0.00000 2.17978 D54 1.11599 -0.00000 -0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 -0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 -0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05219 0.00000 -0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 -0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 -0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00255 D79 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 -0.00000 0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 -0.00000 0.00000 -0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D88 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D89 -2.96450 -0.00000 -0.00003 0.00000 -0.00003 -2.96452 D90 0.17936 -0.00000 -0.00003 0.00000 -0.00003 0.17933 D91 0.19237 -0.00000 -0.00003 0.00000 -0.00003 0.19234 D92 -2.94696 -0.00000 -0.00003 0.00000 -0.00003 -2.94699 D93 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13115 0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 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=-1.578136D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626066 2 9 0 -3.561106 -1.002393 1.756603 3 9 0 -6.955655 -0.902761 -1.472360 4 8 0 -0.769954 0.268936 -1.209493 5 7 0 -2.130610 1.985612 0.760054 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849545 2.695011 -0.354495 8 7 0 -3.718471 3.485804 0.630246 9 7 0 8.607263 0.942474 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302047 12 6 0 -1.374057 0.792764 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802690 -2.538975 -0.892601 15 6 0 0.487234 -1.411448 0.912908 16 6 0 -3.933903 -0.794979 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964046 0.165442 20 6 0 -4.753963 -0.374377 -2.131852 21 6 0 -3.251872 2.459116 1.323187 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662023 -0.746226 -1.150346 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830391 3.583198 -0.386482 26 6 0 5.137021 -0.648904 1.222012 27 6 0 3.977526 -0.103045 -0.828194 28 6 0 6.339015 -0.258841 0.653330 29 6 0 5.174317 0.288194 -1.408366 30 6 0 6.362757 0.213469 -0.667787 31 6 0 7.599851 0.615119 -1.259163 32 1 0 -1.534433 -2.011543 1.065258 33 1 0 -0.322347 1.061073 1.186840 34 1 0 -1.753677 0.384212 1.997440 35 1 0 -0.131604 -2.137481 -1.653275 36 1 0 -1.793626 -2.675199 -1.333728 37 1 0 -0.427019 -3.514983 -0.574552 38 1 0 -0.980843 1.219546 -1.284106 39 1 0 -2.686658 0.069149 -2.520302 40 1 0 -5.989028 -1.252753 0.927844 41 1 0 -5.091597 -0.214720 -3.150113 42 1 0 -3.676752 2.036323 2.222521 43 1 0 3.091391 -1.215999 3.240744 44 1 0 -2.896484 4.326353 -1.168964 45 1 0 5.135853 -1.027411 2.239248 46 1 0 3.050985 -0.047856 -1.389625 47 1 0 7.261733 -0.322052 1.221101 48 1 0 5.196946 0.653426 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998517 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814229 7 N 5.872969 4.588788 6.345545 2.789691 1.350727 8 N 7.093376 4.630049 5.844640 4.735676 2.188316 9 N 9.346143 12.809362 15.674216 9.416345 11.074367 10 C 3.816994 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594295 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121677 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750860 3.594158 18 C 2.537152 6.251125 9.942034 4.299522 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881797 3.502216 5.730210 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592788 25 C 7.018102 5.114137 6.190377 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453450 7.744194 27 C 4.966228 8.020036 10.981300 4.777272 6.647883 28 C 6.078595 9.989118 13.478926 7.367911 8.762620 29 C 6.285156 9.380312 12.188465 5.947628 7.806742 30 C 6.760330 10.287810 13.389302 7.153467 8.792980 31 C 8.185125 11.673823 14.635988 8.377108 10.031816 32 H 2.798064 2.367223 6.087573 3.310515 4.052878 33 H 3.247198 3.882278 7.411394 2.563249 2.075267 34 H 3.287762 2.290737 6.384073 3.356400 2.058564 35 H 4.398899 4.967613 6.937214 2.528889 5.178810 36 H 4.822856 3.933499 5.459606 3.119499 5.120609 37 H 3.893296 4.644339 7.088924 3.852117 5.911001 38 H 5.147898 4.565159 6.343343 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330641 3.839629 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375715 42 H 5.775825 3.076402 5.748179 4.832375 2.128835 43 H 2.450050 6.819385 11.102008 6.076153 6.608587 44 H 7.960998 6.115243 6.626655 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960811 8.004237 46 H 4.891117 7.384419 10.043433 3.838279 5.966996 47 H 6.783150 10.857416 14.481922 8.412197 9.682664 48 H 7.108834 9.847549 12.289215 6.102603 8.102177 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692827 12.806699 0.000000 10 C 3.188368 2.945577 4.382088 10.300601 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563345 2.419065 3.596580 10.368383 1.549739 13 C 4.629669 3.311498 4.123611 11.727959 1.531760 14 C 3.005468 5.364706 6.864314 10.069073 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148114 4.289139 12.852683 2.570415 17 C 5.439415 3.597752 4.422985 12.081560 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830554 5.038999 4.737026 14.141380 3.860864 20 C 6.781786 4.584298 4.858233 13.431672 3.839634 21 C 6.057980 2.199269 1.323619 12.341960 3.506263 22 C 2.314645 6.420122 7.938150 7.768881 4.752062 23 C 7.359679 5.197160 4.985778 14.380967 4.327050 24 C 2.448461 6.701733 8.668221 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816347 4.038949 26 C 3.734120 7.904382 9.791105 4.832196 6.778506 27 C 2.826806 6.481379 8.615988 4.833160 5.522523 28 C 4.869351 8.763189 10.732005 3.509613 7.872063 29 C 4.210901 7.499203 9.667591 3.510463 6.815519 30 C 5.062683 8.584760 10.678212 2.592191 7.890973 31 C 6.457319 9.717790 11.828571 1.163398 9.206836 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988697 2.716211 4.209843 9.397867 2.164734 34 H 4.010809 3.298573 3.917844 11.028650 2.202753 35 H 2.762650 5.290665 7.049923 9.266147 2.817750 36 H 4.039092 5.459046 6.746865 11.019587 2.762498 37 H 3.254079 6.374640 7.829189 10.141304 3.496985 38 H 3.749032 1.948286 4.036741 9.602948 1.929582 39 H 5.196859 3.505229 4.760685 11.354462 2.707596 40 H 7.575110 5.862129 5.262881 14.999650 4.724600 41 H 7.517906 5.176187 5.465388 13.819752 4.711254 42 H 6.393834 3.227006 2.153618 12.953654 3.906305 43 H 3.358371 7.254970 8.677318 7.739138 5.765309 44 H 7.140341 2.102550 2.149266 12.004716 4.873283 45 H 4.093162 8.329449 10.067624 5.636277 7.080760 46 H 2.450293 5.710518 7.898871 5.654725 4.728193 47 H 5.836449 9.726282 11.636742 3.489862 8.858524 48 H 4.844871 7.624271 9.842415 3.491386 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064666 2.795423 5.185894 6.520191 24 C 4.923491 5.515797 6.979307 5.317815 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153291 6.670687 8.285595 6.582107 4.722027 27 C 5.198006 5.745937 6.965651 5.365480 4.114060 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559492 7.017112 8.230592 6.632006 5.499622 30 C 7.520444 7.949025 9.357849 7.679201 6.297676 31 C 8.893682 9.271012 10.651387 8.982503 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069574 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783053 3.728840 39 H 3.740340 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707833 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708384 6.236792 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419631 4.447749 4.797357 7.182833 6.978976 45 H 6.339481 6.861285 8.568469 6.881831 4.849363 46 H 4.542871 5.128301 6.104211 4.615574 3.705923 47 H 8.284967 8.708899 10.371857 8.626552 6.868450 48 H 7.024479 7.442757 8.469443 6.967866 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094502 6.831742 4.141342 4.714049 22 C 6.644803 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083719 25 C 4.595901 4.086201 7.275286 5.192038 4.733799 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437865 29 C 9.363057 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.603000 5.447138 5.719568 34 H 2.910734 4.164712 4.700102 4.191949 5.160255 35 H 4.557901 3.809598 4.073063 5.580082 4.970290 36 H 3.372664 2.980544 5.339609 4.158634 3.833326 37 H 4.559702 4.612159 4.325552 5.527748 5.568755 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593258 7.099255 3.973361 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476806 4.611395 7.992610 5.951926 5.145314 45 H 9.243346 9.483325 2.740965 10.615400 10.832426 46 H 7.267093 6.483114 2.664670 8.519190 7.846958 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689682 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848496 2.536774 9.743062 0.000000 25 C 2.089060 7.647819 5.229296 7.992551 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163929 27 C 7.966009 3.767662 9.666352 1.403456 7.754433 28 C 9.991052 4.412899 12.145604 2.424964 9.996023 29 C 9.120029 4.950959 10.888657 2.425607 8.716458 30 C 10.072139 5.213358 12.072663 2.799705 9.795314 31 C 11.306137 6.618451 13.332006 4.228497 10.879384 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772380 6.102533 4.616795 3.889311 34 H 2.646589 4.486129 5.144085 5.965863 4.132300 35 H 6.302706 4.869318 5.724864 4.861530 6.450921 36 H 5.962120 5.803427 4.326553 6.374326 6.414023 37 H 6.875395 4.699025 5.950026 5.372820 7.496381 38 H 3.673157 5.579503 5.078936 5.530389 3.132636 39 H 4.561120 7.205006 3.375561 7.307942 4.113683 40 H 4.628854 8.526014 2.163879 9.961493 5.923754 41 H 5.526699 9.388178 2.146381 9.745328 5.212954 42 H 1.080777 6.913454 4.802094 8.234455 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478486 5.777509 8.573171 1.081169 45 H 9.129566 2.740624 11.320889 2.164255 9.571479 46 H 7.305496 4.027150 8.744226 2.147713 6.984371 47 H 10.875717 5.078811 13.146374 3.409895 10.940122 48 H 9.419696 5.892391 11.023346 3.410798 8.786258 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385686 33 H 5.721010 4.889216 6.811795 6.127458 6.989183 34 H 7.010730 6.408456 8.228719 7.720481 8.544535 35 H 6.183975 4.658824 7.121701 5.839236 6.976738 36 H 7.659736 6.338591 8.713612 7.572285 8.678390 37 H 6.511574 5.577247 7.608507 6.821611 7.746684 38 H 6.870225 5.151944 7.714896 6.226464 7.437775 39 H 8.702326 6.877808 9.572999 7.942249 9.238212 40 H 11.146306 10.185171 12.371090 11.508808 12.540432 41 H 11.132324 9.362306 12.046868 10.424759 11.728065 42 H 9.267905 8.513033 10.394505 9.725261 10.605113 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747162 8.184602 10.470875 9.027839 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303193 3.305284 0.000000 34 H 9.906929 2.580053 1.778741 0.000000 35 H 8.216296 3.061734 4.281750 4.724170 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053015 2.485090 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302691 4.507414 4.623820 3.485579 40 H 13.889909 4.520847 6.126349 4.664964 6.461760 41 H 12.858350 5.800978 6.571343 6.164230 5.526217 42 H 11.887123 4.723770 3.643595 2.545261 6.708988 43 H 6.627848 5.173381 4.588810 5.251777 5.931968 44 H 11.133483 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938120 7.036816 6.643049 46 H 4.598775 5.559549 4.387170 5.894376 3.816401 47 H 2.672886 8.958304 7.709246 9.076295 8.137521 48 H 2.673323 8.039372 6.611465 8.245441 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120403 4.662394 2.400291 0.000000 40 H 4.973878 6.189573 6.007237 4.954067 0.000000 41 H 4.497759 6.267658 4.736813 2.502194 4.302630 42 H 6.196089 7.014369 4.497942 5.229190 4.223841 43 H 6.849704 5.676356 6.556617 8.259970 9.370425 44 H 7.089795 8.242460 3.651738 4.471457 6.714675 45 H 7.968629 6.712007 7.407888 9.222117 11.204175 46 H 5.511471 4.978135 4.227657 5.849160 9.409797 47 H 9.698658 8.516812 8.751723 10.635865 13.286643 48 H 7.819847 7.242094 6.308646 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418931 4.165960 9.274580 0.000000 45 H 11.589065 9.329992 2.284379 10.237047 0.000000 46 H 8.332395 7.915419 4.775616 7.386122 4.298246 47 H 13.104343 11.234555 4.719095 11.424074 2.460390 48 H 10.350175 10.114464 6.331453 8.976894 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217157945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674284982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2445 947. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000986 -0.000001500 -0.000001185 2 9 0.000000662 -0.000000949 0.000000799 3 9 -0.000000543 0.000000917 0.000002161 4 8 -0.000000426 0.000000675 0.000000480 5 7 0.000000410 -0.000000439 0.000001912 6 7 0.000000129 -0.000000173 -0.000001159 7 7 -0.000000118 0.000000221 0.000002258 8 7 0.000000333 -0.000000289 0.000003334 9 7 -0.000000619 0.000000845 -0.000002718 10 6 -0.000000011 0.000000075 0.000000440 11 6 0.000000110 -0.000000176 -0.000000531 12 6 0.000000424 -0.000000587 0.000001002 13 6 -0.000000163 0.000000293 0.000000947 14 6 -0.000000368 0.000000491 -0.000001088 15 6 0.000000297 -0.000000544 -0.000000940 16 6 0.000000149 -0.000000236 0.000001120 17 6 -0.000000684 0.000001033 0.000001156 18 6 0.000000428 -0.000000660 -0.000001490 19 6 0.000000067 -0.000000026 0.000001468 20 6 -0.000000823 0.000001250 0.000001624 21 6 0.000000507 -0.000000687 0.000002650 22 6 0.000000911 -0.000001394 -0.000001640 23 6 -0.000000436 0.000000717 0.000001755 24 6 0.000000151 -0.000000355 -0.000001806 25 6 -0.000000115 0.000000249 0.000003146 26 6 0.000000467 -0.000000770 -0.000002314 27 6 -0.000000267 0.000000397 -0.000001527 28 6 0.000000271 -0.000000466 -0.000002554 29 6 -0.000000522 0.000000699 -0.000001768 30 6 -0.000000245 0.000000260 -0.000002258 31 6 -0.000000517 0.000000561 -0.000002484 32 1 0.000000378 -0.000000588 -0.000000519 33 1 0.000000483 -0.000000681 0.000000742 34 1 0.000000767 -0.000001115 0.000000921 35 1 -0.000000643 0.000000923 -0.000001133 36 1 -0.000000542 0.000000760 -0.000000803 37 1 -0.000000259 0.000000316 -0.000001789 38 1 -0.000000478 0.000000720 0.000001084 39 1 -0.000000938 0.000001448 0.000001078 40 1 0.000000345 -0.000000447 0.000001591 41 1 -0.000001181 0.000001832 0.000001843 42 1 0.000000879 -0.000001227 0.000002585 43 1 0.000001214 -0.000001884 -0.000001827 44 1 -0.000000368 0.000000671 0.000003572 45 1 0.000000849 -0.000001346 -0.000002485 46 1 -0.000000512 0.000000720 -0.000001164 47 1 0.000000458 -0.000000803 -0.000002915 48 1 -0.000000896 0.000001268 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000057 RMS 0.000000011 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 58 DE= 2.64D-11 DEPred=-1.58D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00254 0.00350 0.00372 0.00597 Eigenvalues --- 0.00734 0.01018 0.01248 0.01436 0.01517 Eigenvalues --- 0.01815 0.01894 0.01922 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02209 0.02216 0.02223 Eigenvalues --- 0.02244 0.02254 0.02260 0.02269 0.02361 Eigenvalues --- 0.02438 0.02486 0.02511 0.02786 0.04044 Eigenvalues --- 0.04862 0.05117 0.05192 0.05584 0.05642 Eigenvalues --- 0.05686 0.05768 0.06083 0.06664 0.06802 Eigenvalues --- 0.07840 0.08057 0.08467 0.09164 0.12678 Eigenvalues --- 0.14196 0.15195 0.15567 0.15949 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16008 Eigenvalues --- 0.16045 0.16094 0.16231 0.16430 0.17139 Eigenvalues --- 0.17400 0.19651 0.20599 0.21682 0.22161 Eigenvalues --- 0.22616 0.22745 0.23201 0.23892 0.23989 Eigenvalues --- 0.24483 0.24648 0.24913 0.24967 0.25005 Eigenvalues --- 0.25249 0.25526 0.25870 0.26590 0.27410 Eigenvalues --- 0.28132 0.28802 0.29819 0.31394 0.32085 Eigenvalues --- 0.32731 0.33625 0.34193 0.34390 0.34448 Eigenvalues --- 0.34454 0.34624 0.34899 0.35166 0.35341 Eigenvalues --- 0.35363 0.35403 0.35465 0.35519 0.35558 Eigenvalues --- 0.35686 0.35896 0.35962 0.36036 0.36359 Eigenvalues --- 0.36922 0.41129 0.41641 0.42320 0.42788 Eigenvalues --- 0.43279 0.44702 0.44787 0.45284 0.46045 Eigenvalues --- 0.46512 0.46533 0.47193 0.47454 0.47624 Eigenvalues --- 0.48892 0.49235 0.49552 0.49908 0.52215 Eigenvalues --- 0.52658 0.53782 0.55145 0.56657 0.60607 Eigenvalues --- 0.63658 0.66509 1.26204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.10308032D-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= 1.67559146D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 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3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.039345D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641752 2.626066 2 9 0 -3.561107 -1.002396 1.756601 3 9 0 -6.955653 -0.902762 -1.472364 4 8 0 -0.769954 0.268940 -1.209491 5 7 0 -2.130612 1.985611 0.760058 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849548 2.695013 -0.354490 8 7 0 -3.718475 3.485801 0.630252 9 7 0 8.607265 0.942467 -1.740263 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874466 -1.586279 0.302046 12 6 0 -1.374059 0.792763 1.062280 13 6 0 -2.971538 -0.418622 -0.465977 14 6 0 -0.802689 -2.538972 -0.892603 15 6 0 0.487235 -1.411447 0.912907 16 6 0 -3.933903 -0.794980 0.471498 17 6 0 -3.418636 -0.215444 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964048 0.165439 20 6 0 -4.753962 -0.374375 -2.131854 21 6 0 -3.251875 2.459113 1.323191 22 6 0 2.408397 -1.239990 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830395 3.583198 -0.386476 26 6 0 5.137021 -0.648894 1.222016 27 6 0 3.977529 -0.103057 -0.828198 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174320 0.288180 -1.408371 30 6 0 6.362759 0.213465 -0.667789 31 6 0 7.599852 0.615113 -1.259165 32 1 0 -1.534433 -2.011543 1.065257 33 1 0 -0.322348 1.061073 1.186843 34 1 0 -1.753678 0.384210 1.997442 35 1 0 -0.131603 -2.137477 -1.653277 36 1 0 -1.793624 -2.675197 -1.333730 37 1 0 -0.427018 -3.514980 -0.574555 38 1 0 -0.980844 1.219549 -1.284103 39 1 0 -2.686657 0.069154 -2.520302 40 1 0 -5.989028 -1.252757 0.927840 41 1 0 -5.091595 -0.214716 -3.150114 42 1 0 -3.676755 2.036319 2.222524 43 1 0 3.091390 -1.215996 3.240744 44 1 0 -2.896489 4.326355 -1.168957 45 1 0 5.135851 -1.027390 2.239255 46 1 0 3.050990 -0.047876 -1.389633 47 1 0 7.261732 -0.322036 1.221106 48 1 0 5.196951 0.653403 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998515 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814231 7 N 5.872967 4.588787 6.345544 2.789691 1.350727 8 N 7.093374 4.630048 5.844639 4.735676 2.188317 9 N 9.346143 12.809364 15.674216 9.416347 11.074374 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121677 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832296 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251126 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881795 3.502216 5.730210 4.167886 1.341102 22 C 1.712962 6.009095 10.139892 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592792 25 C 7.018100 5.114136 6.190375 3.988368 2.087227 26 C 4.704354 8.721706 12.391807 6.453448 7.744192 27 C 4.966228 8.020039 10.981300 4.777275 6.647893 28 C 6.078595 9.989119 13.478926 7.367910 8.762620 29 C 6.285156 9.380315 12.188465 5.947631 7.806753 30 C 6.760330 10.287812 13.389302 7.153468 8.792986 31 C 8.185126 11.673825 14.635988 8.377109 10.031823 32 H 2.798064 2.367222 6.087573 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563248 2.075267 34 H 3.287760 2.290737 6.384073 3.356400 2.058564 35 H 4.398900 4.967613 6.937213 2.528889 5.178811 36 H 4.822857 3.933498 5.459605 3.119500 5.120609 37 H 3.893298 4.644339 7.088923 3.852117 5.911001 38 H 5.147896 4.565159 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775823 3.076401 5.748179 4.832375 2.128835 43 H 2.450049 6.819386 11.102008 6.076151 6.608586 44 H 7.960996 6.115242 6.626653 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960808 8.004230 46 H 4.891118 7.384424 10.043434 3.838285 5.967012 47 H 6.783150 10.857415 14.481922 8.412195 9.682661 48 H 7.108835 9.847553 12.289216 6.102608 8.102193 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692835 12.806708 0.000000 10 C 3.188369 2.945577 4.382087 10.300603 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563347 2.419066 3.596580 10.368388 1.549739 13 C 4.629670 3.311497 4.123610 11.727960 1.531760 14 C 3.005467 5.364706 6.864313 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148113 4.289138 12.852685 2.570415 17 C 5.439415 3.597751 4.422984 12.081560 2.544528 18 C 1.375640 5.978849 7.786795 6.859392 4.379809 19 C 6.830554 5.038999 4.737025 14.141381 3.860864 20 C 6.781786 4.584297 4.858232 13.431671 3.839634 21 C 6.057983 2.199269 1.323619 12.341968 3.506262 22 C 2.314645 6.420122 7.938150 7.768881 4.752061 23 C 7.359679 5.197160 4.985776 14.380967 4.327050 24 C 2.448461 6.701736 8.668225 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816356 4.038949 26 C 3.734120 7.904380 9.791103 4.832196 6.778505 27 C 2.826806 6.481390 8.616001 4.833160 5.522526 28 C 4.869352 8.763189 10.732005 3.509612 7.872063 29 C 4.210901 7.499215 9.667604 3.510463 6.815522 30 C 5.062683 8.584766 10.678219 2.592191 7.890975 31 C 6.457319 9.717797 11.828579 1.163398 9.206838 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988700 2.716211 4.209843 9.397873 2.164734 34 H 4.010811 3.298573 3.917844 11.028655 2.202753 35 H 2.762649 5.290665 7.049923 9.266144 2.817750 36 H 4.039091 5.459046 6.746864 11.019585 2.762498 37 H 3.254077 6.374640 7.829189 10.141300 3.496985 38 H 3.749034 1.948286 4.036741 9.602952 1.929582 39 H 5.196859 3.505228 4.760684 11.354462 2.707596 40 H 7.575111 5.862128 5.262880 14.999651 4.724600 41 H 7.517906 5.176186 5.465387 13.819751 4.711254 42 H 6.393836 3.227006 2.153619 12.953661 3.906305 43 H 3.358371 7.254969 8.677318 7.739139 5.765308 44 H 7.140343 2.102550 2.149266 12.004726 4.873283 45 H 4.093163 8.329442 10.067616 5.636276 7.080758 46 H 2.450291 5.710536 7.898890 5.654725 4.728199 47 H 5.836450 9.726279 11.636738 3.489861 8.858523 48 H 4.844870 7.624288 9.842434 3.491385 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557543 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149490 21 C 4.802085 2.524083 3.400158 5.990753 5.397269 22 C 3.912928 4.498502 6.152174 4.781136 2.437327 23 C 5.073049 5.064666 2.795423 5.185893 6.520191 24 C 4.923491 5.515799 6.979307 5.317813 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153292 6.670685 8.285594 6.582109 4.722028 27 C 5.198005 5.745946 6.965653 5.365474 4.114060 28 C 7.343011 7.795165 9.378955 7.654599 5.969860 29 C 6.559492 7.017121 8.230594 6.632001 5.499621 30 C 7.520443 7.949029 9.357850 7.679198 6.297676 31 C 8.893682 9.271016 10.651388 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783053 3.728840 39 H 3.740340 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707833 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708383 6.236791 5.562463 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339483 6.861280 8.568468 6.881837 4.849364 46 H 4.542869 5.128314 6.104214 4.615565 3.705922 47 H 8.284968 8.708896 10.371856 8.626555 6.868450 48 H 7.024478 7.442769 8.469446 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094502 6.831744 4.141342 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083719 25 C 4.595900 4.086200 7.275288 5.192037 4.733797 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726633 11.228113 31 C 11.747811 11.061669 5.696007 13.049150 12.424065 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700104 4.191949 5.160255 35 H 4.557900 3.809597 4.073063 5.580081 4.970289 36 H 3.372663 2.980544 5.339609 4.158633 3.833325 37 H 4.559701 4.612159 4.325552 5.527747 5.568755 38 H 3.982590 2.870654 4.855550 5.030652 4.182785 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338932 4.593258 7.099256 3.973361 5.092389 43 H 7.563116 8.277384 2.219312 8.917083 9.545820 44 H 5.476805 4.611394 7.992612 5.951925 5.145312 45 H 9.243345 9.483324 2.740965 10.615399 10.832425 46 H 7.267097 6.483116 2.664670 8.519193 7.846959 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229295 7.992555 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163927 27 C 7.966021 3.767663 9.666353 1.403456 7.754446 28 C 9.991052 4.412899 12.145604 2.424964 9.996023 29 C 9.120041 4.950960 10.888658 2.425607 8.716471 30 C 10.072146 5.213358 12.072664 2.799705 9.795321 31 C 11.306144 6.618451 13.332006 4.228497 10.879392 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772379 6.102533 4.616798 3.889311 34 H 2.646589 4.486129 5.144085 5.965865 4.132300 35 H 6.302706 4.869319 5.724862 4.861529 6.450921 36 H 5.962119 5.803427 4.326552 6.374325 6.414023 37 H 6.875395 4.699026 5.950026 5.372818 7.496381 38 H 3.673157 5.579502 5.078935 5.530391 3.132636 39 H 4.561120 7.205005 3.375561 7.307942 4.113682 40 H 4.628854 8.526015 2.163879 9.961494 5.923753 41 H 5.526698 9.388177 2.146381 9.745328 5.212953 42 H 1.080777 6.913453 4.802094 8.234458 3.148975 43 H 7.577629 1.081162 9.804315 2.946045 8.441358 44 H 3.134277 8.478485 5.777507 8.573175 1.081169 45 H 9.129559 2.740623 11.320889 2.164256 9.571471 46 H 7.305513 4.027151 8.744227 2.147713 6.984390 47 H 10.875714 5.078811 13.146373 3.409895 10.940118 48 H 9.419713 5.892392 11.023348 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076685 7.510987 8.385686 33 H 5.721008 4.889227 6.811795 6.127468 6.989188 34 H 7.010729 6.408464 8.228719 7.720489 8.544540 35 H 6.183978 4.658818 7.121702 5.839230 6.976736 36 H 7.659737 6.338586 8.713613 7.572280 8.678388 37 H 6.511577 5.577238 7.608508 6.821602 7.746680 38 H 6.870224 5.151951 7.714895 6.226471 7.437779 39 H 8.702325 6.877809 9.572998 7.942249 9.238212 40 H 11.146306 10.185173 12.371090 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728065 42 H 9.267903 8.513043 10.394505 9.725272 10.605119 43 H 2.929415 4.310472 4.261212 5.311819 5.293566 44 H 9.747159 8.184615 10.470875 9.027853 10.143998 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303198 3.305284 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216293 3.061735 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523082 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302691 4.507414 4.623821 3.485578 40 H 13.889910 4.520847 6.126349 4.664964 6.461759 41 H 12.858349 5.800978 6.571343 6.164230 5.526215 42 H 11.887130 4.723769 3.643595 2.545260 6.708987 43 H 6.627849 5.173382 4.588809 5.251776 5.931969 44 H 11.133491 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843940 5.938114 7.036811 6.643054 46 H 4.598775 5.559547 4.387186 5.894388 3.816390 47 H 2.672886 8.958305 7.709243 9.076293 8.137524 48 H 2.673323 8.039371 6.611479 8.245452 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662394 2.400290 0.000000 40 H 4.973877 6.189572 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736812 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229190 4.223840 43 H 6.849704 5.676357 6.556616 8.259969 9.370425 44 H 7.089794 8.242459 3.651738 4.471456 6.714673 45 H 7.968634 6.712015 7.407884 9.222116 11.204175 46 H 5.511463 4.978122 4.227669 5.849162 9.409800 47 H 9.698661 8.516816 8.751721 10.635864 13.286643 48 H 7.819840 7.242082 6.308657 7.905741 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431054 7.577738 0.000000 44 H 5.418930 4.165960 9.274579 0.000000 45 H 11.589064 9.329985 2.284376 10.237040 0.000000 46 H 8.332396 7.915434 4.775618 7.386142 4.298246 47 H 13.104342 11.234553 4.719094 11.424070 2.460390 48 H 10.350175 10.114480 6.331455 8.976915 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216719585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673846610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.66D-15 for 3302. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2404 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3302. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2724 1975. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000001032 -0.000001498 -0.000001158 2 9 0.000000653 -0.000000940 0.000000776 3 9 -0.000000590 0.000000914 0.000002148 4 8 -0.000000456 0.000000704 0.000000441 5 7 0.000000273 -0.000000305 0.000001841 6 7 0.000000222 -0.000000148 -0.000001227 7 7 -0.000000166 0.000000158 0.000002382 8 7 0.000000181 -0.000000216 0.000003416 9 7 -0.000000668 0.000000825 -0.000002696 10 6 -0.000000041 0.000000100 0.000000483 11 6 0.000000070 -0.000000185 -0.000000593 12 6 0.000000370 -0.000000499 0.000001020 13 6 -0.000000199 0.000000259 0.000000929 14 6 -0.000000371 0.000000490 -0.000001099 15 6 0.000000272 -0.000000560 -0.000000884 16 6 0.000000180 -0.000000230 0.000001088 17 6 -0.000000645 0.000001036 0.000001213 18 6 0.000000414 -0.000000671 -0.000001413 19 6 0.000000074 -0.000000023 0.000001468 20 6 -0.000000819 0.000001250 0.000001611 21 6 0.000000728 -0.000000920 0.000002718 22 6 0.000000900 -0.000001393 -0.000001653 23 6 -0.000000402 0.000000713 0.000001798 24 6 0.000000152 -0.000000356 -0.000001804 25 6 0.000000084 0.000000197 0.000002996 26 6 0.000000407 -0.000000786 -0.000002294 27 6 -0.000000319 0.000000373 -0.000001488 28 6 0.000000251 -0.000000523 -0.000002399 29 6 -0.000000647 0.000000708 -0.000001839 30 6 -0.000000320 0.000000244 -0.000002231 31 6 -0.000000219 0.000000662 -0.000002627 32 1 0.000000380 -0.000000596 -0.000000504 33 1 0.000000475 -0.000000691 0.000000743 34 1 0.000000783 -0.000001121 0.000000896 35 1 -0.000000643 0.000000926 -0.000001126 36 1 -0.000000538 0.000000765 -0.000000796 37 1 -0.000000254 0.000000308 -0.000001783 38 1 -0.000000440 0.000000702 0.000001081 39 1 -0.000000940 0.000001439 0.000001084 40 1 0.000000349 -0.000000446 0.000001592 41 1 -0.000001188 0.000001832 0.000001831 42 1 0.000000860 -0.000001188 0.000002564 43 1 0.000001190 -0.000001884 -0.000001869 44 1 -0.000000394 0.000000712 0.000003549 45 1 0.000000854 -0.000001353 -0.000002514 46 1 -0.000000507 0.000000732 -0.000001162 47 1 0.000000499 -0.000000810 -0.000002914 48 1 -0.000000884 0.000001292 -0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000031 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 59 Trust test= 0.00D+00 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00263 0.00342 0.00378 0.00597 Eigenvalues --- 0.00731 0.01018 0.01261 0.01442 0.01517 Eigenvalues --- 0.01815 0.01894 0.01925 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02209 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02260 0.02269 0.02362 Eigenvalues --- 0.02443 0.02485 0.02512 0.02786 0.04042 Eigenvalues --- 0.04862 0.05097 0.05196 0.05586 0.05642 Eigenvalues --- 0.05686 0.05767 0.06082 0.06664 0.06804 Eigenvalues --- 0.07828 0.08041 0.08470 0.09163 0.12673 Eigenvalues --- 0.14222 0.15212 0.15559 0.15950 0.15991 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16009 Eigenvalues --- 0.16042 0.16094 0.16233 0.16427 0.17131 Eigenvalues --- 0.17402 0.19597 0.20625 0.21715 0.22150 Eigenvalues --- 0.22618 0.22744 0.23179 0.23885 0.23998 Eigenvalues --- 0.24474 0.24643 0.24915 0.24965 0.25005 Eigenvalues --- 0.25245 0.25533 0.25872 0.26555 0.27396 Eigenvalues --- 0.28140 0.28797 0.29824 0.31393 0.32119 Eigenvalues --- 0.32747 0.33655 0.34198 0.34374 0.34450 Eigenvalues --- 0.34454 0.34623 0.34896 0.35136 0.35342 Eigenvalues --- 0.35361 0.35399 0.35464 0.35521 0.35558 Eigenvalues --- 0.35688 0.35896 0.35967 0.36044 0.36349 Eigenvalues --- 0.36924 0.41233 0.41709 0.42312 0.42792 Eigenvalues --- 0.43228 0.44694 0.44794 0.45309 0.46057 Eigenvalues --- 0.46523 0.46574 0.47180 0.47449 0.47657 Eigenvalues --- 0.48962 0.49244 0.49583 0.49971 0.52209 Eigenvalues --- 0.52636 0.53793 0.55127 0.56658 0.60647 Eigenvalues --- 0.63588 0.66508 1.26215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.35541654D-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= 1.68062028D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 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-0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.303621D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641760 2.626066 2 9 0 -3.561104 -1.002388 1.756606 3 9 0 -6.955657 -0.902762 -1.472353 4 8 0 -0.769955 0.268931 -1.209498 5 7 0 -2.130606 1.985613 0.760047 6 7 0 1.554259 -1.071637 0.258289 7 7 0 -1.849541 2.695009 -0.354504 8 7 0 -3.718464 3.485808 0.630239 9 7 0 8.607260 0.942485 -1.740254 10 6 0 -1.496285 -0.218688 -0.105509 11 6 0 -0.874467 -1.586282 0.302047 12 6 0 -1.374054 0.792765 1.062272 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538979 -0.892599 15 6 0 0.487233 -1.411450 0.912908 16 6 0 -3.933903 -0.794977 0.471503 17 6 0 -3.418639 -0.215452 -1.772591 18 6 0 2.653125 -0.967873 1.079332 19 6 0 -5.274816 -0.964044 0.165447 20 6 0 -4.753966 -0.374382 -2.131849 21 6 0 -3.251866 2.459120 1.323181 22 6 0 2.408396 -1.239997 2.402976 23 6 0 -5.662024 -0.746227 -1.150341 24 6 0 3.939740 -0.572673 0.493818 25 6 0 -2.830385 3.583198 -0.386491 26 6 0 5.137022 -0.648918 1.222009 27 6 0 3.977523 -0.103029 -0.828187 28 6 0 6.339016 -0.258853 0.653328 29 6 0 5.174313 0.288213 -1.408358 30 6 0 6.362755 0.213474 -0.667783 31 6 0 7.599848 0.615128 -1.259158 32 1 0 -1.534435 -2.011543 1.065259 33 1 0 -0.322343 1.061072 1.186833 34 1 0 -1.753674 0.384215 1.997437 35 1 0 -0.131604 -2.137486 -1.653274 36 1 0 -1.793627 -2.675203 -1.333726 37 1 0 -0.427022 -3.514986 -0.574548 38 1 0 -0.980843 1.219541 -1.284112 39 1 0 -2.686661 0.069142 -2.520303 40 1 0 -5.989027 -1.252749 0.927851 41 1 0 -5.091601 -0.214726 -3.150110 42 1 0 -3.676746 2.036331 2.222517 43 1 0 3.091391 -1.216004 3.240744 44 1 0 -2.896478 4.326352 -1.168974 45 1 0 5.135856 -1.027438 2.239239 46 1 0 3.050980 -0.047830 -1.389615 47 1 0 7.261735 -0.322074 1.221094 48 1 0 5.196941 0.653458 -2.430150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549465 4.266677 6.301180 0.000000 5 N 4.998521 3.459423 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058348 4.814225 7 N 5.872974 4.588788 6.345547 2.789691 1.350727 8 N 7.093380 4.630050 5.844643 4.735676 2.188316 9 N 9.346142 12.809358 15.674218 9.416345 11.074357 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594299 2.913393 6.360301 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121679 6.393145 2.825925 4.996651 15 C 1.749683 4.155501 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618673 3.615665 2.750860 3.594159 18 C 2.537152 6.251122 9.942033 4.299524 5.631084 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562309 21 C 5.881801 3.502218 5.730212 4.167886 1.341102 22 C 1.712962 6.009092 10.139891 5.042693 5.805714 23 C 7.502191 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618526 11.076302 5.078465 6.592784 25 C 7.018107 5.114138 6.190380 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453453 7.744196 27 C 4.966227 8.020031 10.981300 4.777269 6.647868 28 C 6.078595 9.989116 13.478927 7.367913 8.762620 29 C 6.285155 9.380307 12.188465 5.947625 7.806727 30 C 6.760330 10.287806 13.389302 7.153467 8.792972 31 C 8.185125 11.673819 14.635989 8.377108 10.031807 32 H 2.798064 2.367222 6.087571 3.310515 4.052879 33 H 3.247203 3.882278 7.411395 2.563249 2.075267 34 H 3.287765 2.290737 6.384073 3.356400 2.058564 35 H 4.398897 4.967615 6.937217 2.528888 5.178810 36 H 4.822854 3.933501 5.459608 3.119497 5.120610 37 H 3.893293 4.644340 7.088924 3.852116 5.911001 38 H 5.147902 4.565159 6.343344 0.976575 2.467267 39 H 6.424918 4.494973 4.501902 2.330641 3.839630 40 H 6.968552 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375716 42 H 5.775828 3.076404 5.748181 4.832376 2.128835 43 H 2.450050 6.819383 11.102007 6.076156 6.608589 44 H 7.961003 6.115244 6.626658 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960816 8.004245 46 H 4.891116 7.384412 10.043433 3.838272 5.966973 47 H 6.783150 10.857415 14.481923 8.412201 9.682668 48 H 7.108834 9.847543 12.289216 6.102598 8.102156 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979273 2.255649 0.000000 9 N 7.602348 10.692817 12.806686 0.000000 10 C 3.188367 2.945577 4.382088 10.300599 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563341 2.419065 3.596580 10.368376 1.549739 13 C 4.629669 3.311499 4.123612 11.727958 1.531760 14 C 3.005470 5.364706 6.864314 10.069076 2.546435 15 C 1.297128 4.891815 6.461495 8.860876 2.528675 16 C 5.499265 4.148115 4.289141 12.852681 2.570415 17 C 5.439416 3.597753 4.422987 12.081561 2.544528 18 C 1.375640 5.978846 7.786790 6.859392 4.379809 19 C 6.830553 5.039000 4.737029 14.141378 3.860864 20 C 6.781787 4.584300 4.858236 13.431674 3.839634 21 C 6.057977 2.199269 1.323620 12.341948 3.506263 22 C 2.314645 6.420125 7.938151 7.768880 4.752063 23 C 7.359679 5.197162 4.985780 14.380968 4.327050 24 C 2.448461 6.701729 8.668215 5.391895 5.480407 25 C 6.427156 1.323615 1.353480 11.816335 4.038949 26 C 3.734119 7.904385 9.791107 4.832196 6.778507 27 C 2.826807 6.481363 8.615971 4.833160 5.522518 28 C 4.869351 8.763190 10.732004 3.509613 7.872063 29 C 4.210902 7.499187 9.667573 3.510464 6.815514 30 C 5.062683 8.584752 10.678202 2.592191 7.890971 31 C 6.457319 9.717781 11.828559 1.163398 9.206834 32 H 3.327860 4.926119 5.931280 10.929371 2.141607 33 H 2.988692 2.716211 4.209843 9.397857 2.164734 34 H 4.010805 3.298573 3.917845 11.028642 2.202753 35 H 2.762651 5.290664 7.049924 9.266150 2.817750 36 H 4.039093 5.459045 6.746866 11.019591 2.762498 37 H 3.254081 6.374639 7.829190 10.141311 3.496985 38 H 3.749031 1.948285 4.036741 9.602945 1.929583 39 H 5.196860 3.505230 4.760686 11.354465 2.707596 40 H 7.575109 5.862130 5.262884 14.999648 4.724600 41 H 7.517908 5.176189 5.465391 13.819755 4.711254 42 H 6.393830 3.227006 2.153618 12.953642 3.906306 43 H 3.358371 7.254973 8.677320 7.739137 5.765311 44 H 7.140338 2.102550 2.149266 12.004704 4.873283 45 H 4.093160 8.329459 10.067634 5.636277 7.080763 46 H 2.450295 5.710493 7.898847 5.654725 4.728186 47 H 5.836448 9.726287 11.636746 3.489862 8.858526 48 H 4.844872 7.624247 9.842389 3.491386 7.138898 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888575 18 C 3.664766 4.395260 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524082 3.400160 5.990754 5.397268 22 C 3.912928 4.498504 6.152174 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515793 6.979306 5.317816 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135270 26 C 6.153290 6.670688 8.285596 6.582104 4.722026 27 C 5.198007 5.745925 6.965649 5.365487 4.114061 28 C 7.343010 7.795164 9.378956 7.654597 5.969859 29 C 6.559493 7.017100 8.230590 6.632013 5.499622 30 C 7.520444 7.949018 9.357848 7.679203 6.297676 31 C 8.893682 9.271005 10.651386 8.982507 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862893 4.219211 3.069573 35 H 2.163088 4.183808 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165300 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783053 3.728841 39 H 3.740339 3.883480 2.130571 3.605698 4.904356 40 H 5.163487 5.049769 3.426916 5.645042 6.478222 41 H 5.619855 5.707833 3.426486 5.375244 7.004546 42 H 4.966316 2.862693 3.708385 6.236793 5.562462 43 H 4.949856 5.359206 7.150854 5.830837 3.498378 44 H 6.419632 4.447749 4.797358 7.182832 6.978976 45 H 6.339479 6.861291 8.568471 6.881825 4.849361 46 H 4.542873 5.128283 6.104207 4.615586 3.705924 47 H 8.284966 8.708901 10.371858 8.626549 6.868449 48 H 7.024480 7.442741 8.469439 6.967876 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432154 4.094503 6.831740 4.141344 4.714051 22 C 6.644802 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707786 1.467783 9.228707 9.083720 25 C 4.595902 4.086203 7.275285 5.192040 4.733801 26 C 9.103091 9.074958 2.508353 10.470052 10.447746 27 C 8.047275 7.457060 2.478026 9.345289 8.832444 28 C 10.288506 10.054790 3.777563 11.645446 11.437868 29 C 9.363053 8.615403 3.758024 10.640926 9.976633 30 C 10.408463 9.852931 4.267242 11.726631 11.228115 31 C 11.747808 11.061670 5.696007 13.049148 12.424068 32 H 2.755000 3.850918 4.315681 3.987150 4.823607 33 H 4.123103 4.469313 3.602997 5.447138 5.719569 34 H 2.910733 4.164712 4.700099 4.191949 5.160255 35 H 4.557903 3.809600 4.073064 5.580084 4.970292 36 H 3.372667 2.980544 5.339609 4.158637 3.833326 37 H 4.559702 4.612159 4.325553 5.527748 5.568755 38 H 3.982591 2.870656 4.855551 5.030653 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338935 4.593260 7.099252 3.973363 5.092391 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476808 4.611397 7.992609 5.951929 5.145316 45 H 9.243346 9.483327 2.740964 10.615400 10.832427 46 H 7.267089 6.483112 2.664670 8.519187 7.846957 47 H 11.230665 11.092517 4.655797 12.597287 12.474857 48 H 9.689678 8.684216 4.627762 10.909222 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711839 8.831849 0.000000 24 C 7.848491 2.536773 9.743062 0.000000 25 C 2.089060 7.647821 5.229299 7.992546 0.000000 26 C 8.946708 3.031412 11.056985 1.403410 9.163932 27 C 7.965994 3.767661 9.666352 1.403456 7.754416 28 C 9.991051 4.412899 12.145605 2.424964 9.996024 29 C 9.120013 4.950958 10.888657 2.425607 8.716440 30 C 10.072130 5.213357 12.072664 2.799705 9.795304 31 C 11.306126 6.618451 13.332007 4.228497 10.879373 32 H 4.796136 4.234464 4.852515 5.688891 5.923528 33 H 3.248882 3.772382 6.102533 4.616790 3.889311 34 H 2.646589 4.486129 5.144085 5.965858 4.132300 35 H 6.302707 4.869318 5.724866 4.861531 6.450921 36 H 5.962121 5.803426 4.326555 6.374327 6.414023 37 H 6.875396 4.699024 5.950027 5.372823 7.496382 38 H 3.673157 5.579506 5.078937 5.530389 3.132636 39 H 4.561121 7.205008 3.375561 7.307944 4.113684 40 H 4.628856 8.526012 2.163879 9.961491 5.923756 41 H 5.526700 9.388179 2.146381 9.745330 5.212957 42 H 1.080777 6.913454 4.802096 8.234449 3.148975 43 H 7.577631 1.081162 9.804315 2.946043 8.441362 44 H 3.134277 8.478488 5.777512 8.573167 1.081169 45 H 9.129574 2.740625 11.320890 2.164255 9.571490 46 H 7.305473 4.027148 8.744225 2.147713 6.984345 47 H 10.875720 5.078811 13.146375 3.409895 10.940127 48 H 9.419673 5.892390 11.023346 3.410798 8.786232 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132637 8.076684 7.510989 8.385687 33 H 5.721012 4.889201 6.811794 6.127443 6.989175 34 H 7.010730 6.408445 8.228717 7.720469 8.544528 35 H 6.183972 4.658831 7.121699 5.839243 6.976741 36 H 7.659733 6.338597 8.713611 7.572291 8.678393 37 H 6.511571 5.577258 7.608506 6.821621 7.746689 38 H 6.870229 5.151936 7.714898 6.226456 7.437773 39 H 8.702329 6.877809 9.573002 7.942250 9.238214 40 H 11.146305 10.185168 12.371089 11.508805 12.540430 41 H 11.132326 9.362308 12.046871 10.424761 11.728068 42 H 9.267906 8.513018 10.394503 9.725246 10.605103 43 H 2.929417 4.310468 4.261212 5.311815 5.293564 44 H 9.747166 8.184585 10.470876 9.027820 10.143981 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303184 3.305285 0.000000 34 H 9.906922 2.580054 1.778741 0.000000 35 H 8.216299 3.061734 4.281748 4.724169 0.000000 36 H 9.953352 2.502550 4.741060 4.523083 1.775829 37 H 9.053021 2.485090 4.904461 4.855809 1.774381 38 H 8.601988 4.033102 2.562090 3.473269 3.482401 39 H 10.377903 4.302689 4.507415 4.623820 3.485580 40 H 13.889907 4.520846 6.126348 4.664964 6.461762 41 H 12.858353 5.800976 6.571344 6.164230 5.526219 42 H 11.887113 4.723772 3.643595 2.545261 6.708989 43 H 6.627847 5.173381 4.588813 5.251777 5.931967 44 H 11.133472 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843936 5.938129 7.036821 6.643042 46 H 4.598775 5.559551 4.387147 5.894360 3.816415 47 H 2.672886 8.958303 7.709249 9.076296 8.137517 48 H 2.673323 8.039374 6.611446 8.245426 6.065171 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819330 0.000000 39 H 3.120401 4.662394 2.400292 0.000000 40 H 4.973881 6.189574 6.007238 4.954067 0.000000 41 H 4.497758 6.267658 4.736814 2.502194 4.302630 42 H 6.196091 7.014371 4.497942 5.229191 4.223843 43 H 6.849703 5.676354 6.556621 8.259973 9.370422 44 H 7.089794 8.242459 3.651738 4.471459 6.714677 45 H 7.968622 6.711997 7.407896 9.222121 11.204174 46 H 5.511482 4.978153 4.227642 5.849160 9.409794 47 H 9.698655 8.516808 8.751727 10.635869 13.286642 48 H 7.819857 7.242109 6.308634 7.905740 11.833667 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431056 7.577739 0.000000 44 H 5.418934 4.165960 9.274583 0.000000 45 H 11.589067 9.330000 2.284383 10.237059 0.000000 46 H 8.332397 7.915398 4.775613 7.386096 4.298246 47 H 13.104346 11.234558 4.719096 11.424080 2.460391 48 H 10.350178 10.114443 6.331451 8.976867 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217264567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674391664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000919 -0.000001512 -0.000001226 2 9 0.000000686 -0.000000964 0.000000876 3 9 -0.000000532 0.000000918 0.000002167 4 8 -0.000000427 0.000000619 0.000000547 5 7 0.000000396 -0.000000547 0.000002090 6 7 -0.000000152 -0.000000242 -0.000001069 7 7 0.000000039 0.000000295 0.000002058 8 7 0.000000500 -0.000000468 0.000003386 9 7 -0.000000668 0.000000822 -0.000002695 10 6 -0.000000053 0.000000007 0.000000445 11 6 0.000000165 -0.000000138 -0.000000463 12 6 0.000000521 -0.000000770 0.000000952 13 6 -0.000000121 0.000000356 0.000000882 14 6 -0.000000353 0.000000521 -0.000001087 15 6 0.000000449 -0.000000487 -0.000001079 16 6 0.000000214 -0.000000196 0.000001052 17 6 -0.000000671 0.000001027 0.000001204 18 6 0.000000416 -0.000000641 -0.000001704 19 6 -0.000000010 -0.000000045 0.000001475 20 6 -0.000000787 0.000001259 0.000001623 21 6 0.000000271 -0.000000392 0.000002524 22 6 0.000000895 -0.000001416 -0.000001477 23 6 -0.000000473 0.000000713 0.000001718 24 6 0.000000260 -0.000000338 -0.000001778 25 6 -0.000000333 0.000000295 0.000003272 26 6 0.000000501 -0.000000751 -0.000002312 27 6 -0.000000285 0.000000393 -0.000001557 28 6 0.000000236 -0.000000417 -0.000002658 29 6 -0.000000386 0.000000686 -0.000001732 30 6 -0.000000198 0.000000271 -0.000002274 31 6 -0.000000595 0.000000540 -0.000002445 32 1 0.000000390 -0.000000581 -0.000000531 33 1 0.000000490 -0.000000655 0.000000745 34 1 0.000000755 -0.000001091 0.000000918 35 1 -0.000000666 0.000000898 -0.000001116 36 1 -0.000000529 0.000000753 -0.000000805 37 1 -0.000000264 0.000000318 -0.000001803 38 1 -0.000000498 0.000000770 0.000001078 39 1 -0.000000960 0.000001451 0.000001083 40 1 0.000000339 -0.000000452 0.000001600 41 1 -0.000001182 0.000001832 0.000001847 42 1 0.000000923 -0.000001243 0.000002560 43 1 0.000001272 -0.000001879 -0.000001752 44 1 -0.000000342 0.000000654 0.000003573 45 1 0.000000843 -0.000001334 -0.000002470 46 1 -0.000000533 0.000000703 -0.000001172 47 1 0.000000447 -0.000000795 -0.000002900 48 1 -0.000000910 0.000001250 -0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000049 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 60 DE= 1.59D-11 DEPred=-2.30D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 4.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00157 0.00242 0.00353 0.00371 0.00602 Eigenvalues --- 0.00730 0.01019 0.01287 0.01447 0.01517 Eigenvalues --- 0.01814 0.01895 0.01925 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02209 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02260 0.02269 0.02364 Eigenvalues --- 0.02445 0.02486 0.02513 0.02787 0.04042 Eigenvalues --- 0.04863 0.05107 0.05200 0.05599 0.05641 Eigenvalues --- 0.05686 0.05770 0.06101 0.06672 0.06807 Eigenvalues --- 0.07849 0.08055 0.08473 0.09166 0.12666 Eigenvalues --- 0.14224 0.15220 0.15537 0.15949 0.15993 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16010 Eigenvalues --- 0.16041 0.16092 0.16233 0.16426 0.17131 Eigenvalues --- 0.17443 0.19599 0.20611 0.21748 0.22151 Eigenvalues --- 0.22627 0.22750 0.23178 0.23901 0.24013 Eigenvalues --- 0.24476 0.24640 0.24914 0.24965 0.25004 Eigenvalues --- 0.25237 0.25534 0.25874 0.26597 0.27409 Eigenvalues --- 0.28151 0.28807 0.29827 0.31388 0.32156 Eigenvalues --- 0.32726 0.33681 0.34205 0.34386 0.34450 Eigenvalues --- 0.34456 0.34623 0.34895 0.35171 0.35342 Eigenvalues --- 0.35362 0.35412 0.35471 0.35522 0.35560 Eigenvalues --- 0.35694 0.35896 0.35964 0.36035 0.36353 Eigenvalues --- 0.36938 0.41135 0.41649 0.42319 0.42796 Eigenvalues --- 0.43190 0.44711 0.44814 0.45308 0.46118 Eigenvalues --- 0.46530 0.46642 0.47294 0.47475 0.47611 Eigenvalues --- 0.48936 0.49251 0.49633 0.49874 0.52244 Eigenvalues --- 0.52637 0.53774 0.55152 0.56672 0.60644 Eigenvalues --- 0.63696 0.66556 1.26271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.99818938D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57285583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00152 -0.00000 0.00000 -0.00001 -0.00001 -3.00153 D34 -0.84477 0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20541 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17422 -0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00001 0.00001 -0.84209 D41 -2.95201 -0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89498 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05334 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15974 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17978 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88130 -0.00000 0.00000 -0.00002 -0.00002 1.88127 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24756 D65 -2.23666 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0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96451 -0.00000 0.00000 -0.00006 -0.00006 -2.96457 D90 0.17934 -0.00000 0.00000 -0.00006 -0.00006 0.17928 D91 0.19235 -0.00000 0.00000 -0.00007 -0.00007 0.19229 D92 -2.94698 -0.00000 0.00000 -0.00007 -0.00007 -2.94705 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000055 0.000004 NO Predicted change in Energy=-2.030532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641729 2.626065 2 9 0 -3.561112 -1.002409 1.756592 3 9 0 -6.955644 -0.902765 -1.472389 4 8 0 -0.769951 0.268965 -1.209475 5 7 0 -2.130629 1.985609 0.760085 6 7 0 1.554265 -1.071634 0.258284 7 7 0 -1.849567 2.695024 -0.354455 8 7 0 -3.718509 3.485782 0.630284 9 7 0 8.607280 0.942414 -1.740283 10 6 0 -1.496285 -0.218674 -0.105499 11 6 0 -0.874462 -1.586270 0.302041 12 6 0 -1.374068 0.792763 1.062297 13 6 0 -2.971536 -0.418615 -0.465979 14 6 0 -0.802681 -2.538953 -0.892615 15 6 0 0.487238 -1.411437 0.912904 16 6 0 -3.933904 -0.794985 0.471489 17 6 0 -3.418628 -0.215428 -1.772595 18 6 0 2.653130 -0.967861 1.079329 19 6 0 -5.274814 -0.964056 0.165421 20 6 0 -4.753952 -0.374361 -2.131864 21 6 0 -3.251902 2.459093 1.323215 22 6 0 2.408396 -1.239969 2.402976 23 6 0 -5.662015 -0.746225 -1.150366 24 6 0 3.939747 -0.572673 0.493812 25 6 0 -2.830424 3.583198 -0.386438 26 6 0 5.137018 -0.648839 1.222031 27 6 0 3.977546 -0.103123 -0.828226 28 6 0 6.339014 -0.258792 0.653344 29 6 0 5.174339 0.288100 -1.408403 30 6 0 6.362769 0.213438 -0.667801 31 6 0 7.599865 0.615072 -1.259182 32 1 0 -1.534428 -2.011542 1.065249 33 1 0 -0.322360 1.061079 1.186864 34 1 0 -1.753686 0.384199 1.997455 35 1 0 -0.131597 -2.137449 -1.653286 36 1 0 -1.793616 -2.675178 -1.333743 37 1 0 -0.427006 -3.514962 -0.574575 38 1 0 -0.980850 1.219572 -1.284082 39 1 0 -2.686648 0.069180 -2.520299 40 1 0 -5.989029 -1.252775 0.927816 41 1 0 -5.091581 -0.214695 -3.150125 42 1 0 -3.676781 2.036284 2.222542 43 1 0 3.091388 -1.215973 3.240746 44 1 0 -2.896522 4.326361 -1.168912 45 1 0 5.135841 -1.027280 2.239291 46 1 0 3.051013 -0.047983 -1.389675 47 1 0 7.261724 -0.321951 1.221133 48 1 0 5.196979 0.653270 -2.430222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549445 4.266676 6.301180 0.000000 5 N 4.998495 3.459416 6.050406 2.945756 0.000000 6 N 2.562240 5.330741 8.685753 3.058350 4.814248 7 N 5.872948 4.588781 6.345540 2.789694 1.350727 8 N 7.093355 4.630032 5.844623 4.735675 2.188317 9 N 9.346145 12.809381 15.674216 9.416355 11.074421 10 C 3.816982 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813932 12 C 3.594274 2.913392 6.360302 2.408375 1.444506 13 C 4.996788 2.372390 4.137678 2.423330 2.826774 14 C 3.952539 4.121675 6.393137 2.825929 4.996651 15 C 1.749683 4.155509 7.832296 2.984756 4.291445 16 C 5.232139 1.354064 3.594606 3.737409 3.326678 17 C 6.231266 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251134 9.942034 4.299517 5.631097 19 C 6.550694 2.338817 2.347631 4.868724 4.352016 20 C 7.391092 4.115507 2.358297 4.139678 4.562308 21 C 5.881776 3.502202 5.730200 4.167884 1.341102 22 C 1.712961 6.009100 10.139892 5.042675 5.805704 23 C 7.502191 3.595807 1.342267 4.996638 4.856277 24 C 3.976362 7.618542 11.076302 5.078464 6.592813 25 C 7.018081 5.114125 6.190362 3.988368 2.087228 26 C 4.704354 8.721711 12.391806 6.453438 7.744185 27 C 4.966231 8.020060 10.981303 4.777293 6.647957 28 C 6.078596 9.989125 13.478923 7.367904 8.762624 29 C 6.285158 9.380337 12.188467 5.947648 7.806820 30 C 6.760332 10.287827 13.389301 7.153474 8.793023 31 C 8.185127 11.673841 14.635988 8.377117 10.031866 32 H 2.798067 2.367225 6.087576 3.310515 4.052875 33 H 3.247174 3.882279 7.411394 2.563244 2.075267 34 H 3.287742 2.290740 6.384079 3.356399 2.058564 35 H 4.398906 4.967611 6.937203 2.528891 5.178812 36 H 4.822863 3.933493 5.459597 3.119505 5.120608 37 H 3.893312 4.644339 7.088918 3.852118 5.911001 38 H 5.147881 4.565156 6.343338 0.976575 2.467270 39 H 6.424908 4.494973 4.501902 2.330644 3.839632 40 H 6.968559 2.577660 2.611099 5.841445 5.040090 41 H 8.343923 5.199874 2.600570 4.761988 5.375715 42 H 5.775804 3.076385 5.748171 4.832372 2.128834 43 H 2.450048 6.819390 11.102008 6.076137 6.608575 44 H 7.960977 6.115231 6.626638 4.581093 3.128377 45 H 4.437414 8.710374 12.648956 6.960791 8.004195 46 H 4.891120 7.384451 10.043439 3.838319 5.967108 47 H 6.783149 10.857418 14.481918 8.412184 9.682649 48 H 7.108838 9.847580 12.289220 6.102636 8.102285 6 7 8 9 10 6 N 0.000000 7 N 5.113632 0.000000 8 N 6.979296 2.255649 0.000000 9 N 7.602347 10.692886 12.806771 0.000000 10 C 3.188375 2.945577 4.382083 10.300616 0.000000 11 C 2.483038 4.439740 5.824265 10.023411 1.556622 12 C 3.563362 2.419066 3.596580 10.368421 1.549739 13 C 4.629673 3.311495 4.123600 11.727968 1.531759 14 C 3.005460 5.364708 6.864306 10.069053 2.546435 15 C 1.297128 4.891817 6.461496 8.860875 2.528674 16 C 5.499272 4.148108 4.289123 12.852696 2.570415 17 C 5.439414 3.597749 4.422975 12.081561 2.544528 18 C 1.375641 5.978858 7.786807 6.859393 4.379811 19 C 6.830557 5.038993 4.737008 14.141388 3.860864 20 C 6.781784 4.584295 4.858220 13.431670 3.839633 21 C 6.057999 2.199269 1.323619 12.342023 3.506259 22 C 2.314644 6.420113 7.938144 7.768883 4.752055 23 C 7.359680 5.197155 4.985761 14.380969 4.327050 24 C 2.448461 6.701758 8.668251 5.391895 5.480414 25 C 6.427179 1.323615 1.353480 11.816417 4.038946 26 C 3.734124 7.904372 9.791099 4.832196 6.778502 27 C 2.826801 6.481461 8.616075 4.833160 5.522546 28 C 4.869354 8.763193 10.732015 3.509612 7.872063 29 C 4.210897 7.499290 9.667686 3.510464 6.815542 30 C 5.062682 8.584807 10.678269 2.592191 7.890985 31 C 6.457319 9.717845 11.828637 1.163398 9.206850 32 H 3.327859 4.926118 5.931271 10.929369 2.141607 33 H 2.988720 2.716211 4.209845 9.397911 2.164734 34 H 4.010824 3.298573 3.917844 11.028686 2.202755 35 H 2.762642 5.290669 7.049919 9.266126 2.817750 36 H 4.039086 5.459047 6.746854 11.019568 2.762499 37 H 3.254065 6.374641 7.829182 10.141272 3.496985 38 H 3.749043 1.948289 4.036741 9.602977 1.929582 39 H 5.196857 3.505229 4.760680 11.354460 2.707597 40 H 7.575115 5.862122 5.262861 14.999662 4.724600 41 H 7.517903 5.176184 5.465377 13.819745 4.711254 42 H 6.393849 3.227006 2.153619 12.953714 3.906299 43 H 3.358371 7.254957 8.677310 7.739145 5.765301 44 H 7.140360 2.102550 2.149266 12.004792 4.873280 45 H 4.093170 8.329405 10.067579 5.636275 7.080747 46 H 2.450282 5.710644 7.898997 5.654725 4.728231 47 H 5.836453 9.726266 11.636729 3.489861 8.858518 48 H 4.844865 7.624393 9.842547 3.491386 7.138936 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557542 3.637759 1.395858 3.607812 4.888572 18 C 3.664766 4.395271 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857953 5.827531 20 C 4.737411 4.794628 2.440110 4.672658 6.149489 21 C 4.802081 2.524082 3.400150 5.990747 5.397270 22 C 3.912928 4.498495 6.152170 4.781140 2.437327 23 C 5.073049 5.064667 2.795423 5.185888 6.520192 24 C 4.923491 5.515816 6.979310 5.317807 3.577567 25 C 5.569847 3.465015 4.005090 6.469056 6.135271 26 C 6.153295 6.670680 8.285592 6.582119 4.722030 27 C 5.198000 5.745996 6.965666 5.365443 4.114058 28 C 7.343014 7.795168 9.378954 7.654603 5.969862 29 C 6.559487 7.017170 8.230607 6.631971 5.499619 30 C 7.520442 7.949057 9.357856 7.679184 6.297676 31 C 8.893680 9.271048 10.651395 8.982485 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862897 4.219211 3.069577 35 H 2.163089 4.183811 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733725 38 H 3.224881 2.417081 2.704770 3.783054 3.728839 39 H 3.740339 3.883481 2.130571 3.605695 4.904351 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619854 5.707834 3.426486 5.375238 7.004542 42 H 4.966308 2.862691 3.708375 6.236782 5.562462 43 H 4.949855 5.359194 7.150849 5.830842 3.498378 44 H 6.419630 4.447749 4.797347 7.182830 6.978977 45 H 6.339491 6.861253 8.568461 6.881863 4.849370 46 H 4.542860 5.128388 6.104234 4.615512 3.705917 47 H 8.284971 8.708888 10.371852 8.626567 6.868453 48 H 7.024471 7.442836 8.469464 6.967815 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432140 4.094496 6.831756 4.141329 4.714042 22 C 6.644804 7.241498 1.373309 8.007153 8.521343 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595888 4.086193 7.275299 5.192024 4.733788 26 C 9.103093 9.074950 2.508354 10.470054 10.447738 27 C 8.047296 7.457066 2.478027 9.345304 8.832446 28 C 10.288509 10.054782 3.777564 11.645448 11.437860 29 C 9.363074 8.615408 3.758024 10.640940 9.976633 30 C 10.408476 9.852930 4.267242 11.726640 11.228111 31 C 11.747822 11.061669 5.696008 13.049157 12.424063 32 H 2.755005 3.850921 4.315681 3.987155 4.823612 33 H 4.123104 4.469311 3.603012 5.447139 5.719567 34 H 2.910739 4.164717 4.700111 4.191955 5.160261 35 H 4.557896 3.809590 4.073061 5.580074 4.970280 36 H 3.372658 2.980541 5.339607 4.158626 3.833320 37 H 4.559699 4.612156 4.325547 5.527744 5.568750 38 H 3.982586 2.870651 4.855552 5.030648 4.182781 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846171 2.167108 8.856415 3.404110 1.084593 42 H 3.338920 4.593253 7.099267 3.973349 5.092383 43 H 7.563117 8.277378 2.219313 8.917085 9.545816 44 H 5.476793 4.611386 7.992622 5.951911 5.145300 45 H 9.243341 9.483316 2.740967 10.615398 10.832419 46 H 7.267118 6.483126 2.664670 8.519208 7.846964 47 H 11.230664 11.092506 4.655797 12.597286 12.474847 48 H 9.689705 8.684227 4.627762 10.909241 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711827 8.831849 0.000000 24 C 7.848524 2.536775 9.743063 0.000000 25 C 2.089060 7.647811 5.229283 7.992580 0.000000 26 C 8.946701 3.031409 11.056982 1.403410 9.163921 27 C 7.966089 3.767667 9.666359 1.403456 7.754521 28 C 9.991061 4.412899 12.145602 2.424965 9.996031 29 C 9.120114 4.950964 10.888663 2.425607 8.716554 30 C 10.072190 5.213361 12.072665 2.799705 9.795368 31 C 11.306195 6.618454 13.332008 4.228498 10.879448 32 H 4.796128 4.234466 4.852520 5.688891 5.923523 33 H 3.248885 3.772371 6.102533 4.616820 3.889312 34 H 2.646589 4.486123 5.144091 5.965881 4.132300 35 H 6.302702 4.869322 5.724854 4.861522 6.450920 36 H 5.962110 5.803430 4.326545 6.374319 6.414018 37 H 6.875389 4.699032 5.950022 5.372807 7.496378 38 H 3.673157 5.579492 5.078931 5.530400 3.132637 39 H 4.561117 7.204997 3.375561 7.307938 4.113679 40 H 4.628841 8.526020 2.163879 9.961501 5.923739 41 H 5.526693 9.388172 2.146381 9.745323 5.212944 42 H 1.080777 6.913449 4.802085 8.234481 3.148975 43 H 7.577622 1.081162 9.804314 2.946047 8.441348 44 H 3.134276 8.478477 5.777493 8.573201 1.081169 45 H 9.129525 2.740617 11.320886 2.164256 9.571434 46 H 7.305610 4.027156 8.744236 2.147713 6.984501 47 H 10.875705 5.078809 13.146370 3.409895 10.940107 48 H 9.419812 5.892397 11.023355 3.410798 8.786394 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.721002 4.889289 6.811799 6.127528 6.989222 34 H 7.010724 6.408508 8.228722 7.720534 8.544565 35 H 6.183988 4.658783 7.121707 5.839196 6.976721 36 H 7.659747 6.338559 8.713617 7.572251 8.678375 37 H 6.511591 5.577191 7.608512 6.821555 7.746658 38 H 6.870216 5.151992 7.714894 6.226512 7.437798 39 H 8.702317 6.877810 9.572990 7.942251 9.238208 40 H 11.146310 10.185185 12.371095 11.508823 12.540442 41 H 11.132316 9.362303 12.046859 10.424754 11.728058 42 H 9.267900 8.513106 10.394514 9.725340 10.605160 43 H 2.929412 4.310480 4.261211 5.311827 5.293571 44 H 9.747153 8.184694 10.470882 9.027940 10.144048 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303235 3.305284 0.000000 34 H 9.906963 2.580051 1.778741 0.000000 35 H 8.216276 3.061735 4.281755 4.724172 0.000000 36 H 9.953331 2.502550 4.741062 4.523082 1.775829 37 H 9.052985 2.485091 4.904464 4.855809 1.774381 38 H 8.602018 4.033101 2.562089 3.473271 3.482403 39 H 10.377898 4.302693 4.507413 4.623825 3.485571 40 H 13.889920 4.520851 6.126350 4.664970 6.461753 41 H 12.858343 5.800980 6.571342 6.164235 5.526205 42 H 11.887178 4.723760 3.643597 2.545259 6.708981 43 H 6.627854 5.173382 4.588798 5.251767 5.931972 44 H 11.133551 6.856807 4.778919 5.183879 7.047004 45 H 4.583454 6.843949 5.938081 7.036785 6.643082 46 H 4.598775 5.559539 4.387279 5.894452 3.816328 47 H 2.672886 8.958309 7.709233 9.076285 8.137537 48 H 2.673324 8.039364 6.611559 8.245512 6.065102 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819332 0.000000 39 H 3.120404 4.662392 2.400288 0.000000 40 H 4.973869 6.189570 6.007233 4.954067 0.000000 41 H 4.497753 6.267653 4.736808 2.502193 4.302630 42 H 6.196075 7.014359 4.497941 5.229188 4.223827 43 H 6.849707 5.676365 6.556604 8.259960 9.370430 44 H 7.089790 8.242457 3.651739 4.471452 6.714658 45 H 7.968659 6.712054 7.407861 9.222107 11.204176 46 H 5.511416 4.978046 4.227737 5.849170 9.409816 47 H 9.698673 8.516834 8.751710 10.635854 13.286645 48 H 7.819798 7.242015 6.308716 7.905747 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431048 7.577732 0.000000 44 H 5.418919 4.165960 9.274568 0.000000 45 H 11.589058 9.329953 2.284361 10.237001 0.000000 46 H 8.332395 7.915522 4.775628 7.386257 4.298247 47 H 13.104333 11.234545 4.719091 11.424057 2.460389 48 H 10.350173 10.114572 6.331466 8.977040 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865649 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216260164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673386760 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000929 -0.000001501 -0.000001237 2 9 0.000000594 -0.000000935 0.000000687 3 9 -0.000000808 0.000000886 0.000002090 4 8 -0.000000452 0.000000709 0.000000157 5 7 -0.000000035 -0.000000353 0.000001979 6 7 0.000000159 -0.000000205 -0.000001046 7 7 0.000000083 0.000000143 0.000002041 8 7 0.000000382 -0.000000275 0.000003163 9 7 -0.000000662 0.000000834 -0.000002702 10 6 -0.000000069 -0.000000049 0.000000771 11 6 0.000000172 -0.000000134 -0.000000609 12 6 0.000000553 -0.000000525 0.000000905 13 6 -0.000000169 0.000000318 0.000000773 14 6 -0.000000410 0.000000439 -0.000001022 15 6 0.000000359 -0.000000519 -0.000000917 16 6 0.000000263 -0.000000288 0.000001347 17 6 -0.000000669 0.000001063 0.000001187 18 6 0.000000385 -0.000000574 -0.000001485 19 6 -0.000000133 -0.000000008 0.000001328 20 6 -0.000000962 0.000001191 0.000001648 21 6 0.000000827 -0.000000808 0.000002774 22 6 0.000000966 -0.000001451 -0.000001570 23 6 0.000000007 0.000000788 0.000001859 24 6 0.000000148 -0.000000397 -0.000001864 25 6 -0.000000233 0.000000275 0.000003403 26 6 0.000000509 -0.000000759 -0.000002316 27 6 -0.000000399 0.000000387 -0.000001474 28 6 0.000000189 -0.000000512 -0.000002532 29 6 -0.000000455 0.000000709 -0.000001688 30 6 -0.000000210 0.000000271 -0.000002294 31 6 -0.000000401 0.000000619 -0.000002560 32 1 0.000000364 -0.000000597 -0.000000494 33 1 0.000000442 -0.000000623 0.000000765 34 1 0.000000693 -0.000001169 0.000000877 35 1 -0.000000631 0.000000952 -0.000001129 36 1 -0.000000558 0.000000753 -0.000000816 37 1 -0.000000255 0.000000314 -0.000001813 38 1 -0.000000388 0.000000774 0.000001123 39 1 -0.000000902 0.000001426 0.000001120 40 1 0.000000408 -0.000000448 0.000001632 41 1 -0.000001184 0.000001831 0.000001857 42 1 0.000000787 -0.000001172 0.000002581 43 1 0.000001259 -0.000001862 -0.000001900 44 1 -0.000000358 0.000000656 0.000003549 45 1 0.000000816 -0.000001392 -0.000002484 46 1 -0.000000504 0.000000744 -0.000001164 47 1 0.000000475 -0.000000816 -0.000002912 48 1 -0.000000921 0.000001290 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000055 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 61 DE= -1.68D-11 DEPred=-2.03D-11 R= 8.29D-01 Trust test= 8.29D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00157 0.00261 0.00348 0.00381 0.00598 Eigenvalues --- 0.00733 0.01016 0.01247 0.01443 0.01517 Eigenvalues --- 0.01817 0.01894 0.01924 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02209 0.02217 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02269 0.02366 Eigenvalues --- 0.02443 0.02485 0.02511 0.02786 0.04040 Eigenvalues --- 0.04862 0.05109 0.05188 0.05584 0.05641 Eigenvalues --- 0.05686 0.05769 0.06083 0.06662 0.06809 Eigenvalues --- 0.07839 0.08059 0.08466 0.09166 0.12679 Eigenvalues --- 0.14140 0.15184 0.15549 0.15951 0.15994 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16010 Eigenvalues --- 0.16048 0.16091 0.16228 0.16426 0.17139 Eigenvalues --- 0.17417 0.19641 0.20630 0.21674 0.22152 Eigenvalues --- 0.22613 0.22744 0.23188 0.23867 0.24008 Eigenvalues --- 0.24471 0.24653 0.24912 0.24963 0.25003 Eigenvalues --- 0.25243 0.25544 0.25872 0.26586 0.27407 Eigenvalues --- 0.28162 0.28800 0.29824 0.31390 0.32099 Eigenvalues --- 0.32721 0.33616 0.34198 0.34395 0.34448 Eigenvalues --- 0.34459 0.34621 0.34895 0.35200 0.35341 Eigenvalues --- 0.35364 0.35410 0.35468 0.35521 0.35560 Eigenvalues --- 0.35710 0.35897 0.35969 0.36032 0.36358 Eigenvalues --- 0.36935 0.41090 0.41643 0.42321 0.42790 Eigenvalues --- 0.43362 0.44725 0.44779 0.45299 0.46052 Eigenvalues --- 0.46524 0.46534 0.47204 0.47462 0.47611 Eigenvalues --- 0.48901 0.49231 0.49575 0.49861 0.52232 Eigenvalues --- 0.52704 0.53771 0.55164 0.56712 0.60610 Eigenvalues --- 0.63592 0.66517 1.26229 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.06056389D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45443 0.54557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003135 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 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A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 -0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 -0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 0.00000 2.07598 A66 2.00401 0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 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3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.251964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641751 2.626065 2 9 0 -3.561107 -1.002400 1.756599 3 9 0 -6.955653 -0.902760 -1.472368 4 8 0 -0.769953 0.268943 -1.209489 5 7 0 -2.130614 1.985610 0.760062 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849550 2.695014 -0.354485 8 7 0 -3.718477 3.485801 0.630258 9 7 0 8.607266 0.942462 -1.740266 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586279 0.302044 12 6 0 -1.374060 0.792762 1.062282 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892606 15 6 0 0.487235 -1.411447 0.912906 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418635 -0.215441 -1.772593 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964049 0.165436 20 6 0 -4.753961 -0.374371 -2.131855 21 6 0 -3.251877 2.459112 1.323196 22 6 0 2.408396 -1.239990 2.402975 23 6 0 -5.662021 -0.746224 -1.150351 24 6 0 3.939742 -0.572673 0.493815 25 6 0 -2.830396 3.583199 -0.386469 26 6 0 5.137019 -0.648880 1.222019 27 6 0 3.977532 -0.103071 -0.828204 28 6 0 6.339013 -0.258821 0.653336 29 6 0 5.174323 0.288164 -1.408377 30 6 0 6.362759 0.213462 -0.667790 31 6 0 7.599853 0.615109 -1.259167 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322350 1.061072 1.186847 34 1 0 -1.753680 0.384207 1.997443 35 1 0 -0.131602 -2.137473 -1.653279 36 1 0 -1.793624 -2.675195 -1.333733 37 1 0 -0.427016 -3.514979 -0.574559 38 1 0 -0.980845 1.219552 -1.284100 39 1 0 -2.686656 0.069159 -2.520301 40 1 0 -5.989028 -1.252760 0.927836 41 1 0 -5.091594 -0.214710 -3.150115 42 1 0 -3.676757 2.036315 2.222528 43 1 0 3.091390 -1.215996 3.240744 44 1 0 -2.896490 4.326357 -1.168948 45 1 0 5.135848 -1.027365 2.239263 46 1 0 3.050994 -0.047900 -1.389642 47 1 0 7.261728 -0.322013 1.221113 48 1 0 5.196955 0.653375 -2.430182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872964 4.588788 6.345544 2.789691 1.350728 8 N 7.093372 4.630049 5.844640 4.735677 2.188317 9 N 9.346143 12.809366 15.674216 9.416347 11.074379 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594291 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121676 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881793 3.502217 5.730210 4.167886 1.341102 22 C 1.712962 6.009095 10.139892 5.042686 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078464 6.592793 25 C 7.018098 5.114137 6.190375 3.988368 2.087228 26 C 4.704354 8.721706 12.391807 6.453445 7.744187 27 C 4.966229 8.020043 10.981301 4.777278 6.647904 28 C 6.078595 9.989119 13.478925 7.367908 8.762617 29 C 6.285157 9.380318 12.188466 5.947634 7.806763 30 C 6.760331 10.287814 13.389301 7.153468 8.792989 31 C 8.185126 11.673827 14.635988 8.377110 10.031827 32 H 2.798065 2.367222 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384073 3.356400 2.058564 35 H 4.398901 4.967612 6.937212 2.528889 5.178811 36 H 4.822857 3.933496 5.459605 3.119500 5.120609 37 H 3.893299 4.644338 7.088923 3.852117 5.911001 38 H 5.147894 4.565159 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775821 3.076403 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608584 44 H 7.960993 6.115243 6.626653 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960805 8.004219 46 H 4.891118 7.384429 10.043436 3.838292 5.967030 47 H 6.783149 10.857414 14.481921 8.412192 9.682654 48 H 7.108836 9.847558 12.289217 6.102613 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602348 10.692839 12.806713 0.000000 10 C 3.188370 2.945577 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368392 1.549739 13 C 4.629670 3.311497 4.123611 11.727961 1.531760 14 C 3.005467 5.364707 6.864314 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148113 4.289139 12.852686 2.570415 17 C 5.439415 3.597750 4.422984 12.081560 2.544528 18 C 1.375640 5.978849 7.786795 6.859393 4.379809 19 C 6.830555 5.038998 4.737026 14.141381 3.860864 20 C 6.781786 4.584296 4.858233 13.431671 3.839634 21 C 6.057984 2.199269 1.323619 12.341973 3.506263 22 C 2.314645 6.420120 7.938148 7.768882 4.752060 23 C 7.359679 5.197159 4.985777 14.380967 4.327050 24 C 2.448461 6.701738 8.668226 5.391895 5.480409 25 C 6.427163 1.323615 1.353480 11.816361 4.038949 26 C 3.734121 7.904374 9.791097 4.832196 6.778504 27 C 2.826805 6.481402 8.616012 4.833160 5.522529 28 C 4.869352 8.763185 10.732000 3.509613 7.872062 29 C 4.210900 7.499226 9.667616 3.510463 6.815525 30 C 5.062683 8.584770 10.678223 2.592191 7.890975 31 C 6.457319 9.717802 11.828584 1.163398 9.206839 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988702 2.716212 4.209843 9.397877 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762648 5.290665 7.049924 9.266142 2.817750 36 H 4.039091 5.459047 6.746865 11.019583 2.762498 37 H 3.254076 6.374640 7.829190 10.141297 3.496985 38 H 3.749035 1.948286 4.036741 9.602954 1.929582 39 H 5.196859 3.505227 4.760685 11.354461 2.707596 40 H 7.575111 5.862128 5.262881 14.999652 4.724600 41 H 7.517906 5.176185 5.465387 13.819750 4.711254 42 H 6.393837 3.227006 2.153618 12.953666 3.906305 43 H 3.358371 7.254967 8.677316 7.739140 5.765308 44 H 7.140345 2.102550 2.149265 12.004730 4.873283 45 H 4.093165 8.329430 10.067603 5.636276 7.080755 46 H 2.450289 5.710556 7.898909 5.654725 4.728205 47 H 5.836451 9.726271 11.636729 3.489861 8.858521 48 H 4.844869 7.624306 9.842452 3.491386 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569849 3.465016 4.005098 6.469060 6.135270 26 C 6.153293 6.670682 8.285593 6.582112 4.722028 27 C 5.198004 5.745954 6.965655 5.365469 4.114059 28 C 7.343012 7.795163 9.378954 7.654601 5.969860 29 C 6.559491 7.017129 8.230596 6.631996 5.499621 30 C 7.520443 7.949032 9.357851 7.679197 6.297676 31 C 8.893681 9.271020 10.651388 8.982499 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708384 6.236791 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339485 6.861272 8.568466 6.881844 4.849366 46 H 4.542867 5.128328 6.104218 4.615554 3.705921 47 H 8.284969 8.708892 10.371854 8.626559 6.868451 48 H 7.024476 7.442780 8.469449 6.967850 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094502 6.831745 4.141343 4.714049 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228709 9.083719 25 C 4.595900 4.086200 7.275288 5.192037 4.733797 26 C 9.103091 9.074954 2.508353 10.470052 10.447742 27 C 8.047283 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363061 8.615405 3.758024 10.640931 9.976632 30 C 10.408468 9.852930 4.267242 11.726634 11.228112 31 C 11.747813 11.061668 5.696008 13.049151 12.424065 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191949 5.160255 35 H 4.557900 3.809597 4.073063 5.580080 4.970288 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559701 4.612159 4.325551 5.527747 5.568755 38 H 3.982590 2.870654 4.855550 5.030651 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593259 7.099257 3.973362 5.092390 43 H 7.563116 8.277384 2.219313 8.917084 9.545820 44 H 5.476805 4.611394 7.992612 5.951925 5.145312 45 H 9.243343 9.483322 2.740965 10.615398 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230663 11.092511 4.655797 12.597285 12.474852 48 H 9.689688 8.684219 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848501 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229295 7.992556 0.000000 26 C 8.946699 3.031410 11.056983 1.403410 9.163920 27 C 7.966031 3.767664 9.666354 1.403456 7.754457 28 C 9.991048 4.412899 12.145603 2.424964 9.996019 29 C 9.120052 4.950961 10.888659 2.425607 8.716483 30 C 10.072150 5.213359 12.072664 2.799705 9.795324 31 C 11.306149 6.618452 13.332006 4.228497 10.879397 32 H 4.796135 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616800 3.889311 34 H 2.646589 4.486129 5.144085 5.965867 4.132300 35 H 6.302707 4.869319 5.724862 4.861529 6.450922 36 H 5.962120 5.803428 4.326552 6.374325 6.414024 37 H 6.875396 4.699027 5.950026 5.372817 7.496382 38 H 3.673157 5.579500 5.078935 5.530391 3.132636 39 H 4.561120 7.205004 3.375561 7.307941 4.113682 40 H 4.628855 8.526016 2.163879 9.961495 5.923753 41 H 5.526698 9.388177 2.146381 9.745327 5.212952 42 H 1.080777 6.913453 4.802095 8.234460 3.148975 43 H 7.577628 1.081162 9.804315 2.946045 8.441356 44 H 3.134276 8.478483 5.777507 8.573176 1.081169 45 H 9.129547 2.740621 11.320888 2.164256 9.571458 46 H 7.305531 4.027152 8.744229 2.147713 6.984410 47 H 10.875706 5.078810 13.146372 3.409895 10.940109 48 H 9.419729 5.892394 11.023349 3.410798 8.786297 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721004 4.889237 6.811792 6.127478 6.989192 34 H 7.010727 6.408472 8.228718 7.720496 8.544543 35 H 6.183981 4.658811 7.121705 5.839224 6.976734 36 H 7.659741 6.338581 8.713615 7.572275 8.678387 37 H 6.511582 5.577230 7.608512 6.821594 7.746678 38 H 6.870220 5.151958 7.714892 6.226477 7.437780 39 H 8.702324 6.877809 9.572996 7.942249 9.238211 40 H 11.146306 10.185175 12.371090 11.508812 12.540434 41 H 11.132322 9.362306 12.046866 10.424758 11.728063 42 H 9.267898 8.513054 10.394502 9.725283 10.605122 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747153 8.184627 10.470869 9.027865 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305283 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302692 4.507414 4.623820 3.485578 40 H 13.889911 4.520848 6.126349 4.664964 6.461758 41 H 12.858348 5.800979 6.571343 6.164230 5.526215 42 H 11.887135 4.723770 3.643595 2.545260 6.708988 43 H 6.627850 5.173382 4.588807 5.251776 5.931969 44 H 11.133496 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843942 5.938104 7.036804 6.643061 46 H 4.598775 5.559546 4.387204 5.894400 3.816378 47 H 2.672886 8.958306 7.709238 9.076289 8.137528 48 H 2.673323 8.039369 6.611493 8.245463 6.065142 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400290 0.000000 40 H 4.973875 6.189572 6.007236 4.954067 0.000000 41 H 4.497759 6.267659 4.736811 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229190 4.223842 43 H 6.849705 5.676358 6.556615 8.259968 9.370426 44 H 7.089795 8.242460 3.651739 4.471456 6.714674 45 H 7.968640 6.712025 7.407878 9.222114 11.204174 46 H 5.511453 4.978107 4.227682 5.849164 9.409803 47 H 9.698665 8.516822 8.751715 10.635862 13.286642 48 H 7.819832 7.242070 6.308667 7.905742 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431053 7.577737 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589063 9.329974 2.284372 10.237026 0.000000 46 H 8.332396 7.915451 4.775621 7.386163 4.298246 47 H 13.104340 11.234545 4.719093 11.424060 2.460390 48 H 10.350175 10.114495 6.331458 8.976935 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215918777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673045879 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2265 1861. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001006 -0.000001507 -0.000001165 2 9 0.000000665 -0.000000953 0.000000839 3 9 -0.000000574 0.000000914 0.000002155 4 8 -0.000000443 0.000000683 0.000000458 5 7 0.000000197 -0.000000364 0.000002015 6 7 0.000000093 -0.000000185 -0.000001209 7 7 -0.000000008 0.000000220 0.000002220 8 7 0.000000275 -0.000000383 0.000003500 9 7 -0.000000642 0.000000825 -0.000002710 10 6 -0.000000066 0.000000069 0.000000483 11 6 0.000000074 -0.000000181 -0.000000564 12 6 0.000000438 -0.000000602 0.000000995 13 6 -0.000000194 0.000000284 0.000000900 14 6 -0.000000368 0.000000511 -0.000001104 15 6 0.000000368 -0.000000517 -0.000000940 16 6 0.000000191 -0.000000206 0.000000991 17 6 -0.000000640 0.000001030 0.000001253 18 6 0.000000374 -0.000000677 -0.000001537 19 6 0.000000058 -0.000000035 0.000001501 20 6 -0.000000779 0.000001261 0.000001614 21 6 0.000000574 -0.000000734 0.000002642 22 6 0.000000882 -0.000001397 -0.000001523 23 6 -0.000000447 0.000000707 0.000001774 24 6 0.000000237 -0.000000343 -0.000001773 25 6 -0.000000054 0.000000237 0.000003049 26 6 0.000000466 -0.000000773 -0.000002260 27 6 -0.000000329 0.000000381 -0.000001559 28 6 0.000000239 -0.000000466 -0.000002520 29 6 -0.000000482 0.000000698 -0.000001785 30 6 -0.000000224 0.000000277 -0.000002293 31 6 -0.000000465 0.000000587 -0.000002509 32 1 0.000000387 -0.000000595 -0.000000518 33 1 0.000000470 -0.000000672 0.000000746 34 1 0.000000782 -0.000001104 0.000000896 35 1 -0.000000654 0.000000912 -0.000001119 36 1 -0.000000526 0.000000764 -0.000000790 37 1 -0.000000257 0.000000312 -0.000001786 38 1 -0.000000442 0.000000723 0.000001081 39 1 -0.000000956 0.000001437 0.000001089 40 1 0.000000346 -0.000000450 0.000001594 41 1 -0.000001196 0.000001832 0.000001828 42 1 0.000000901 -0.000001191 0.000002525 43 1 0.000001213 -0.000001879 -0.000001850 44 1 -0.000000369 0.000000710 0.000003527 45 1 0.000000841 -0.000001337 -0.000002514 46 1 -0.000000526 0.000000713 -0.000001163 47 1 0.000000472 -0.000000801 -0.000002903 48 1 -0.000000908 0.000001262 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001208 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 0.000000020 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 62 DE= 6.82D-12 DEPred=-2.25D-11 R=-3.03D-01 Trust test=-3.03D-01 RLast= 8.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00139 0.00245 0.00353 0.00376 0.00603 Eigenvalues --- 0.00729 0.01018 0.01291 0.01448 0.01517 Eigenvalues --- 0.01815 0.01895 0.01927 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02209 0.02217 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02268 0.02369 Eigenvalues --- 0.02445 0.02486 0.02513 0.02787 0.04044 Eigenvalues --- 0.04862 0.05123 0.05195 0.05597 0.05642 Eigenvalues --- 0.05686 0.05771 0.06104 0.06675 0.06805 Eigenvalues --- 0.07855 0.08068 0.08475 0.09169 0.12686 Eigenvalues --- 0.14268 0.15224 0.15562 0.15952 0.15993 Eigenvalues --- 0.16000 0.16002 0.16005 0.16006 0.16009 Eigenvalues --- 0.16047 0.16092 0.16233 0.16427 0.17140 Eigenvalues --- 0.17450 0.19629 0.20629 0.21774 0.22149 Eigenvalues --- 0.22632 0.22749 0.23199 0.23887 0.24014 Eigenvalues --- 0.24484 0.24649 0.24914 0.24964 0.25003 Eigenvalues --- 0.25240 0.25556 0.25877 0.26607 0.27401 Eigenvalues --- 0.28174 0.28824 0.29833 0.31400 0.32147 Eigenvalues --- 0.32738 0.33686 0.34204 0.34407 0.34450 Eigenvalues --- 0.34456 0.34623 0.34892 0.35207 0.35341 Eigenvalues --- 0.35363 0.35414 0.35468 0.35520 0.35561 Eigenvalues --- 0.35707 0.35896 0.35977 0.36033 0.36368 Eigenvalues --- 0.36943 0.41147 0.41646 0.42327 0.42797 Eigenvalues --- 0.43377 0.44712 0.44840 0.45318 0.46090 Eigenvalues --- 0.46527 0.46670 0.47287 0.47473 0.47625 Eigenvalues --- 0.48989 0.49236 0.49655 0.49930 0.52212 Eigenvalues --- 0.52695 0.53809 0.55182 0.56717 0.60707 Eigenvalues --- 0.63614 0.66572 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-8.08992897D-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: 0.69597 0.30403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 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-3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.567490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626065 2 9 0 -3.561109 -1.002405 1.756596 3 9 0 -6.955650 -0.902763 -1.472375 4 8 0 -0.769953 0.268950 -1.209485 5 7 0 -2.130620 1.985610 0.760069 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849556 2.695017 -0.354476 8 7 0 -3.718486 3.485797 0.630267 9 7 0 8.607271 0.942445 -1.740272 10 6 0 -1.496286 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302044 12 6 0 -1.374064 0.792763 1.062287 13 6 0 -2.971538 -0.418620 -0.465979 14 6 0 -0.802686 -2.538964 -0.892609 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794984 0.471494 17 6 0 -3.418633 -0.215437 -1.772593 18 6 0 2.653128 -0.967866 1.079331 19 6 0 -5.274815 -0.964053 0.165431 20 6 0 -4.753958 -0.374368 -2.131858 21 6 0 -3.251885 2.459107 1.323202 22 6 0 2.408397 -1.239983 2.402976 23 6 0 -5.662019 -0.746226 -1.150356 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830405 3.583200 -0.386459 26 6 0 5.137019 -0.648867 1.222023 27 6 0 3.977537 -0.103088 -0.828211 28 6 0 6.339014 -0.258812 0.653339 29 6 0 5.174328 0.288143 -1.408386 30 6 0 6.362763 0.213454 -0.667794 31 6 0 7.599858 0.615097 -1.259173 32 1 0 -1.534430 -2.011543 1.065253 33 1 0 -0.322354 1.061075 1.186853 34 1 0 -1.753684 0.384205 1.997447 35 1 0 -0.131601 -2.137465 -1.653281 36 1 0 -1.793621 -2.675189 -1.333736 37 1 0 -0.427012 -3.514973 -0.574564 38 1 0 -0.980846 1.219559 -1.284093 39 1 0 -2.686654 0.069167 -2.520300 40 1 0 -5.989028 -1.252767 0.927829 41 1 0 -5.091590 -0.214705 -3.150118 42 1 0 -3.676765 2.036307 2.222533 43 1 0 3.091390 -1.215989 3.240745 44 1 0 -2.896499 4.326360 -1.168937 45 1 0 5.135846 -1.027338 2.239272 46 1 0 3.051000 -0.047927 -1.389652 47 1 0 7.261727 -0.321994 1.221119 48 1 0 5.196963 0.653341 -2.430195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998508 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330736 8.685753 3.058349 4.814238 7 N 5.872960 4.588787 6.345543 2.789692 1.350728 8 N 7.093367 4.630048 5.844637 4.735677 2.188316 9 N 9.346144 12.809372 15.674217 9.416351 11.074394 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594286 2.913393 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251130 9.942034 4.299520 5.631092 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881789 3.502216 5.730209 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078465 6.592801 25 C 7.018093 5.114136 6.190374 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453444 7.744188 27 C 4.966229 8.020048 10.981302 4.777284 6.647922 28 C 6.078595 9.989121 13.478925 7.367907 8.762621 29 C 6.285157 9.380325 12.188467 5.947639 7.806783 30 C 6.760331 10.287819 13.389302 7.153471 8.793002 31 C 8.185127 11.673832 14.635988 8.377113 10.031841 32 H 2.798065 2.367222 6.087575 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563248 2.075267 34 H 3.287755 2.290738 6.384073 3.356400 2.058563 35 H 4.398903 4.967610 6.937209 2.528890 5.178811 36 H 4.822859 3.933494 5.459603 3.119502 5.120609 37 H 3.893303 4.644337 7.088922 3.852117 5.911001 38 H 5.147890 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839629 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775817 3.076401 5.748179 4.832375 2.128835 43 H 2.450049 6.819388 11.102009 6.076146 6.608583 44 H 7.960988 6.115242 6.626651 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960801 8.004213 46 H 4.891119 7.384436 10.043437 3.838301 5.967056 47 H 6.783149 10.857416 14.481920 8.412190 9.682654 48 H 7.108836 9.847565 12.289218 6.102621 8.102234 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692855 12.806732 0.000000 10 C 3.188372 2.945577 4.382087 10.300609 0.000000 11 C 2.483039 4.439740 5.824269 10.023412 1.556622 12 C 3.563354 2.419066 3.596580 10.368403 1.549739 13 C 4.629671 3.311497 4.123610 11.727964 1.531760 14 C 3.005465 5.364707 6.864313 10.069063 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148113 4.289137 12.852689 2.570415 17 C 5.439415 3.597750 4.422983 12.081561 2.544528 18 C 1.375641 5.978852 7.786799 6.859393 4.379810 19 C 6.830556 5.038998 4.737024 14.141384 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057990 2.199269 1.323619 12.341990 3.506263 22 C 2.314644 6.420118 7.938148 7.768882 4.752059 23 C 7.359680 5.197158 4.985775 14.380968 4.327050 24 C 2.448461 6.701745 8.668234 5.391895 5.480411 25 C 6.427168 1.323615 1.353480 11.816379 4.038949 26 C 3.734122 7.904374 9.791098 4.832196 6.778504 27 C 2.826803 6.481421 8.616033 4.833160 5.522535 28 C 4.869353 8.763188 10.732005 3.509613 7.872063 29 C 4.210899 7.499247 9.667639 3.510463 6.815531 30 C 5.062683 8.584783 10.678238 2.592191 7.890979 31 C 6.457319 9.717816 11.828601 1.163398 9.206843 32 H 3.327859 4.926118 5.931278 10.929370 2.141607 33 H 2.988708 2.716211 4.209843 9.397890 2.164734 34 H 4.010818 3.298573 3.917844 11.028670 2.202753 35 H 2.762647 5.290666 7.049923 9.266137 2.817750 36 H 4.039089 5.459047 6.746863 11.019578 2.762498 37 H 3.254072 6.374640 7.829189 10.141288 3.496985 38 H 3.749037 1.948287 4.036741 9.602962 1.929582 39 H 5.196859 3.505227 4.760683 11.354461 2.707596 40 H 7.575113 5.862128 5.262879 14.999656 4.724600 41 H 7.517906 5.176184 5.465385 13.819749 4.711254 42 H 6.393842 3.227006 2.153618 12.953683 3.906305 43 H 3.358371 7.254965 8.677315 7.739142 5.765307 44 H 7.140349 2.102550 2.149266 12.004750 4.873283 45 H 4.093166 8.329423 10.067596 5.636276 7.080753 46 H 2.450287 5.710584 7.898938 5.654725 4.728214 47 H 5.836452 9.726270 11.636729 3.489862 8.858521 48 H 4.844868 7.624334 9.842483 3.491386 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802085 2.524083 3.400158 5.990752 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515807 6.979309 5.317811 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582114 4.722029 27 C 5.198003 5.745969 6.965659 5.365460 4.114059 28 C 7.343012 7.795166 9.378954 7.654601 5.969861 29 C 6.559490 7.017143 8.230600 6.631988 5.499620 30 C 7.520443 7.949042 9.357853 7.679193 6.297676 31 C 8.893681 9.271030 10.651391 8.982494 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645037 6.478225 41 H 5.619856 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708383 6.236790 5.562464 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339487 6.861267 8.568465 6.881850 4.849367 46 H 4.542865 5.128348 6.104224 4.615541 3.705919 47 H 8.284969 8.708892 10.371854 8.626561 6.868452 48 H 7.024474 7.442799 8.469454 6.967838 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094501 6.831749 4.141341 4.714048 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595899 4.086199 7.275292 5.192036 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447742 27 C 8.047288 7.457064 2.478026 9.345298 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363066 8.615407 3.758024 10.640935 9.976633 30 C 10.408471 9.852930 4.267242 11.726636 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603007 5.447138 5.719568 34 H 2.910735 4.164712 4.700109 4.191950 5.160255 35 H 4.557898 3.809594 4.073063 5.580077 4.970285 36 H 3.372660 2.980544 5.339608 4.158629 3.833325 37 H 4.559700 4.612159 4.325549 5.527746 5.568755 38 H 3.982590 2.870654 4.855550 5.030651 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593258 7.099262 3.973361 5.092388 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476804 4.611393 7.992615 5.951924 5.145310 45 H 9.243343 9.483321 2.740966 10.615399 10.832423 46 H 7.267107 6.483121 2.664670 8.519200 7.846962 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689694 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848510 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229293 7.992564 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163921 27 C 7.966050 3.767665 9.666356 1.403456 7.754478 28 C 9.991053 4.412899 12.145603 2.424964 9.996023 29 C 9.120073 4.950962 10.888660 2.425607 8.716506 30 C 10.072163 5.213359 12.072665 2.799705 9.795339 31 C 11.306164 6.618453 13.332007 4.228498 10.879413 32 H 4.796134 4.234465 4.852519 5.688891 5.923527 33 H 3.248882 3.772376 6.102532 4.616808 3.889311 34 H 2.646589 4.486129 5.144086 5.965874 4.132300 35 H 6.302706 4.869320 5.724859 4.861527 6.450921 36 H 5.962118 5.803428 4.326550 6.374323 6.414023 37 H 6.875395 4.699028 5.950025 5.372813 7.496381 38 H 3.673158 5.579497 5.078935 5.530394 3.132637 39 H 4.561119 7.205002 3.375561 7.307941 4.113681 40 H 4.628853 8.526017 2.163879 9.961497 5.923752 41 H 5.526697 9.388176 2.146381 9.745326 5.212950 42 H 1.080777 6.913453 4.802093 8.234468 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441355 44 H 3.134277 8.478482 5.777506 8.573184 1.081169 45 H 9.129541 2.740620 11.320888 2.164256 9.571451 46 H 7.305557 4.027153 8.744232 2.147713 6.984440 47 H 10.875706 5.078809 13.146372 3.409895 10.940109 48 H 9.419757 5.892395 11.023351 3.410798 8.786328 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721005 4.889256 6.811796 6.127496 6.989204 34 H 7.010728 6.408486 8.228722 7.720510 8.544552 35 H 6.183983 4.658802 7.121705 5.839215 6.976730 36 H 7.659742 6.338574 8.713615 7.572267 8.678383 37 H 6.511584 5.577216 7.608511 6.821581 7.746670 38 H 6.870219 5.151969 7.714893 6.226488 7.437786 39 H 8.702322 6.877810 9.572995 7.942251 9.238211 40 H 11.146308 10.185178 12.371092 11.508816 12.540437 41 H 11.132321 9.362306 12.046864 10.424758 11.728063 42 H 9.267900 8.513072 10.394507 9.725302 10.605136 43 H 2.929413 4.310476 4.261211 5.311823 5.293568 44 H 9.747153 8.184648 10.470873 9.027889 10.144016 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303215 3.305283 0.000000 34 H 9.906948 2.580051 1.778741 0.000000 35 H 8.216286 3.061735 4.281753 4.724170 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.052999 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033101 2.562090 3.473270 3.482402 39 H 10.377900 4.302693 4.507414 4.623821 3.485576 40 H 13.889914 4.520848 6.126349 4.664965 6.461755 41 H 12.858347 5.800980 6.571343 6.164230 5.526212 42 H 11.887150 4.723768 3.643595 2.545260 6.708986 43 H 6.627851 5.173382 4.588806 5.251776 5.931970 44 H 11.133513 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843944 5.938098 7.036800 6.643068 46 H 4.598775 5.559544 4.387230 5.894418 3.816362 47 H 2.672886 8.958307 7.709238 9.076290 8.137531 48 H 2.673323 8.039367 6.611516 8.245480 6.065129 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662395 2.400289 0.000000 40 H 4.973872 6.189571 6.007236 4.954067 0.000000 41 H 4.497759 6.267658 4.736811 2.502194 4.302630 42 H 6.196086 7.014368 4.497942 5.229190 4.223840 43 H 6.849705 5.676359 6.556612 8.259967 9.370428 44 H 7.089795 8.242460 3.651739 4.471455 6.714672 45 H 7.968646 6.712034 7.407872 9.222112 11.204175 46 H 5.511442 4.978087 4.227700 5.849166 9.409807 47 H 9.698667 8.516825 8.751714 10.635860 13.286643 48 H 7.819821 7.242051 6.308683 7.905744 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418927 4.165960 9.274574 0.000000 45 H 11.589062 9.329969 2.284368 10.237018 0.000000 46 H 8.332396 7.915475 4.775623 7.386193 4.298246 47 H 13.104338 11.234547 4.719092 11.424059 2.460389 48 H 10.350175 10.114521 6.331460 8.976969 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214302338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671429420 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 185. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2808 2468. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000001008 -0.000001508 -0.000001144 2 9 0.000000665 -0.000000952 0.000000864 3 9 -0.000000618 0.000000914 0.000002146 4 8 -0.000000462 0.000000681 0.000000451 5 7 0.000000035 -0.000000356 0.000002158 6 7 0.000000075 -0.000000174 -0.000001202 7 7 0.000000068 0.000000159 0.000002133 8 7 0.000000279 -0.000000478 0.000003615 9 7 -0.000000735 0.000000811 -0.000002664 10 6 -0.000000109 0.000000031 0.000000498 11 6 0.000000017 -0.000000149 -0.000000579 12 6 0.000000453 -0.000000618 0.000000971 13 6 -0.000000245 0.000000286 0.000000865 14 6 -0.000000363 0.000000510 -0.000001117 15 6 0.000000436 -0.000000529 -0.000000975 16 6 0.000000244 -0.000000166 0.000000881 17 6 -0.000000576 0.000001018 0.000001362 18 6 0.000000291 -0.000000672 -0.000001589 19 6 0.000000084 -0.000000035 0.000001558 20 6 -0.000000740 0.000001268 0.000001586 21 6 0.000000633 -0.000000704 0.000002586 22 6 0.000000885 -0.000001425 -0.000001473 23 6 -0.000000457 0.000000702 0.000001779 24 6 0.000000322 -0.000000345 -0.000001745 25 6 -0.000000097 0.000000325 0.000003033 26 6 0.000000425 -0.000000802 -0.000002273 27 6 -0.000000386 0.000000390 -0.000001541 28 6 0.000000202 -0.000000554 -0.000002351 29 6 -0.000000611 0.000000729 -0.000001853 30 6 -0.000000344 0.000000245 -0.000002236 31 6 -0.000000100 0.000000694 -0.000002685 32 1 0.000000404 -0.000000597 -0.000000516 33 1 0.000000485 -0.000000670 0.000000750 34 1 0.000000790 -0.000001102 0.000000880 35 1 -0.000000658 0.000000905 -0.000001108 36 1 -0.000000511 0.000000766 -0.000000780 37 1 -0.000000256 0.000000312 -0.000001781 38 1 -0.000000435 0.000000718 0.000001083 39 1 -0.000000966 0.000001428 0.000001093 40 1 0.000000337 -0.000000446 0.000001594 41 1 -0.000001212 0.000001828 0.000001814 42 1 0.000000929 -0.000001146 0.000002462 43 1 0.000001226 -0.000001876 -0.000001848 44 1 -0.000000365 0.000000711 0.000003517 45 1 0.000000847 -0.000001353 -0.000002546 46 1 -0.000000522 0.000000735 -0.000001150 47 1 0.000000520 -0.000000814 -0.000002920 48 1 -0.000000890 0.000001306 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001211 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 0.000000045 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 63 DE= -4.55D-13 DEPred=-3.57D-12 R= 1.27D-01 Trust test= 1.27D-01 RLast= 2.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00162 0.00267 0.00344 0.00378 0.00594 Eigenvalues --- 0.00735 0.01015 0.01244 0.01443 0.01517 Eigenvalues --- 0.01818 0.01894 0.01923 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02210 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02269 0.02368 Eigenvalues --- 0.02442 0.02486 0.02512 0.02785 0.04043 Eigenvalues --- 0.04864 0.05124 0.05188 0.05576 0.05641 Eigenvalues --- 0.05686 0.05768 0.06078 0.06662 0.06819 Eigenvalues --- 0.07831 0.08051 0.08467 0.09170 0.12663 Eigenvalues --- 0.14100 0.15168 0.15535 0.15949 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16050 0.16093 0.16229 0.16425 0.17150 Eigenvalues --- 0.17414 0.19661 0.20638 0.21680 0.22147 Eigenvalues --- 0.22614 0.22738 0.23181 0.23859 0.23994 Eigenvalues --- 0.24456 0.24667 0.24914 0.24960 0.25001 Eigenvalues --- 0.25248 0.25550 0.25870 0.26593 0.27399 Eigenvalues --- 0.28179 0.28796 0.29823 0.31392 0.32105 Eigenvalues --- 0.32732 0.33627 0.34202 0.34365 0.34445 Eigenvalues --- 0.34452 0.34622 0.34893 0.35176 0.35342 Eigenvalues --- 0.35359 0.35397 0.35463 0.35520 0.35558 Eigenvalues --- 0.35707 0.35896 0.35974 0.36025 0.36380 Eigenvalues --- 0.36966 0.41191 0.41703 0.42333 0.42791 Eigenvalues --- 0.43325 0.44702 0.44788 0.45301 0.46016 Eigenvalues --- 0.46526 0.46577 0.47177 0.47465 0.47605 Eigenvalues --- 0.48920 0.49253 0.49599 0.49921 0.52201 Eigenvalues --- 0.52715 0.53784 0.55159 0.56755 0.60658 Eigenvalues --- 0.63543 0.66551 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.52803020D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62079819D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34439 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 -0.00000 -0.00000 1.94365 D14 -2.26059 0.00000 0.00000 -0.00000 -0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 -0.00000 -0.00000 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00001 0.00001 -0.93114 D31 1.22560 0.00000 0.00000 0.00001 0.00001 1.22561 D32 -3.00741 0.00000 0.00000 0.00001 0.00001 -3.00740 D33 -3.00153 0.00000 0.00000 0.00001 0.00001 -3.00152 D34 -0.84478 0.00000 0.00000 0.00001 0.00001 -0.84477 D35 1.20540 0.00000 0.00000 0.00001 0.00001 1.20541 D36 1.17421 0.00000 0.00000 0.00001 0.00001 1.17422 D37 -2.95222 -0.00000 0.00000 0.00001 0.00001 -2.95222 D38 -0.90204 0.00000 0.00000 0.00001 0.00001 -0.90204 D39 1.23886 0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96516 D47 1.20811 0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88130 D64 -1.24755 0.00000 0.00000 0.00002 0.00002 -1.24754 D65 -2.23667 0.00000 0.00000 0.00002 0.00002 -2.23665 D66 0.91768 0.00000 0.00000 0.00002 0.00002 0.91770 D67 -0.15296 0.00000 0.00000 0.00002 0.00002 -0.15294 D68 3.00139 0.00000 0.00000 0.00002 0.00002 3.00141 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00005 0.00005 -2.96450 D90 0.17930 0.00000 0.00000 0.00005 0.00005 0.17935 D91 0.19231 0.00000 0.00000 0.00006 0.00006 0.19236 D92 -2.94703 0.00000 0.00000 0.00006 0.00006 -2.94697 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.459687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641765 2.626065 2 9 0 -3.561103 -1.002381 1.756609 3 9 0 -6.955660 -0.902757 -1.472346 4 8 0 -0.769956 0.268924 -1.209503 5 7 0 -2.130600 1.985612 0.760042 6 7 0 1.554257 -1.071640 0.258288 7 7 0 -1.849536 2.695006 -0.354511 8 7 0 -3.718457 3.485809 0.630233 9 7 0 8.607257 0.942500 -1.740248 10 6 0 -1.496284 -0.218692 -0.105511 11 6 0 -0.874468 -1.586286 0.302047 12 6 0 -1.374050 0.792763 1.062268 13 6 0 -2.971540 -0.418626 -0.465976 14 6 0 -0.802694 -2.538984 -0.892598 15 6 0 0.487233 -1.411454 0.912908 16 6 0 -3.933903 -0.794974 0.471505 17 6 0 -3.418641 -0.215456 -1.772591 18 6 0 2.653124 -0.967876 1.079332 19 6 0 -5.274817 -0.964038 0.165452 20 6 0 -4.753969 -0.374384 -2.131847 21 6 0 -3.251859 2.459122 1.323176 22 6 0 2.408396 -1.240002 2.402975 23 6 0 -5.662027 -0.746224 -1.150336 24 6 0 3.939738 -0.572673 0.493819 25 6 0 -2.830379 3.583196 -0.386498 26 6 0 5.137022 -0.648928 1.222006 27 6 0 3.977519 -0.103015 -0.828181 28 6 0 6.339015 -0.258859 0.653327 29 6 0 5.174309 0.288230 -1.408351 30 6 0 6.362752 0.213481 -0.667780 31 6 0 7.599845 0.615139 -1.259153 32 1 0 -1.534436 -2.011544 1.065260 33 1 0 -0.322338 1.061070 1.186825 34 1 0 -1.753667 0.384217 1.997434 35 1 0 -0.131606 -2.137495 -1.653273 36 1 0 -1.793630 -2.675207 -1.333724 37 1 0 -0.427026 -3.514992 -0.574544 38 1 0 -0.980841 1.219534 -1.284118 39 1 0 -2.686663 0.069134 -2.520305 40 1 0 -5.989028 -1.252739 0.927858 41 1 0 -5.091605 -0.214731 -3.150107 42 1 0 -3.676738 2.036334 2.222513 43 1 0 3.091390 -1.216007 3.240743 44 1 0 -2.896473 4.326349 -1.168983 45 1 0 5.135856 -1.027460 2.239232 46 1 0 3.050976 -0.047809 -1.389607 47 1 0 7.261736 -0.322089 1.221090 48 1 0 5.196935 0.653486 -2.430140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549468 4.266677 6.301179 0.000000 5 N 4.998523 3.459420 6.050408 2.945756 0.000000 6 N 2.562240 5.330729 8.685753 3.058348 4.814221 7 N 5.872977 4.588787 6.345546 2.789692 1.350728 8 N 7.093382 4.630047 5.844641 4.735676 2.188316 9 N 9.346142 12.809353 15.674219 9.416343 11.074344 10 C 3.816998 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395310 3.813932 12 C 3.594301 2.913392 6.360301 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121682 6.393148 2.825925 4.996651 15 C 1.749683 4.155501 7.832296 2.984765 4.291442 16 C 5.232138 1.354063 3.594606 3.737409 3.326681 17 C 6.231273 3.618673 3.615665 2.750859 3.594159 18 C 2.537152 6.251120 9.942033 4.299525 5.631079 19 C 6.550691 2.338817 2.347631 4.868723 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562309 21 C 5.881802 3.502214 5.730211 4.167886 1.341102 22 C 1.712962 6.009090 10.139891 5.042695 5.805713 23 C 7.502190 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618524 11.076302 5.078465 6.592777 25 C 7.018109 5.114136 6.190378 3.988368 2.087228 26 C 4.704354 8.721703 12.391808 6.453455 7.744194 27 C 4.966227 8.020026 10.981300 4.777265 6.647852 28 C 6.078595 9.989113 13.478927 7.367914 8.762615 29 C 6.285155 9.380302 12.188466 5.947621 7.806711 30 C 6.760329 10.287802 13.389303 7.153465 8.792961 31 C 8.185125 11.673815 14.635990 8.377106 10.031795 32 H 2.798063 2.367224 6.087571 3.310515 4.052879 33 H 3.247207 3.882278 7.411395 2.563249 2.075267 34 H 3.287765 2.290736 6.384074 3.356400 2.058564 35 H 4.398896 4.967617 6.937220 2.528888 5.178810 36 H 4.822853 3.933505 5.459611 3.119495 5.120610 37 H 3.893290 4.644343 7.088926 3.852116 5.911001 38 H 5.147905 4.565159 6.343344 0.976575 2.467268 39 H 6.424918 4.494972 4.501902 2.330640 3.839631 40 H 6.968551 2.577659 2.611100 5.841445 5.040093 41 H 8.343928 5.199874 2.600570 4.761987 5.375716 42 H 5.775828 3.076399 5.748179 4.832375 2.128834 43 H 2.450050 6.819381 11.102006 6.076159 6.608588 44 H 7.961005 6.115242 6.626657 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960819 8.004249 46 H 4.891116 7.384406 10.043433 3.838265 5.966952 47 H 6.783150 10.857413 14.481924 8.412203 9.682667 48 H 7.108833 9.847537 12.289216 6.102592 8.102135 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979269 2.255649 0.000000 9 N 7.602349 10.692804 12.806671 0.000000 10 C 3.188365 2.945577 4.382088 10.300596 0.000000 11 C 2.483039 4.439740 5.824270 10.023414 1.556622 12 C 3.563336 2.419065 3.596580 10.368365 1.549739 13 C 4.629668 3.311499 4.123612 11.727956 1.531760 14 C 3.005471 5.364706 6.864314 10.069082 2.546435 15 C 1.297128 4.891815 6.461494 8.860876 2.528675 16 C 5.499264 4.148114 4.289138 12.852678 2.570415 17 C 5.439415 3.597754 4.422987 12.081561 2.544528 18 C 1.375640 5.978843 7.786786 6.859393 4.379808 19 C 6.830552 5.038999 4.737026 14.141377 3.860864 20 C 6.781786 4.584300 4.858236 13.431674 3.839633 21 C 6.057972 2.199269 1.323619 12.341934 3.506263 22 C 2.314645 6.420125 7.938150 7.768880 4.752063 23 C 7.359679 5.197161 4.985779 14.380968 4.327050 24 C 2.448461 6.701723 8.668208 5.391895 5.480405 25 C 6.427152 1.323615 1.353480 11.816321 4.038950 26 C 3.734118 7.904385 9.791105 4.832196 6.778507 27 C 2.826809 6.481347 8.615955 4.833160 5.522513 28 C 4.869351 8.763186 10.732000 3.509613 7.872062 29 C 4.210903 7.499170 9.667555 3.510464 6.815510 30 C 5.062684 8.584742 10.678190 2.592191 7.890968 31 C 6.457320 9.717769 11.828545 1.163398 9.206831 32 H 3.327860 4.926120 5.931280 10.929372 2.141607 33 H 2.988686 2.716210 4.209842 9.397844 2.164734 34 H 4.010799 3.298573 3.917845 11.028630 2.202753 35 H 2.762652 5.290665 7.049924 9.266156 2.817750 36 H 4.039094 5.459046 6.746866 11.019596 2.762497 37 H 3.254084 6.374640 7.829190 10.141320 3.496985 38 H 3.749029 1.948286 4.036741 9.602938 1.929583 39 H 5.196860 3.505232 4.760688 11.354465 2.707596 40 H 7.575108 5.862128 5.262879 14.999646 4.724600 41 H 7.517908 5.176190 5.465391 13.819758 4.711254 42 H 6.393825 3.227006 2.153618 12.953628 3.906305 43 H 3.358371 7.254973 8.677318 7.739135 5.765311 44 H 7.140335 2.102550 2.149266 12.004689 4.873284 45 H 4.093158 8.329464 10.067638 5.636277 7.080764 46 H 2.450297 5.710471 7.898824 5.654725 4.728179 47 H 5.836448 9.726287 11.636745 3.489862 8.858526 48 H 4.844874 7.624225 9.842365 3.491386 7.138892 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062975 0.000000 15 C 1.502646 2.888815 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834947 4.485679 17 C 3.557543 3.637758 1.395858 3.607818 4.888574 18 C 3.664765 4.395255 5.858881 4.277799 2.217102 19 C 4.446225 4.371111 2.449747 4.857963 5.827528 20 C 4.737411 4.794627 2.440110 4.672666 6.149491 21 C 4.802085 2.524083 3.400159 5.990754 5.397266 22 C 3.912928 4.498503 6.152174 4.781135 2.437327 23 C 5.073050 5.064666 2.795423 5.185897 6.520191 24 C 4.923492 5.515786 6.979305 5.317819 3.577567 25 C 5.569849 3.465015 4.005100 6.469060 6.135269 26 C 6.153290 6.670686 8.285595 6.582103 4.722026 27 C 5.198008 5.745912 6.965646 5.365495 4.114061 28 C 7.343010 7.795160 9.378955 7.654597 5.969859 29 C 6.559495 7.017087 8.230587 6.632021 5.499623 30 C 7.520445 7.949009 9.357847 7.679208 6.297676 31 C 8.893683 9.270994 10.651384 8.982512 7.708060 32 H 1.094942 2.808892 2.635780 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185109 2.616068 34 H 2.744122 1.088832 2.862893 4.219210 3.069570 35 H 2.163088 4.183807 3.525536 1.090954 2.737769 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165300 4.704547 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783052 3.728841 39 H 3.740339 3.883480 2.130570 3.605697 4.904355 40 H 5.163488 5.049769 3.426916 5.645046 6.478222 41 H 5.619855 5.707833 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708384 6.236793 5.562460 43 H 4.949856 5.359204 7.150853 5.830837 3.498379 44 H 6.419632 4.447749 4.797358 7.182833 6.978976 45 H 6.339478 6.861293 8.568471 6.881820 4.849360 46 H 4.542875 5.128265 6.104203 4.615598 3.705925 47 H 8.284965 8.708899 10.371858 8.626548 6.868449 48 H 7.024483 7.442725 8.469436 6.967887 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750253 0.000000 19 C 1.385750 2.785996 7.980440 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094504 6.831735 4.141341 4.714051 22 C 6.644800 7.241505 1.373309 8.007148 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876810 7.707785 1.467784 9.228706 9.083720 25 C 4.595901 4.086204 7.275281 5.192038 4.733802 26 C 9.103090 9.074959 2.508353 10.470052 10.447746 27 C 8.047272 7.457059 2.478026 9.345287 8.832444 28 C 10.288504 10.054790 3.777563 11.645445 11.437868 29 C 9.363050 8.615402 3.758024 10.640924 9.976633 30 C 10.408461 9.852931 4.267242 11.726630 11.228115 31 C 11.747806 11.061670 5.696008 13.049146 12.424068 32 H 2.755000 3.850916 4.315680 3.987150 4.823606 33 H 4.123103 4.469313 3.602992 5.447138 5.719568 34 H 2.910734 4.164713 4.700093 4.191950 5.160256 35 H 4.557906 3.809602 4.073065 5.580087 4.970295 36 H 3.372670 2.980544 5.339610 4.158641 3.833327 37 H 4.559704 4.612159 4.325555 5.527751 5.568756 38 H 3.982591 2.870657 4.855549 5.030653 4.182788 39 H 3.354581 1.084370 6.522737 3.870306 2.149735 40 H 2.154378 3.869789 8.648171 1.083839 3.414479 41 H 3.846171 2.167109 8.856421 3.404109 1.084593 42 H 3.338931 4.593259 7.099246 3.973360 5.092390 43 H 7.563113 8.277386 2.219312 8.917080 9.545821 44 H 5.476806 4.611398 7.992606 5.951927 5.145317 45 H 9.243346 9.483327 2.740964 10.615399 10.832427 46 H 7.267085 6.483110 2.664670 8.519184 7.846957 47 H 11.230664 11.092518 4.655797 12.597286 12.474858 48 H 9.689674 8.684214 4.627762 10.909219 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831849 0.000000 24 C 7.848483 2.536773 9.743062 0.000000 25 C 2.089060 7.647821 5.229298 7.992540 0.000000 26 C 8.946706 3.031412 11.056985 1.403410 9.163932 27 C 7.965978 3.767660 9.666351 1.403456 7.754400 28 C 9.991046 4.412899 12.145605 2.424964 9.996020 29 C 9.119996 4.950957 10.888656 2.425606 8.716422 30 C 10.072118 5.213357 12.072664 2.799705 9.795293 31 C 11.306113 6.618450 13.332006 4.228497 10.879360 32 H 4.796136 4.234464 4.852515 5.688891 5.923528 33 H 3.248882 3.772381 6.102533 4.616781 3.889310 34 H 2.646589 4.486125 5.144086 5.965850 4.132301 35 H 6.302707 4.869317 5.724869 4.861534 6.450922 36 H 5.962122 5.803426 4.326558 6.374329 6.414024 37 H 6.875396 4.699024 5.950029 5.372827 7.496382 38 H 3.673157 5.579507 5.078937 5.530385 3.132637 39 H 4.561122 7.205009 3.375561 7.307944 4.113687 40 H 4.628853 8.526010 2.163880 9.961489 5.923753 41 H 5.526700 9.388180 2.146381 9.745331 5.212958 42 H 1.080777 6.913451 4.802094 8.234441 3.148975 43 H 7.577629 1.081162 9.804314 2.946043 8.441362 44 H 3.134277 8.478489 5.777511 8.573162 1.081169 45 H 9.129578 2.740626 11.320890 2.164255 9.571496 46 H 7.305452 4.027147 8.744223 2.147713 6.984323 47 H 10.875718 5.078812 13.146375 3.409895 10.940127 48 H 9.419651 5.892389 11.023345 3.410798 8.786208 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810994 6.132638 8.076684 7.510990 8.385687 33 H 5.721009 4.889184 6.811789 6.127426 6.989163 34 H 7.010726 6.408431 8.228711 7.720456 8.544518 35 H 6.183971 4.658840 7.121700 5.839252 6.976746 36 H 7.659732 6.338604 8.713611 7.572298 8.678397 37 H 6.511570 5.577270 7.608507 6.821634 7.746696 38 H 6.870229 5.151927 7.714897 6.226446 7.437767 39 H 8.702330 6.877808 9.573003 7.942249 9.238215 40 H 11.146304 10.185165 12.371087 11.508803 12.540428 41 H 11.132327 9.362309 12.046872 10.424762 11.728070 42 H 9.267902 8.513002 10.394497 9.725229 10.605091 43 H 2.929417 4.310467 4.261211 5.311813 5.293562 44 H 9.747166 8.184569 10.470873 9.027802 10.143970 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784552 0.000000 33 H 8.303171 3.305286 0.000000 34 H 9.906911 2.580054 1.778741 0.000000 35 H 8.216305 3.061734 4.281747 4.724169 0.000000 36 H 9.953357 2.502550 4.741059 4.523084 1.775829 37 H 9.053029 2.485090 4.904460 4.855809 1.774381 38 H 8.601982 4.033102 2.562088 3.473269 3.482401 39 H 10.377904 4.302688 4.507414 4.623821 3.485581 40 H 13.889905 4.520846 6.126348 4.664964 6.461766 41 H 12.858355 5.800975 6.571344 6.164231 5.526221 42 H 11.887099 4.723771 3.643595 2.545261 6.708988 43 H 6.627845 5.173381 4.588813 5.251773 5.931967 44 H 11.133459 6.856812 4.778917 5.183879 7.047006 45 H 4.583456 6.843934 5.938132 7.036820 6.643037 46 H 4.598775 5.559553 4.387125 5.894343 3.816429 47 H 2.672886 8.958303 7.709247 9.076292 8.137516 48 H 2.673323 8.039376 6.611425 8.245410 6.065183 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819330 0.000000 39 H 3.120399 4.662393 2.400294 0.000000 40 H 4.973885 6.189577 6.007238 4.954067 0.000000 41 H 4.497758 6.267658 4.736815 2.502194 4.302630 42 H 6.196091 7.014370 4.497942 5.229191 4.223838 43 H 6.849703 5.676355 6.556622 8.259973 9.370420 44 H 7.089795 8.242460 3.651739 4.471461 6.714674 45 H 7.968618 6.711991 7.407899 9.222122 11.204173 46 H 5.511492 4.978171 4.227627 5.849158 9.409790 47 H 9.698654 8.516807 8.751728 10.635870 13.286641 48 H 7.819867 7.242126 6.308621 7.905740 11.833664 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431056 7.577736 0.000000 44 H 5.418936 4.165960 9.274583 0.000000 45 H 11.589067 9.330002 2.284385 10.237066 0.000000 46 H 8.332397 7.915377 4.775611 7.386073 4.298246 47 H 13.104348 11.234555 4.719096 11.424081 2.460391 48 H 10.350179 10.114422 6.331448 8.976842 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628940 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219677065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676804057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000954 -0.000001498 -0.000001265 2 9 0.000000689 -0.000000954 0.000000785 3 9 -0.000000430 0.000000927 0.000002188 4 8 -0.000000348 0.000000652 0.000000533 5 7 0.000000777 -0.000000563 0.000001624 6 7 0.000000138 -0.000000166 -0.000001072 7 7 -0.000000350 0.000000332 0.000002434 8 7 0.000000268 -0.000000028 0.000003103 9 7 -0.000000549 0.000000857 -0.000002757 10 6 0.000000056 0.000000147 0.000000455 11 6 0.000000205 -0.000000155 -0.000000509 12 6 0.000000404 -0.000000581 0.000001023 13 6 -0.000000031 0.000000317 0.000001017 14 6 -0.000000353 0.000000481 -0.000001083 15 6 0.000000172 -0.000000556 -0.000000903 16 6 0.000000027 -0.000000298 0.000001341 17 6 -0.000000809 0.000001053 0.000000931 18 6 0.000000601 -0.000000665 -0.000001450 19 6 0.000000024 -0.000000026 0.000001388 20 6 -0.000000918 0.000001233 0.000001659 21 6 0.000000475 -0.000000672 0.000002648 22 6 0.000000930 -0.000001350 -0.000001793 23 6 -0.000000441 0.000000726 0.000001708 24 6 0.000000000 -0.000000355 -0.000001842 25 6 -0.000000015 0.000000073 0.000003199 26 6 0.000000465 -0.000000734 -0.000002336 27 6 -0.000000179 0.000000373 -0.000001511 28 6 0.000000309 -0.000000399 -0.000002661 29 6 -0.000000494 0.000000652 -0.000001715 30 6 -0.000000191 0.000000282 -0.000002292 31 6 -0.000000756 0.000000484 -0.000002355 32 1 0.000000351 -0.000000586 -0.000000509 33 1 0.000000469 -0.000000708 0.000000737 34 1 0.000000747 -0.000001126 0.000000944 35 1 -0.000000639 0.000000924 -0.000001148 36 1 -0.000000571 0.000000752 -0.000000821 37 1 -0.000000264 0.000000313 -0.000001796 38 1 -0.000000536 0.000000731 0.000001079 39 1 -0.000000918 0.000001470 0.000001053 40 1 0.000000355 -0.000000447 0.000001591 41 1 -0.000001147 0.000001833 0.000001872 42 1 0.000000807 -0.000001319 0.000002755 43 1 0.000001206 -0.000001893 -0.000001801 44 1 -0.000000385 0.000000643 0.000003629 45 1 0.000000870 -0.000001332 -0.000002437 46 1 -0.000000495 0.000000708 -0.000001177 47 1 0.000000426 -0.000000797 -0.000002897 48 1 -0.000000903 0.000001246 -0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003629 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000065 Search for a local minimum. Step number 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 64 DE= 1.55D-11 DEPred=-1.46D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00149 0.00242 0.00355 0.00372 0.00606 Eigenvalues --- 0.00730 0.01019 0.01292 0.01450 0.01517 Eigenvalues --- 0.01814 0.01896 0.01927 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02210 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02260 0.02268 0.02375 Eigenvalues --- 0.02446 0.02486 0.02513 0.02788 0.04043 Eigenvalues --- 0.04863 0.05104 0.05197 0.05604 0.05641 Eigenvalues --- 0.05686 0.05772 0.06108 0.06675 0.06815 Eigenvalues --- 0.07856 0.08060 0.08475 0.09168 0.12666 Eigenvalues --- 0.14276 0.15210 0.15511 0.15952 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16046 0.16090 0.16232 0.16426 0.17126 Eigenvalues --- 0.17456 0.19639 0.20612 0.21756 0.22145 Eigenvalues --- 0.22631 0.22747 0.23177 0.23891 0.24022 Eigenvalues --- 0.24477 0.24652 0.24912 0.24964 0.25006 Eigenvalues --- 0.25246 0.25559 0.25876 0.26593 0.27405 Eigenvalues --- 0.28178 0.28805 0.29833 0.31391 0.32171 Eigenvalues --- 0.32731 0.33676 0.34201 0.34411 0.34450 Eigenvalues --- 0.34469 0.34622 0.34890 0.35203 0.35342 Eigenvalues --- 0.35363 0.35412 0.35474 0.35528 0.35562 Eigenvalues --- 0.35735 0.35901 0.35974 0.36098 0.36356 Eigenvalues --- 0.37029 0.41108 0.41649 0.42314 0.42822 Eigenvalues --- 0.43314 0.44760 0.44838 0.45321 0.46164 Eigenvalues --- 0.46531 0.46590 0.47235 0.47461 0.47678 Eigenvalues --- 0.48934 0.49279 0.49591 0.49855 0.52255 Eigenvalues --- 0.52639 0.53817 0.55157 0.56741 0.60673 Eigenvalues --- 0.63547 0.66617 1.26277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-5.66762004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39641 0.60359 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 -0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 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2.10816 A73 2.07322 0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 -0.00000 -0.00000 0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.12581 -0.00000 0.00000 -0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 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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=-2.189977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626065 2 9 0 -3.561106 -1.002395 1.756602 3 9 0 -6.955655 -0.902759 -1.472361 4 8 0 -0.769954 0.268939 -1.209493 5 7 0 -2.130610 1.985610 0.760057 6 7 0 1.554260 -1.071638 0.258287 7 7 0 -1.849547 2.695012 -0.354491 8 7 0 -3.718472 3.485802 0.630253 9 7 0 8.607264 0.942470 -1.740261 10 6 0 -1.496285 -0.218686 -0.105507 11 6 0 -0.874466 -1.586281 0.302044 12 6 0 -1.374057 0.792762 1.062278 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802690 -2.538973 -0.892605 15 6 0 0.487234 -1.411448 0.912906 16 6 0 -3.933903 -0.794979 0.471499 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967871 1.079331 19 6 0 -5.274816 -0.964046 0.165441 20 6 0 -4.753963 -0.374374 -2.131853 21 6 0 -3.251872 2.459114 1.323192 22 6 0 2.408396 -1.239993 2.402975 23 6 0 -5.662023 -0.746224 -1.150347 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830393 3.583198 -0.386476 26 6 0 5.137019 -0.648891 1.222017 27 6 0 3.977529 -0.103059 -0.828199 28 6 0 6.339014 -0.258829 0.653335 29 6 0 5.174320 0.288179 -1.408371 30 6 0 6.362758 0.213467 -0.667787 31 6 0 7.599852 0.615116 -1.259163 32 1 0 -1.534433 -2.011544 1.065255 33 1 0 -0.322347 1.061072 1.186841 34 1 0 -1.753676 0.384209 1.997441 35 1 0 -0.131603 -2.137478 -1.653278 36 1 0 -1.793625 -2.675197 -1.333732 37 1 0 -0.427019 -3.514982 -0.574557 38 1 0 -0.980844 1.219548 -1.284104 39 1 0 -2.686658 0.069153 -2.520302 40 1 0 -5.989028 -1.252754 0.927842 41 1 0 -5.091597 -0.214715 -3.150113 42 1 0 -3.676752 2.036319 2.222525 43 1 0 3.091389 -1.215999 3.240744 44 1 0 -2.896487 4.326355 -1.168957 45 1 0 5.135850 -1.027385 2.239257 46 1 0 3.050990 -0.047880 -1.389634 47 1 0 7.261730 -0.322029 1.221109 48 1 0 5.196951 0.653400 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998515 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814230 7 N 5.872968 4.588787 6.345544 2.789692 1.350728 8 N 7.093374 4.630047 5.844639 4.735677 2.188316 9 N 9.346143 12.809363 15.674217 9.416347 11.074371 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121678 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326681 17 C 6.231271 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251125 9.942034 4.299522 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881795 3.502215 5.730210 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805711 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618530 11.076302 5.078465 6.592789 25 C 7.018100 5.114136 6.190375 3.988368 2.087228 26 C 4.704354 8.721704 12.391807 6.453448 7.744188 27 C 4.966228 8.020038 10.981301 4.777276 6.647892 28 C 6.078595 9.989117 13.478926 7.367909 8.762616 29 C 6.285156 9.380314 12.188466 5.947631 7.806751 30 C 6.760331 10.287811 13.389302 7.153468 8.792982 31 C 8.185126 11.673824 14.635989 8.377109 10.031820 32 H 2.798064 2.367223 6.087573 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563248 2.075267 34 H 3.287759 2.290737 6.384073 3.356400 2.058564 35 H 4.398899 4.967613 6.937214 2.528889 5.178811 36 H 4.822856 3.933499 5.459607 3.119499 5.120609 37 H 3.893297 4.644340 7.088924 3.852117 5.911001 38 H 5.147897 4.565159 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839630 40 H 6.968554 2.577659 2.611100 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775822 3.076401 5.748180 4.832376 2.128835 43 H 2.450049 6.819384 11.102008 6.076152 6.608585 44 H 7.960996 6.115242 6.626653 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960808 8.004225 46 H 4.891118 7.384423 10.043436 3.838286 5.967013 47 H 6.783150 10.857413 14.481922 8.412195 9.682656 48 H 7.108835 9.847553 12.289218 6.102608 8.102192 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692832 12.806703 0.000000 10 C 3.188369 2.945577 4.382088 10.300602 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563345 2.419066 3.596580 10.368385 1.549739 13 C 4.629670 3.311497 4.123611 11.727960 1.531760 14 C 3.005468 5.364706 6.864314 10.069072 2.546435 15 C 1.297128 4.891815 6.461495 8.860876 2.528675 16 C 5.499267 4.148113 4.289138 12.852684 2.570415 17 C 5.439415 3.597751 4.422985 12.081561 2.544528 18 C 1.375640 5.978847 7.786792 6.859393 4.379809 19 C 6.830554 5.038998 4.737025 14.141381 3.860864 20 C 6.781786 4.584297 4.858233 13.431673 3.839634 21 C 6.057981 2.199269 1.323619 12.341964 3.506263 22 C 2.314645 6.420121 7.938148 7.768881 4.752061 23 C 7.359679 5.197159 4.985777 14.380968 4.327050 24 C 2.448461 6.701734 8.668222 5.391895 5.480408 25 C 6.427161 1.323615 1.353480 11.816352 4.038949 26 C 3.734121 7.904377 9.791098 4.832196 6.778504 27 C 2.826805 6.481390 8.615999 4.833160 5.522526 28 C 4.869352 8.763185 10.732000 3.509613 7.872062 29 C 4.210901 7.499214 9.667602 3.510464 6.815522 30 C 5.062683 8.584764 10.678215 2.592191 7.890974 31 C 6.457320 9.717795 11.828575 1.163398 9.206837 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988698 2.716211 4.209843 9.397869 2.164734 34 H 4.010809 3.298573 3.917844 11.028652 2.202753 35 H 2.762649 5.290665 7.049924 9.266145 2.817750 36 H 4.039092 5.459046 6.746865 11.019586 2.762498 37 H 3.254078 6.374640 7.829189 10.141303 3.496985 38 H 3.749033 1.948286 4.036741 9.602951 1.929582 39 H 5.196860 3.505228 4.760686 11.354463 2.707596 40 H 7.575110 5.862127 5.262879 14.999651 4.724600 41 H 7.517907 5.176186 5.465388 13.819753 4.711254 42 H 6.393834 3.227006 2.153618 12.953657 3.906305 43 H 3.358371 7.254969 8.677316 7.739139 5.765308 44 H 7.140343 2.102550 2.149266 12.004722 4.873283 45 H 4.093163 8.329438 10.067610 5.636277 7.080757 46 H 2.450290 5.710537 7.898891 5.654725 4.728199 47 H 5.836450 9.726274 11.636732 3.489862 8.858522 48 H 4.844870 7.624288 9.842433 3.491386 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485681 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395261 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397268 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185894 6.520192 24 C 4.923491 5.515797 6.979307 5.317814 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153292 6.670682 8.285594 6.582111 4.722028 27 C 5.198005 5.745944 6.965653 5.365475 4.114060 28 C 7.343012 7.795161 9.378954 7.654601 5.969860 29 C 6.559492 7.017119 8.230594 6.632002 5.499621 30 C 7.520444 7.949026 9.357850 7.679200 6.297676 31 C 8.893682 9.271013 10.651388 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069573 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165300 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783053 3.728840 39 H 3.740340 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707833 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708384 6.236792 5.562462 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447750 4.797356 7.182833 6.978976 45 H 6.339483 6.861276 8.568467 6.881839 4.849364 46 H 4.542869 5.128313 6.104215 4.615564 3.705921 47 H 8.284968 8.708892 10.371855 8.626557 6.868451 48 H 7.024477 7.442767 8.469446 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094503 6.831742 4.141342 4.714049 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083720 25 C 4.595899 4.086201 7.275287 5.192036 4.733798 26 C 9.103090 9.074955 2.508353 10.470052 10.447743 27 C 8.047281 7.457063 2.478026 9.345293 8.832445 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363059 8.615405 3.758024 10.640930 9.976633 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747811 11.061670 5.696008 13.049150 12.424067 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910734 4.164712 4.700101 4.191949 5.160256 35 H 4.557902 3.809598 4.073064 5.580082 4.970290 36 H 3.372665 2.980544 5.339609 4.158635 3.833326 37 H 4.559702 4.612159 4.325553 5.527748 5.568756 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593259 7.099254 3.973361 5.092390 43 H 7.563115 8.277384 2.219312 8.917082 9.545820 44 H 5.476804 4.611394 7.992611 5.951924 5.145312 45 H 9.243343 9.483323 2.740965 10.615398 10.832425 46 H 7.267097 6.483117 2.664670 8.519193 7.846960 47 H 11.230663 11.092513 4.655797 12.597285 12.474854 48 H 9.689685 8.684219 4.627762 10.909227 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711837 8.831849 0.000000 24 C 7.848497 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229294 7.992552 0.000000 26 C 8.946700 3.031411 11.056984 1.403410 9.163923 27 C 7.966019 3.767663 9.666354 1.403456 7.754445 28 C 9.991047 4.412899 12.145604 2.424964 9.996019 29 C 9.120039 4.950960 10.888659 2.425607 8.716470 30 C 10.072142 5.213358 12.072664 2.799705 9.795318 31 C 11.306140 6.618452 13.332007 4.228498 10.879389 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772378 6.102533 4.616795 3.889311 34 H 2.646589 4.486127 5.144086 5.965862 4.132300 35 H 6.302707 4.869319 5.724864 4.861530 6.450922 36 H 5.962120 5.803428 4.326554 6.374326 6.414023 37 H 6.875396 4.699026 5.950027 5.372820 7.496382 38 H 3.673158 5.579502 5.078936 5.530390 3.132637 39 H 4.561121 7.205005 3.375561 7.307943 4.113683 40 H 4.628853 8.526013 2.163879 9.961493 5.923752 41 H 5.526699 9.388178 2.146381 9.745329 5.212953 42 H 1.080777 6.913451 4.802095 8.234454 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441358 44 H 3.134277 8.478485 5.777507 8.573173 1.081169 45 H 9.129553 2.740622 11.320888 2.164255 9.571467 46 H 7.305513 4.027151 8.744228 2.147713 6.984391 47 H 10.875707 5.078810 13.146373 3.409895 10.940113 48 H 9.419712 5.892393 11.023349 3.410798 8.786277 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721004 4.889225 6.811790 6.127465 6.989185 34 H 7.010725 6.408462 8.228715 7.720486 8.544536 35 H 6.183979 4.658818 7.121704 5.839230 6.976737 36 H 7.659739 6.338586 8.713615 7.572280 8.678389 37 H 6.511580 5.577239 7.608511 6.821603 7.746682 38 H 6.870222 5.151951 7.714893 6.226470 7.437777 39 H 8.702326 6.877810 9.572999 7.942251 9.238213 40 H 11.146305 10.185172 12.371089 11.508810 12.540433 41 H 11.132324 9.362308 12.046868 10.424760 11.728066 42 H 9.267898 8.513041 10.394499 9.725270 10.605114 43 H 2.929415 4.310472 4.261211 5.311819 5.293566 44 H 9.747156 8.184615 10.470871 9.027852 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303195 3.305285 0.000000 34 H 9.906931 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281750 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053013 2.485090 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562089 3.473269 3.482402 39 H 10.377902 4.302691 4.507414 4.623821 3.485579 40 H 13.889910 4.520847 6.126349 4.664964 6.461760 41 H 12.858351 5.800978 6.571343 6.164230 5.526217 42 H 11.887126 4.723770 3.643595 2.545260 6.708988 43 H 6.627849 5.173381 4.588808 5.251774 5.931969 44 H 11.133488 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938109 7.036806 6.643056 46 H 4.598775 5.559547 4.387186 5.894387 3.816389 47 H 2.672886 8.958305 7.709239 9.076288 8.137526 48 H 2.673324 8.039371 6.611477 8.245450 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120403 4.662394 2.400291 0.000000 40 H 4.973879 6.189574 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502194 4.302630 42 H 6.196089 7.014369 4.497942 5.229191 4.223841 43 H 6.849704 5.676357 6.556617 8.259970 9.370424 44 H 7.089794 8.242460 3.651739 4.471457 6.714672 45 H 7.968635 6.712018 7.407882 9.222117 11.204173 46 H 5.511462 4.978121 4.227670 5.849164 9.409800 47 H 9.698663 8.516820 8.751718 10.635864 13.286641 48 H 7.819840 7.242082 6.308657 7.905743 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431054 7.577736 0.000000 44 H 5.418930 4.165960 9.274579 0.000000 45 H 11.589064 9.329979 2.284375 10.237035 0.000000 46 H 8.332397 7.915434 4.775619 7.386143 4.298246 47 H 13.104342 11.234546 4.719094 11.424065 2.460390 48 H 10.350177 10.114478 6.331456 8.976915 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217022371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674149418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3371 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000986 -0.000001497 -0.000001185 2 9 0.000000639 -0.000000935 0.000000744 3 9 -0.000000626 0.000000907 0.000002139 4 8 -0.000000440 0.000000692 0.000000480 5 7 0.000000343 -0.000000405 0.000001944 6 7 0.000000104 -0.000000178 -0.000001164 7 7 -0.000000150 0.000000167 0.000002329 8 7 0.000000286 -0.000000265 0.000003347 9 7 -0.000000554 0.000000865 -0.000002748 10 6 -0.000000098 0.000000066 0.000000472 11 6 0.000000096 -0.000000172 -0.000000533 12 6 0.000000400 -0.000000547 0.000001000 13 6 -0.000000248 0.000000269 0.000000907 14 6 -0.000000375 0.000000500 -0.000001091 15 6 0.000000322 -0.000000543 -0.000000951 16 6 0.000000277 -0.000000209 0.000001074 17 6 -0.000000597 0.000001020 0.000001294 18 6 0.000000392 -0.000000668 -0.000001486 19 6 0.000000096 -0.000000036 0.000001538 20 6 -0.000000780 0.000001268 0.000001571 21 6 0.000000648 -0.000000780 0.000002623 22 6 0.000000910 -0.000001403 -0.000001612 23 6 -0.000000425 0.000000719 0.000001768 24 6 0.000000147 -0.000000354 -0.000001803 25 6 -0.000000075 0.000000275 0.000003096 26 6 0.000000577 -0.000000764 -0.000002292 27 6 -0.000000242 0.000000432 -0.000001612 28 6 0.000000287 -0.000000393 -0.000002771 29 6 -0.000000322 0.000000701 -0.000001660 30 6 -0.000000115 0.000000301 -0.000002305 31 6 -0.000000895 0.000000439 -0.000002307 32 1 0.000000397 -0.000000589 -0.000000528 33 1 0.000000477 -0.000000681 0.000000746 34 1 0.000000783 -0.000001102 0.000000895 35 1 -0.000000645 0.000000918 -0.000001130 36 1 -0.000000531 0.000000760 -0.000000799 37 1 -0.000000256 0.000000307 -0.000001790 38 1 -0.000000458 0.000000707 0.000001070 39 1 -0.000000958 0.000001439 0.000001075 40 1 0.000000328 -0.000000448 0.000001596 41 1 -0.000001196 0.000001829 0.000001829 42 1 0.000000875 -0.000001211 0.000002579 43 1 0.000001222 -0.000001885 -0.000001826 44 1 -0.000000376 0.000000683 0.000003565 45 1 0.000000836 -0.000001376 -0.000002481 46 1 -0.000000538 0.000000733 -0.000001153 47 1 0.000000408 -0.000000832 -0.000002918 48 1 -0.000000934 0.000001273 -0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000042 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 65 DE= -6.82D-12 DEPred=-2.19D-11 R= 3.11D-01 Trust test= 3.11D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00170 0.00267 0.00345 0.00380 0.00595 Eigenvalues --- 0.00738 0.01014 0.01231 0.01442 0.01517 Eigenvalues --- 0.01817 0.01896 0.01924 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02210 0.02217 0.02223 Eigenvalues --- 0.02244 0.02253 0.02261 0.02268 0.02373 Eigenvalues --- 0.02443 0.02485 0.02511 0.02786 0.04041 Eigenvalues --- 0.04862 0.05119 0.05187 0.05573 0.05642 Eigenvalues --- 0.05686 0.05769 0.06072 0.06660 0.06824 Eigenvalues --- 0.07831 0.08049 0.08465 0.09169 0.12660 Eigenvalues --- 0.14114 0.15145 0.15530 0.15950 0.15992 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16009 Eigenvalues --- 0.16050 0.16088 0.16225 0.16429 0.17140 Eigenvalues --- 0.17405 0.19699 0.20630 0.21645 0.22142 Eigenvalues --- 0.22601 0.22737 0.23187 0.23873 0.23994 Eigenvalues --- 0.24463 0.24657 0.24914 0.24970 0.25010 Eigenvalues --- 0.25238 0.25564 0.25869 0.26576 0.27391 Eigenvalues --- 0.28203 0.28803 0.29814 0.31398 0.32076 Eigenvalues --- 0.32727 0.33606 0.34197 0.34369 0.34445 Eigenvalues --- 0.34453 0.34620 0.34892 0.35169 0.35341 Eigenvalues --- 0.35365 0.35411 0.35464 0.35517 0.35558 Eigenvalues --- 0.35725 0.35899 0.35977 0.36033 0.36349 Eigenvalues --- 0.36951 0.40954 0.41627 0.42322 0.42786 Eigenvalues --- 0.43532 0.44721 0.44788 0.45314 0.46027 Eigenvalues --- 0.46530 0.46557 0.47196 0.47463 0.47622 Eigenvalues --- 0.48902 0.49225 0.49602 0.49930 0.52239 Eigenvalues --- 0.52691 0.53780 0.55184 0.56751 0.60638 Eigenvalues --- 0.63504 0.66536 1.26231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.85082242D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70430021D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66185 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 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=-8.308756D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641763 2.626067 2 9 0 -3.561103 -1.002380 1.756609 3 9 0 -6.955659 -0.902761 -1.472347 4 8 0 -0.769955 0.268925 -1.209501 5 7 0 -2.130601 1.985613 0.760041 6 7 0 1.554257 -1.071639 0.258290 7 7 0 -1.849537 2.695007 -0.354512 8 7 0 -3.718459 3.485809 0.630228 9 7 0 8.607256 0.942499 -1.740249 10 6 0 -1.496284 -0.218691 -0.105510 11 6 0 -0.874468 -1.586284 0.302049 12 6 0 -1.374051 0.792765 1.062268 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802694 -2.538984 -0.892595 15 6 0 0.487233 -1.411452 0.912910 16 6 0 -3.933903 -0.794974 0.471506 17 6 0 -3.418640 -0.215458 -1.772591 18 6 0 2.653124 -0.967876 1.079333 19 6 0 -5.274816 -0.964039 0.165451 20 6 0 -4.753967 -0.374386 -2.131848 21 6 0 -3.251861 2.459123 1.323173 22 6 0 2.408397 -1.240001 2.402976 23 6 0 -5.662026 -0.746226 -1.150337 24 6 0 3.939739 -0.572673 0.493819 25 6 0 -2.830380 3.583196 -0.386501 26 6 0 5.137024 -0.648937 1.222003 27 6 0 3.977518 -0.103007 -0.828178 28 6 0 6.339017 -0.258869 0.653323 29 6 0 5.174307 0.288239 -1.408348 30 6 0 6.362752 0.213481 -0.667780 31 6 0 7.599845 0.615138 -1.259153 32 1 0 -1.534436 -2.011542 1.065263 33 1 0 -0.322339 1.061072 1.186827 34 1 0 -1.753669 0.384219 1.997434 35 1 0 -0.131606 -2.137495 -1.653270 36 1 0 -1.793629 -2.675208 -1.333721 37 1 0 -0.427026 -3.514992 -0.574541 38 1 0 -0.980841 1.219534 -1.284117 39 1 0 -2.686662 0.069133 -2.520305 40 1 0 -5.989028 -1.252740 0.927857 41 1 0 -5.091603 -0.214734 -3.150108 42 1 0 -3.676741 2.036336 2.222510 43 1 0 3.091392 -1.216007 3.240744 44 1 0 -2.896473 4.326348 -1.168987 45 1 0 5.135860 -1.027477 2.239226 46 1 0 3.050973 -0.047793 -1.389601 47 1 0 7.261739 -0.322106 1.221083 48 1 0 5.196932 0.653501 -2.430134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549468 4.266677 6.301179 0.000000 5 N 4.998525 3.459421 6.050409 2.945755 0.000000 6 N 2.562240 5.330729 8.685753 3.058347 4.814221 7 N 5.872978 4.588787 6.345547 2.789691 1.350728 8 N 7.093384 4.630047 5.844641 4.735675 2.188316 9 N 9.346141 12.809353 15.674217 9.416341 11.074345 10 C 3.816998 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395310 3.813932 12 C 3.594303 2.913392 6.360301 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826776 14 C 3.952526 4.121681 6.393146 2.825925 4.996651 15 C 1.749683 4.155501 7.832295 2.984764 4.291442 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231274 3.618673 3.615665 2.750859 3.594159 18 C 2.537152 6.251121 9.942033 4.299524 5.631081 19 C 6.550692 2.338817 2.347631 4.868723 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562310 21 C 5.881805 3.502214 5.730211 4.167885 1.341102 22 C 1.712962 6.009092 10.139892 5.042695 5.805715 23 C 7.502191 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618524 11.076301 5.078465 6.592778 25 C 7.018111 5.114136 6.190379 3.988367 2.087228 26 C 4.704354 8.721705 12.391809 6.453455 7.744200 27 C 4.966226 8.020025 10.981298 4.777263 6.647849 28 C 6.078595 9.989116 13.478927 7.367915 8.762621 29 C 6.285154 9.380301 12.188464 5.947619 7.806707 30 C 6.760329 10.287803 13.389302 7.153464 8.792962 31 C 8.185124 11.673814 14.635988 8.377104 10.031796 32 H 2.798063 2.367224 6.087571 3.310515 4.052879 33 H 3.247208 3.882278 7.411395 2.563249 2.075267 34 H 3.287767 2.290736 6.384074 3.356400 2.058564 35 H 4.398896 4.967616 6.937219 2.528888 5.178810 36 H 4.822853 3.933504 5.459609 3.119496 5.120610 37 H 3.893289 4.644342 7.088925 3.852116 5.911001 38 H 5.147905 4.565159 6.343344 0.976575 2.467268 39 H 6.424918 4.494972 4.501902 2.330641 3.839631 40 H 6.968552 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375717 42 H 5.775831 3.076399 5.748178 4.832375 2.128835 43 H 2.450050 6.819383 11.102008 6.076159 6.608590 44 H 7.961007 6.115242 6.626658 4.581092 3.128377 45 H 4.437415 8.710380 12.648959 6.960821 8.004259 46 H 4.891115 7.384404 10.043431 3.838260 5.966943 47 H 6.783150 10.857416 14.481924 8.412204 9.682674 48 H 7.108833 9.847535 12.289214 6.102589 8.102129 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979269 2.255649 0.000000 9 N 7.602348 10.692804 12.806671 0.000000 10 C 3.188365 2.945577 4.382087 10.300595 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563337 2.419065 3.596580 10.368366 1.549739 13 C 4.629667 3.311499 4.123611 11.727955 1.531760 14 C 3.005471 5.364706 6.864314 10.069081 2.546435 15 C 1.297128 4.891815 6.461494 8.860875 2.528675 16 C 5.499264 4.148114 4.289138 12.852678 2.570415 17 C 5.439414 3.597754 4.422986 12.081559 2.544528 18 C 1.375640 5.978844 7.786788 6.859392 4.379808 19 C 6.830552 5.039000 4.737026 14.141376 3.860864 20 C 6.781786 4.584301 4.858235 13.431672 3.839634 21 C 6.057973 2.199269 1.323619 12.341935 3.506262 22 C 2.314645 6.420127 7.938153 7.768878 4.752064 23 C 7.359678 5.197162 4.985778 14.380966 4.327050 24 C 2.448461 6.701724 8.668210 5.391894 5.480405 25 C 6.427152 1.323615 1.353480 11.816321 4.038949 26 C 3.734118 7.904390 9.791113 4.832195 6.778508 27 C 2.826809 6.481343 8.615950 4.833159 5.522512 28 C 4.869350 8.763191 10.732006 3.509612 7.872064 29 C 4.210904 7.499166 9.667551 3.510463 6.815508 30 C 5.062683 8.584742 10.678191 2.592191 7.890968 31 C 6.457319 9.717769 11.828546 1.163398 9.206830 32 H 3.327860 4.926120 5.931280 10.929372 2.141607 33 H 2.988687 2.716211 4.209843 9.397846 2.164734 34 H 4.010801 3.298573 3.917845 11.028632 2.202753 35 H 2.762652 5.290665 7.049924 9.266155 2.817750 36 H 4.039094 5.459046 6.746865 11.019595 2.762497 37 H 3.254084 6.374640 7.829189 10.141319 3.496985 38 H 3.749029 1.948286 4.036740 9.602937 1.929583 39 H 5.196859 3.505232 4.760687 11.354463 2.707596 40 H 7.575108 5.862129 5.262880 14.999645 4.724600 41 H 7.517907 5.176191 5.465390 13.819755 4.711254 42 H 6.393826 3.227006 2.153618 12.953630 3.906304 43 H 3.358371 7.254975 8.677322 7.739133 5.765312 44 H 7.140334 2.102550 2.149266 12.004689 4.873283 45 H 4.093157 8.329473 10.067650 5.636277 7.080767 46 H 2.450298 5.710460 7.898814 5.654725 4.728176 47 H 5.836447 9.726295 11.636755 3.489861 8.858528 48 H 4.844875 7.624216 9.842357 3.491385 7.138889 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834946 4.485680 17 C 3.557542 3.637758 1.395858 3.607817 4.888574 18 C 3.664765 4.395257 5.858881 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857962 5.827528 20 C 4.737411 4.794628 2.440110 4.672665 6.149490 21 C 4.802085 2.524083 3.400158 5.990753 5.397267 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185896 6.520191 24 C 4.923492 5.515788 6.979305 5.317818 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153289 6.670691 8.285597 6.582100 4.722025 27 C 5.198008 5.745910 6.965644 5.365497 4.114062 28 C 7.343010 7.795164 9.378956 7.654595 5.969859 29 C 6.559495 7.017085 8.230586 6.632023 5.499623 30 C 7.520444 7.949010 9.357846 7.679207 6.297676 31 C 8.893682 9.270995 10.651383 8.982511 7.708059 32 H 1.094942 2.808892 2.635780 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862893 4.219210 3.069571 35 H 2.163088 4.183807 3.525535 1.090954 2.737769 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165300 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783052 3.728841 39 H 3.740339 3.883480 2.130570 3.605697 4.904355 40 H 5.163488 5.049769 3.426916 5.645044 6.478222 41 H 5.619855 5.707834 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236792 5.562461 43 H 4.949856 5.359207 7.150854 5.830837 3.498379 44 H 6.419631 4.447749 4.797358 7.182833 6.978976 45 H 6.339476 6.861301 8.568473 6.881815 4.849359 46 H 4.542876 5.128259 6.104200 4.615604 3.705926 47 H 8.284964 8.708905 10.371859 8.626544 6.868448 48 H 7.024483 7.442720 8.469434 6.967891 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432151 4.094503 6.831737 4.141341 4.714050 22 C 6.644802 7.241506 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876810 7.707785 1.467784 9.228706 9.083720 25 C 4.595901 4.086204 7.275283 5.192039 4.733802 26 C 9.103092 9.074959 2.508353 10.470053 10.447746 27 C 8.047271 7.457058 2.478026 9.345286 8.832442 28 C 10.288505 10.054790 3.777563 11.645446 11.437868 29 C 9.363049 8.615400 3.758024 10.640922 9.976631 30 C 10.408461 9.852930 4.267241 11.726629 11.228114 31 C 11.747805 11.061668 5.696007 13.049145 12.424066 32 H 2.755000 3.850917 4.315680 3.987150 4.823606 33 H 4.123103 4.469313 3.602994 5.447138 5.719569 34 H 2.910734 4.164713 4.700095 4.191949 5.160256 35 H 4.557905 3.809601 4.073064 5.580086 4.970293 36 H 3.372669 2.980543 5.339609 4.158639 3.833326 37 H 4.559703 4.612158 4.325555 5.527750 5.568755 38 H 3.982590 2.870657 4.855549 5.030653 4.182788 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404110 1.084593 42 H 3.338931 4.593258 7.099249 3.973359 5.092389 43 H 7.563115 8.277387 2.219312 8.917082 9.545822 44 H 5.476806 4.611398 7.992607 5.951927 5.145317 45 H 9.243348 9.483328 2.740964 10.615401 10.832428 46 H 7.267082 6.483108 2.664671 8.519182 7.846954 47 H 11.230666 11.092518 4.655797 12.597288 12.474858 48 H 9.689672 8.684212 4.627762 10.909217 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711837 8.831849 0.000000 24 C 7.848486 2.536773 9.743061 0.000000 25 C 2.089060 7.647823 5.229298 7.992541 0.000000 26 C 8.946713 3.031412 11.056985 1.403410 9.163938 27 C 7.965974 3.767659 9.666350 1.403456 7.754395 28 C 9.991052 4.412900 12.145605 2.424964 9.996026 29 C 9.119993 4.950956 10.888655 2.425606 8.716418 30 C 10.072120 5.213356 12.072663 2.799704 9.795294 31 C 11.306114 6.618449 13.332005 4.228496 10.879360 32 H 4.796136 4.234464 4.852515 5.688891 5.923528 33 H 3.248882 3.772383 6.102533 4.616784 3.889311 34 H 2.646589 4.486128 5.144086 5.965852 4.132301 35 H 6.302706 4.869317 5.724868 4.861533 6.450922 36 H 5.962121 5.803426 4.326556 6.374329 6.414023 37 H 6.875395 4.699023 5.950027 5.372827 7.496382 38 H 3.673156 5.579508 5.078937 5.530386 3.132636 39 H 4.561121 7.205009 3.375561 7.307943 4.113686 40 H 4.628853 8.526012 2.163880 9.961490 5.923754 41 H 5.526700 9.388180 2.146381 9.745330 5.212958 42 H 1.080777 6.913455 4.802093 8.234444 3.148975 43 H 7.577633 1.081162 9.804315 2.946043 8.441364 44 H 3.134277 8.478490 5.777512 8.573162 1.081169 45 H 9.129589 2.740627 11.320891 2.164255 9.571506 46 H 7.305443 4.027146 8.744221 2.147713 6.984311 47 H 10.875728 5.078812 13.146376 3.409895 10.940136 48 H 9.419644 5.892388 11.023343 3.410797 8.786199 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810994 6.132639 8.076684 7.510991 8.385687 33 H 5.721015 4.889181 6.811794 6.127424 6.989165 34 H 7.010731 6.408430 8.228716 7.720455 8.544520 35 H 6.183968 4.658843 7.121697 5.839254 6.976745 36 H 7.659729 6.338606 8.713609 7.572300 8.678396 37 H 6.511566 5.577274 7.608503 6.821637 7.746696 38 H 6.870233 5.151924 7.714899 6.226443 7.437767 39 H 8.702330 6.877806 9.573002 7.942247 9.238213 40 H 11.146305 10.185164 12.371088 11.508802 12.540428 41 H 11.132327 9.362307 12.046871 10.424760 11.728068 42 H 9.267910 8.513000 10.394505 9.725226 10.605093 43 H 2.929419 4.310466 4.261212 5.311812 5.293561 44 H 9.747172 8.184563 10.470878 9.027796 10.143970 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303172 3.305286 0.000000 34 H 9.906912 2.580054 1.778741 0.000000 35 H 8.216303 3.061734 4.281747 4.724169 0.000000 36 H 9.953356 2.502550 4.741059 4.523084 1.775829 37 H 9.053028 2.485090 4.904461 4.855809 1.774381 38 H 8.601981 4.033102 2.562089 3.473269 3.482401 39 H 10.377902 4.302688 4.507415 4.623821 3.485580 40 H 13.889904 4.520846 6.126348 4.664964 6.461764 41 H 12.858353 5.800975 6.571344 6.164231 5.526220 42 H 11.887101 4.723771 3.643596 2.545261 6.708988 43 H 6.627844 5.173381 4.588815 5.251776 5.931966 44 H 11.133458 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843933 5.938141 7.036829 6.643031 46 H 4.598774 5.559554 4.387117 5.894339 3.816436 47 H 2.672885 8.958302 7.709254 9.076299 8.137511 48 H 2.673323 8.039376 6.611420 8.245407 6.065187 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819331 0.000000 39 H 3.120399 4.662392 2.400293 0.000000 40 H 4.973884 6.189576 6.007237 4.954067 0.000000 41 H 4.497757 6.267657 4.736815 2.502194 4.302630 42 H 6.196090 7.014369 4.497941 5.229190 4.223838 43 H 6.849703 5.676354 6.556623 8.259974 9.370422 44 H 7.089794 8.242460 3.651738 4.471461 6.714675 45 H 7.968613 6.711983 7.407904 9.222122 11.204176 46 H 5.511497 4.978179 4.227620 5.849155 9.409789 47 H 9.698650 8.516801 8.751732 10.635870 13.286643 48 H 7.819871 7.242131 6.308616 7.905737 11.833662 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431056 7.577741 0.000000 44 H 5.418936 4.165960 9.274586 0.000000 45 H 11.589067 9.330014 2.284388 10.237076 0.000000 46 H 8.332395 7.915370 4.775610 7.386060 4.298246 47 H 13.104347 11.234565 4.719098 11.424090 2.460391 48 H 10.350177 10.114416 6.331447 8.976831 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628940 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219841333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676968287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.11D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2421 721. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000993 -0.000001508 -0.000001226 2 9 0.000000711 -0.000000970 0.000000906 3 9 -0.000000415 0.000000932 0.000002194 4 8 -0.000000390 0.000000632 0.000000533 5 7 0.000000455 -0.000000415 0.000001791 6 7 0.000000023 -0.000000180 -0.000001143 7 7 -0.000000113 0.000000329 0.000002215 8 7 0.000000319 -0.000000282 0.000003401 9 7 -0.000000679 0.000000819 -0.000002694 10 6 0.000000052 0.000000097 0.000000424 11 6 0.000000168 -0.000000136 -0.000000551 12 6 0.000000475 -0.000000684 0.000001003 13 6 -0.000000016 0.000000345 0.000000967 14 6 -0.000000353 0.000000496 -0.000001083 15 6 0.000000324 -0.000000532 -0.000000940 16 6 -0.000000002 -0.000000266 0.000001171 17 6 -0.000000784 0.000001048 0.000000980 18 6 0.000000517 -0.000000672 -0.000001521 19 6 -0.000000032 -0.000000022 0.000001345 20 6 -0.000000892 0.000001230 0.000001690 21 6 0.000000364 -0.000000610 0.000002687 22 6 0.000000875 -0.000001390 -0.000001617 23 6 -0.000000443 0.000000712 0.000001756 24 6 0.000000160 -0.000000349 -0.000001795 25 6 -0.000000019 0.000000091 0.000003131 26 6 0.000000402 -0.000000773 -0.000002288 27 6 -0.000000289 0.000000369 -0.000001512 28 6 0.000000214 -0.000000498 -0.000002432 29 6 -0.000000632 0.000000673 -0.000001830 30 6 -0.000000245 0.000000275 -0.000002291 31 6 -0.000000286 0.000000636 -0.000002583 32 1 0.000000354 -0.000000591 -0.000000498 33 1 0.000000481 -0.000000683 0.000000740 34 1 0.000000742 -0.000001120 0.000000945 35 1 -0.000000652 0.000000918 -0.000001126 36 1 -0.000000556 0.000000753 -0.000000811 37 1 -0.000000263 0.000000319 -0.000001798 38 1 -0.000000518 0.000000750 0.000001087 39 1 -0.000000928 0.000001461 0.000001075 40 1 0.000000371 -0.000000444 0.000001589 41 1 -0.000001153 0.000001836 0.000001863 42 1 0.000000877 -0.000001251 0.000002613 43 1 0.000001214 -0.000001882 -0.000001804 44 1 -0.000000380 0.000000684 0.000003577 45 1 0.000000862 -0.000001315 -0.000002482 46 1 -0.000000506 0.000000704 -0.000001178 47 1 0.000000492 -0.000000793 -0.000002874 48 1 -0.000000897 0.000001262 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000047 Search for a local minimum. Step number 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 66 DE= -2.55D-11 DEPred=-8.31D-12 R= 3.06D+00 Trust test= 3.06D+00 RLast= 8.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00158 0.00247 0.00350 0.00368 0.00602 Eigenvalues --- 0.00731 0.01018 0.01286 0.01455 0.01517 Eigenvalues --- 0.01815 0.01897 0.01927 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02210 0.02216 0.02223 Eigenvalues --- 0.02244 0.02253 0.02260 0.02268 0.02381 Eigenvalues --- 0.02453 0.02484 0.02513 0.02787 0.04040 Eigenvalues --- 0.04863 0.05101 0.05197 0.05600 0.05641 Eigenvalues --- 0.05686 0.05774 0.06104 0.06673 0.06818 Eigenvalues --- 0.07852 0.08051 0.08475 0.09169 0.12648 Eigenvalues --- 0.14264 0.15196 0.15489 0.15953 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16047 0.16089 0.16228 0.16426 0.17123 Eigenvalues --- 0.17466 0.19649 0.20624 0.21749 0.22134 Eigenvalues --- 0.22624 0.22743 0.23171 0.23890 0.24007 Eigenvalues --- 0.24467 0.24643 0.24916 0.24967 0.25007 Eigenvalues --- 0.25235 0.25571 0.25875 0.26600 0.27383 Eigenvalues --- 0.28213 0.28800 0.29836 0.31396 0.32149 Eigenvalues --- 0.32737 0.33678 0.34197 0.34406 0.34449 Eigenvalues --- 0.34465 0.34620 0.34889 0.35209 0.35341 Eigenvalues --- 0.35363 0.35409 0.35471 0.35526 0.35562 Eigenvalues --- 0.35743 0.35898 0.35986 0.36063 0.36357 Eigenvalues --- 0.36971 0.41117 0.41699 0.42316 0.42822 Eigenvalues --- 0.43347 0.44758 0.44857 0.45313 0.46034 Eigenvalues --- 0.46525 0.46613 0.47189 0.47462 0.47632 Eigenvalues --- 0.48954 0.49260 0.49590 0.49851 0.52257 Eigenvalues --- 0.52627 0.53803 0.55131 0.56753 0.60715 Eigenvalues --- 0.63523 0.66590 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.03702469D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35405 0.64595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 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-2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 0.00000 0.00000 -0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 -0.00000 0.00000 1.20811 D48 -3.05334 0.00000 -0.00000 -0.00000 -0.00000 -3.05334 D49 0.07811 -0.00000 -0.00000 0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 -0.00000 0.00000 -0.00000 1.15974 D51 -1.99200 -0.00000 -0.00000 0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 -0.00000 -0.00000 -0.00000 -0.95167 D53 2.17978 0.00000 -0.00000 0.00000 -0.00000 2.17978 D54 1.11599 -0.00000 -0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 -0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 -0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05219 0.00000 -0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 -0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 -0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00255 D79 0.00302 -0.00000 -0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 -0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 -0.00000 0.00000 -0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D88 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D89 -2.96449 -0.00000 -0.00003 0.00000 -0.00003 -2.96452 D90 0.17936 -0.00000 -0.00003 0.00000 -0.00003 0.17933 D91 0.19237 -0.00000 -0.00003 0.00000 -0.00003 0.19235 D92 -2.94696 -0.00000 -0.00003 0.00000 -0.00003 -2.94699 D93 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D96 3.13984 0.00000 -0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.559616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641758 2.626066 2 9 0 -3.561105 -1.002390 1.756604 3 9 0 -6.955655 -0.902760 -1.472358 4 8 0 -0.769954 0.268934 -1.209495 5 7 0 -2.130608 1.985612 0.760052 6 7 0 1.554259 -1.071638 0.258288 7 7 0 -1.849544 2.695010 -0.354498 8 7 0 -3.718468 3.485804 0.630245 9 7 0 8.607261 0.942479 -1.740258 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874467 -1.586281 0.302047 12 6 0 -1.374055 0.792764 1.062275 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411449 0.912908 16 6 0 -3.933903 -0.794977 0.471501 17 6 0 -3.418637 -0.215449 -1.772592 18 6 0 2.653125 -0.967873 1.079332 19 6 0 -5.274816 -0.964044 0.165443 20 6 0 -4.753964 -0.374379 -2.131852 21 6 0 -3.251869 2.459117 1.323185 22 6 0 2.408397 -1.239995 2.402976 23 6 0 -5.662023 -0.746225 -1.150344 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830389 3.583197 -0.386484 26 6 0 5.137021 -0.648908 1.222012 27 6 0 3.977525 -0.103040 -0.828192 28 6 0 6.339015 -0.258844 0.653330 29 6 0 5.174315 0.288200 -1.408363 30 6 0 6.362756 0.213471 -0.667785 31 6 0 7.599849 0.615123 -1.259161 32 1 0 -1.534434 -2.011543 1.065259 33 1 0 -0.322345 1.061072 1.186837 34 1 0 -1.753674 0.384213 1.997439 35 1 0 -0.131604 -2.137484 -1.653275 36 1 0 -1.793626 -2.675201 -1.333727 37 1 0 -0.427021 -3.514985 -0.574550 38 1 0 -0.980843 1.219543 -1.284108 39 1 0 -2.686659 0.069146 -2.520303 40 1 0 -5.989028 -1.252749 0.927846 41 1 0 -5.091598 -0.214722 -3.150112 42 1 0 -3.676749 2.036325 2.222520 43 1 0 3.091391 -1.216002 3.240744 44 1 0 -2.896483 4.326352 -1.168967 45 1 0 5.135854 -1.027418 2.239246 46 1 0 3.050984 -0.047849 -1.389622 47 1 0 7.261733 -0.322057 1.221099 48 1 0 5.196944 0.653436 -2.430159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549463 4.266677 6.301180 0.000000 5 N 4.998519 3.459421 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814227 7 N 5.872971 4.588786 6.345545 2.789691 1.350728 8 N 7.093378 4.630047 5.844640 4.735676 2.188316 9 N 9.346142 12.809360 15.674216 9.416344 11.074362 10 C 3.816995 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594297 2.913392 6.360301 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121678 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750860 3.594158 18 C 2.537152 6.251124 9.942033 4.299522 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881798 3.502215 5.730211 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042690 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618528 11.076301 5.078464 6.592786 25 C 7.018104 5.114135 6.190376 3.988368 2.087228 26 C 4.704354 8.721705 12.391808 6.453450 7.744193 27 C 4.966228 8.020034 10.981299 4.777271 6.647877 28 C 6.078595 9.989117 13.478926 7.367911 8.762618 29 C 6.285155 9.380310 12.188465 5.947626 7.806736 30 C 6.760330 10.287808 13.389301 7.153466 8.792976 31 C 8.185125 11.673821 14.635988 8.377107 10.031812 32 H 2.798064 2.367223 6.087572 3.310515 4.052878 33 H 3.247200 3.882278 7.411394 2.563249 2.075267 34 H 3.287763 2.290737 6.384074 3.356400 2.058564 35 H 4.398898 4.967614 6.937215 2.528889 5.178810 36 H 4.822855 3.933500 5.459607 3.119498 5.120609 37 H 3.893294 4.644340 7.088924 3.852117 5.911001 38 H 5.147900 4.565159 6.343343 0.976575 2.467268 39 H 6.424917 4.494973 4.501902 2.330642 3.839630 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375715 42 H 5.775826 3.076401 5.748180 4.832376 2.128835 43 H 2.450050 6.819384 11.102008 6.076154 6.608587 44 H 7.961000 6.115241 6.626654 4.581092 3.128377 45 H 4.437415 8.710377 12.648958 6.960812 8.004238 46 H 4.891117 7.384417 10.043433 3.838276 5.966989 47 H 6.783150 10.857415 14.481922 8.412197 9.682664 48 H 7.108834 9.847547 12.289215 6.102601 8.102170 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602347 10.692823 12.806693 0.000000 10 C 3.188368 2.945577 4.382088 10.300599 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563343 2.419066 3.596580 10.368379 1.549739 13 C 4.629669 3.311498 4.123611 11.727958 1.531760 14 C 3.005469 5.364706 6.864314 10.069074 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528675 16 C 5.499266 4.148113 4.289138 12.852682 2.570415 17 C 5.439415 3.597752 4.422985 12.081559 2.544528 18 C 1.375640 5.978847 7.786792 6.859392 4.379809 19 C 6.830553 5.038998 4.737025 14.141378 3.860864 20 C 6.781786 4.584298 4.858234 13.431671 3.839634 21 C 6.057979 2.199269 1.323619 12.341955 3.506263 22 C 2.314645 6.420124 7.938150 7.768880 4.752062 23 C 7.359678 5.197160 4.985777 14.380966 4.327050 24 C 2.448461 6.701731 8.668218 5.391894 5.480407 25 C 6.427158 1.323615 1.353480 11.816342 4.038949 26 C 3.734120 7.904382 9.791104 4.832196 6.778506 27 C 2.826807 6.481374 8.615983 4.833159 5.522521 28 C 4.869351 8.763188 10.732003 3.509612 7.872062 29 C 4.210902 7.499198 9.667585 3.510463 6.815517 30 C 5.062683 8.584757 10.678208 2.592191 7.890972 31 C 6.457319 9.717786 11.828566 1.163398 9.206834 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988695 2.716211 4.209843 9.397862 2.164734 34 H 4.010807 3.298573 3.917844 11.028645 2.202753 35 H 2.762650 5.290665 7.049924 9.266148 2.817750 36 H 4.039092 5.459046 6.746865 11.019589 2.762498 37 H 3.254080 6.374640 7.829189 10.141307 3.496985 38 H 3.749032 1.948286 4.036741 9.602946 1.929582 39 H 5.196859 3.505229 4.760686 11.354462 2.707596 40 H 7.575110 5.862128 5.262879 14.999649 4.724600 41 H 7.517906 5.176187 5.465389 13.819752 4.711254 42 H 6.393832 3.227006 2.153618 12.953648 3.906305 43 H 3.358371 7.254971 8.677319 7.739137 5.765310 44 H 7.140340 2.102550 2.149266 12.004711 4.873283 45 H 4.093161 8.329451 10.067625 5.636276 7.080761 46 H 2.450293 5.710510 7.898864 5.654725 4.728191 47 H 5.836449 9.726283 11.636741 3.489861 8.858524 48 H 4.844872 7.624263 9.842406 3.491385 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664766 4.395261 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397268 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073049 5.064666 2.795423 5.185894 6.520191 24 C 4.923491 5.515794 6.979306 5.317815 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153291 6.670686 8.285595 6.582107 4.722027 27 C 5.198006 5.745933 6.965650 5.365482 4.114061 28 C 7.343011 7.795163 9.378954 7.654598 5.969860 29 C 6.559493 7.017108 8.230591 6.632009 5.499622 30 C 7.520444 7.949021 9.357848 7.679202 6.297676 31 C 8.893682 9.271008 10.651385 8.982505 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069573 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783053 3.728841 39 H 3.740339 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619855 5.707833 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708384 6.236792 5.562462 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339481 6.861285 8.568470 6.881830 4.849363 46 H 4.542871 5.128294 6.104209 4.615578 3.705923 47 H 8.284967 8.708898 10.371856 8.626552 6.868450 48 H 7.024479 7.442751 8.469441 6.967870 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094503 6.831741 4.141342 4.714050 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467784 9.228708 9.083719 25 C 4.595900 4.086202 7.275286 5.192037 4.733799 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047277 7.457060 2.478026 9.345290 8.832443 28 C 10.288505 10.054788 3.777563 11.645446 11.437866 29 C 9.363055 8.615402 3.758024 10.640927 9.976632 30 C 10.408464 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850918 4.315681 3.987151 4.823608 33 H 4.123103 4.469313 3.602998 5.447138 5.719568 34 H 2.910734 4.164712 4.700100 4.191949 5.160256 35 H 4.557902 3.809598 4.073064 5.580083 4.970290 36 H 3.372666 2.980544 5.339609 4.158635 3.833325 37 H 4.559702 4.612159 4.325553 5.527748 5.568755 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404110 1.084593 42 H 3.338933 4.593259 7.099253 3.973361 5.092390 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476805 4.611395 7.992610 5.951925 5.145314 45 H 9.243346 9.483325 2.740965 10.615400 10.832426 46 H 7.267092 6.483113 2.664670 8.519189 7.846957 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689680 8.684216 4.627762 10.909223 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831849 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647820 5.229295 7.992549 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163929 27 C 7.966004 3.767662 9.666352 1.403456 7.754428 28 C 9.991050 4.412899 12.145604 2.424964 9.996023 29 C 9.120023 4.950959 10.888657 2.425607 8.716452 30 C 10.072135 5.213358 12.072663 2.799705 9.795310 31 C 11.306132 6.618450 13.332005 4.228497 10.879380 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772380 6.102533 4.616792 3.889311 34 H 2.646589 4.486128 5.144086 5.965860 4.132300 35 H 6.302707 4.869318 5.724865 4.861531 6.450922 36 H 5.962120 5.803427 4.326554 6.374327 6.414023 37 H 6.875395 4.699025 5.950026 5.372822 7.496382 38 H 3.673157 5.579504 5.078936 5.530389 3.132636 39 H 4.561121 7.205006 3.375561 7.307942 4.113684 40 H 4.628853 8.526014 2.163879 9.961492 5.923752 41 H 5.526700 9.388178 2.146381 9.745328 5.212955 42 H 1.080777 6.913453 4.802095 8.234451 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441361 44 H 3.134277 8.478487 5.777508 8.573170 1.081169 45 H 9.129567 2.740624 11.320889 2.164255 9.571482 46 H 7.305488 4.027149 8.744225 2.147713 6.984363 47 H 10.875716 5.078811 13.146374 3.409895 10.940122 48 H 9.419688 5.892391 11.023346 3.410798 8.786250 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721009 4.889210 6.811793 6.127452 6.989179 34 H 7.010728 6.408452 8.228716 7.720476 8.544531 35 H 6.183975 4.658827 7.121701 5.839238 6.976739 36 H 7.659735 6.338593 8.713612 7.572287 8.678391 37 H 6.511574 5.577251 7.608508 6.821615 7.746686 38 H 6.870226 5.151942 7.714896 6.226461 7.437774 39 H 8.702327 6.877808 9.572999 7.942248 9.238212 40 H 11.146306 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362306 12.046868 10.424759 11.728065 42 H 9.267903 8.513027 10.394502 9.725255 10.605108 43 H 2.929416 4.310470 4.261212 5.311816 5.293564 44 H 9.747162 8.184597 10.470874 9.027833 10.143987 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303188 3.305285 0.000000 34 H 9.906925 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281749 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523083 1.775829 37 H 9.053017 2.485090 4.904461 4.855809 1.774381 38 H 8.601989 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302690 4.507414 4.623821 3.485579 40 H 13.889907 4.520847 6.126349 4.664964 6.461761 41 H 12.858350 5.800977 6.571344 6.164231 5.526217 42 H 11.887118 4.723770 3.643595 2.545261 6.708988 43 H 6.627847 5.173381 4.588811 5.251776 5.931968 44 H 11.133478 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938121 7.036815 6.643047 46 H 4.598774 5.559550 4.387162 5.894370 3.816406 47 H 2.672886 8.958304 7.709245 9.076293 8.137520 48 H 2.673323 8.039372 6.611458 8.245435 6.065163 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120402 4.662393 2.400291 0.000000 40 H 4.973879 6.189574 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736813 2.502194 4.302630 42 H 6.196089 7.014369 4.497942 5.229191 4.223840 43 H 6.849704 5.676356 6.556619 8.259971 9.370424 44 H 7.089794 8.242459 3.651738 4.471458 6.714673 45 H 7.968627 6.712005 7.407890 9.222118 11.204175 46 H 5.511474 4.978141 4.227652 5.849160 9.409796 47 H 9.698658 8.516812 8.751723 10.635866 13.286642 48 H 7.819851 7.242099 6.308642 7.905740 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431055 7.577738 0.000000 44 H 5.418932 4.165960 9.274582 0.000000 45 H 11.589065 9.329993 2.284380 10.237050 0.000000 46 H 8.332395 7.915412 4.775616 7.386114 4.298246 47 H 13.104343 11.234554 4.719095 11.424075 2.460390 48 H 10.350176 10.114457 6.331453 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218101000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675228012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2030. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2030. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000984 -0.000001501 -0.000001169 2 9 0.000000653 -0.000000943 0.000000783 3 9 -0.000000586 0.000000913 0.000002150 4 8 -0.000000445 0.000000690 0.000000485 5 7 0.000000354 -0.000000376 0.000001887 6 7 0.000000130 -0.000000172 -0.000001157 7 7 -0.000000136 0.000000167 0.000002331 8 7 0.000000254 -0.000000270 0.000003384 9 7 -0.000000674 0.000000826 -0.000002693 10 6 -0.000000066 0.000000073 0.000000468 11 6 0.000000090 -0.000000167 -0.000000549 12 6 0.000000409 -0.000000560 0.000001006 13 6 -0.000000204 0.000000279 0.000000908 14 6 -0.000000371 0.000000496 -0.000001095 15 6 0.000000329 -0.000000547 -0.000000951 16 6 0.000000226 -0.000000216 0.000001071 17 6 -0.000000627 0.000001027 0.000001246 18 6 0.000000431 -0.000000654 -0.000001512 19 6 0.000000070 -0.000000033 0.000001503 20 6 -0.000000791 0.000001261 0.000001598 21 6 0.000000615 -0.000000776 0.000002656 22 6 0.000000916 -0.000001397 -0.000001633 23 6 -0.000000442 0.000000713 0.000001766 24 6 0.000000156 -0.000000358 -0.000001788 25 6 -0.000000034 0.000000241 0.000003084 26 6 0.000000402 -0.000000792 -0.000002290 27 6 -0.000000326 0.000000378 -0.000001496 28 6 0.000000244 -0.000000525 -0.000002406 29 6 -0.000000657 0.000000704 -0.000001836 30 6 -0.000000298 0.000000249 -0.000002238 31 6 -0.000000213 0.000000659 -0.000002628 32 1 0.000000387 -0.000000590 -0.000000521 33 1 0.000000472 -0.000000684 0.000000745 34 1 0.000000781 -0.000001107 0.000000901 35 1 -0.000000647 0.000000918 -0.000001127 36 1 -0.000000531 0.000000761 -0.000000797 37 1 -0.000000257 0.000000312 -0.000001789 38 1 -0.000000458 0.000000712 0.000001074 39 1 -0.000000955 0.000001441 0.000001081 40 1 0.000000337 -0.000000448 0.000001595 41 1 -0.000001192 0.000001832 0.000001831 42 1 0.000000876 -0.000001208 0.000002572 43 1 0.000001212 -0.000001885 -0.000001833 44 1 -0.000000380 0.000000696 0.000003555 45 1 0.000000855 -0.000001350 -0.000002508 46 1 -0.000000504 0.000000730 -0.000001158 47 1 0.000000500 -0.000000813 -0.000002905 48 1 -0.000000890 0.000001294 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000024 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 67 DE= 3.55D-11 DEPred=-1.56D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 5.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00173 0.00263 0.00344 0.00379 0.00597 Eigenvalues --- 0.00736 0.01015 0.01241 0.01443 0.01518 Eigenvalues --- 0.01816 0.01897 0.01925 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02210 0.02217 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02268 0.02376 Eigenvalues --- 0.02445 0.02485 0.02511 0.02785 0.04043 Eigenvalues --- 0.04863 0.05114 0.05188 0.05574 0.05642 Eigenvalues --- 0.05686 0.05770 0.06075 0.06661 0.06826 Eigenvalues --- 0.07830 0.08049 0.08466 0.09169 0.12654 Eigenvalues --- 0.14149 0.15144 0.15513 0.15951 0.15993 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16047 0.16091 0.16222 0.16428 0.17134 Eigenvalues --- 0.17412 0.19690 0.20627 0.21659 0.22140 Eigenvalues --- 0.22613 0.22735 0.23192 0.23883 0.23999 Eigenvalues --- 0.24456 0.24654 0.24920 0.24965 0.25008 Eigenvalues --- 0.25227 0.25570 0.25870 0.26589 0.27382 Eigenvalues --- 0.28218 0.28795 0.29818 0.31398 0.32081 Eigenvalues --- 0.32730 0.33612 0.34201 0.34391 0.34446 Eigenvalues --- 0.34454 0.34619 0.34890 0.35207 0.35341 Eigenvalues --- 0.35364 0.35396 0.35461 0.35518 0.35557 Eigenvalues --- 0.35746 0.35898 0.35984 0.36037 0.36356 Eigenvalues --- 0.36943 0.41172 0.41739 0.42323 0.42795 Eigenvalues --- 0.43400 0.44747 0.44765 0.45328 0.45964 Eigenvalues --- 0.46521 0.46556 0.47137 0.47463 0.47632 Eigenvalues --- 0.48934 0.49232 0.49624 0.49923 0.52254 Eigenvalues --- 0.52657 0.53788 0.55164 0.56786 0.60654 Eigenvalues --- 0.63464 0.66545 1.26308 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-4.87674634D-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= 1.72765535D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.593188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641761 2.626067 2 9 0 -3.561104 -1.002384 1.756607 3 9 0 -6.955657 -0.902762 -1.472352 4 8 0 -0.769955 0.268929 -1.209499 5 7 0 -2.130604 1.985613 0.760045 6 7 0 1.554258 -1.071638 0.258289 7 7 0 -1.849540 2.695008 -0.354507 8 7 0 -3.718463 3.485807 0.630234 9 7 0 8.607258 0.942491 -1.740253 10 6 0 -1.496284 -0.218689 -0.105509 11 6 0 -0.874467 -1.586283 0.302048 12 6 0 -1.374053 0.792765 1.062271 13 6 0 -2.971539 -0.418625 -0.465976 14 6 0 -0.802693 -2.538981 -0.892596 15 6 0 0.487233 -1.411450 0.912909 16 6 0 -3.933903 -0.794975 0.471504 17 6 0 -3.418639 -0.215454 -1.772592 18 6 0 2.653125 -0.967874 1.079332 19 6 0 -5.274816 -0.964042 0.165448 20 6 0 -4.753966 -0.374384 -2.131849 21 6 0 -3.251865 2.459121 1.323178 22 6 0 2.408397 -1.239999 2.402976 23 6 0 -5.662024 -0.746227 -1.150340 24 6 0 3.939739 -0.572673 0.493818 25 6 0 -2.830384 3.583196 -0.386495 26 6 0 5.137023 -0.648928 1.222006 27 6 0 3.977520 -0.103018 -0.828183 28 6 0 6.339017 -0.258861 0.653325 29 6 0 5.174310 0.288226 -1.408353 30 6 0 6.362754 0.213477 -0.667782 31 6 0 7.599847 0.615132 -1.259157 32 1 0 -1.534435 -2.011542 1.065262 33 1 0 -0.322342 1.061073 1.186831 34 1 0 -1.753672 0.384217 1.997436 35 1 0 -0.131605 -2.137490 -1.653272 36 1 0 -1.793628 -2.675205 -1.333723 37 1 0 -0.427024 -3.514989 -0.574544 38 1 0 -0.980842 1.219538 -1.284114 39 1 0 -2.686661 0.069138 -2.520304 40 1 0 -5.989028 -1.252744 0.927853 41 1 0 -5.091601 -0.214730 -3.150110 42 1 0 -3.676744 2.036332 2.222514 43 1 0 3.091392 -1.216005 3.240744 44 1 0 -2.896477 4.326349 -1.168980 45 1 0 5.135858 -1.027458 2.239233 46 1 0 3.050977 -0.047811 -1.389608 47 1 0 7.261737 -0.322091 1.221088 48 1 0 5.196936 0.653479 -2.430143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549466 4.266677 6.301180 0.000000 5 N 4.998523 3.459421 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814224 7 N 5.872976 4.588787 6.345547 2.789691 1.350728 8 N 7.093382 4.630047 5.844641 4.735676 2.188316 9 N 9.346142 12.809356 15.674217 9.416343 11.074352 10 C 3.816997 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371543 2.395309 3.813932 12 C 3.594301 2.913392 6.360301 2.408376 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121679 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231273 3.618673 3.615665 2.750859 3.594159 18 C 2.537152 6.251122 9.942033 4.299524 5.631083 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562309 21 C 5.881803 3.502215 5.730211 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042693 5.805715 23 C 7.502191 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618526 11.076301 5.078464 6.592782 25 C 7.018109 5.114136 6.190378 3.988367 2.087228 26 C 4.704354 8.721705 12.391808 6.453453 7.744199 27 C 4.966227 8.020028 10.981299 4.777266 6.647859 28 C 6.078595 9.989116 13.478927 7.367913 8.762621 29 C 6.285155 9.380304 12.188464 5.947621 7.806718 30 C 6.760329 10.287805 13.389302 7.153465 8.792968 31 C 8.185125 11.673817 14.635988 8.377106 10.031803 32 H 2.798063 2.367223 6.087571 3.310515 4.052878 33 H 3.247205 3.882278 7.411395 2.563249 2.075267 34 H 3.287766 2.290736 6.384074 3.356400 2.058564 35 H 4.398896 4.967615 6.937216 2.528888 5.178810 36 H 4.822854 3.933502 5.459608 3.119497 5.120610 37 H 3.893291 4.644341 7.088924 3.852116 5.911001 38 H 5.147904 4.565159 6.343343 0.976575 2.467268 39 H 6.424918 4.494973 4.501902 2.330641 3.839631 40 H 6.968553 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375716 42 H 5.775830 3.076400 5.748180 4.832375 2.128835 43 H 2.450050 6.819384 11.102008 6.076157 6.608590 44 H 7.961005 6.115242 6.626657 4.581092 3.128377 45 H 4.437415 8.710379 12.648958 6.960818 8.004253 46 H 4.891116 7.384409 10.043431 3.838265 5.966959 47 H 6.783150 10.857416 14.481924 8.412202 9.682672 48 H 7.108833 9.847539 12.289214 6.102593 8.102143 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602348 10.692812 12.806681 0.000000 10 C 3.188366 2.945577 4.382087 10.300597 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563340 2.419065 3.596580 10.368372 1.549739 13 C 4.629668 3.311499 4.123611 11.727957 1.531760 14 C 3.005470 5.364706 6.864314 10.069079 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528675 16 C 5.499265 4.148114 4.289138 12.852680 2.570415 17 C 5.439414 3.597753 4.422986 12.081560 2.544528 18 C 1.375640 5.978845 7.786790 6.859392 4.379808 19 C 6.830553 5.039000 4.737026 14.141377 3.860864 20 C 6.781786 4.584300 4.858235 13.431672 3.839634 21 C 6.057975 2.199269 1.323619 12.341944 3.506262 22 C 2.314645 6.420126 7.938153 7.768879 4.752063 23 C 7.359678 5.197162 4.985778 14.380967 4.327050 24 C 2.448461 6.701727 8.668214 5.391895 5.480406 25 C 6.427155 1.323615 1.353480 11.816330 4.038949 26 C 3.734118 7.904389 9.791111 4.832196 6.778508 27 C 2.826808 6.481354 8.615962 4.833160 5.522515 28 C 4.869350 8.763192 10.732007 3.509613 7.872064 29 C 4.210903 7.499177 9.667563 3.510463 6.815512 30 C 5.062683 8.584748 10.678199 2.592191 7.890970 31 C 6.457320 9.717777 11.828555 1.163398 9.206832 32 H 3.327860 4.926119 5.931279 10.929372 2.141607 33 H 2.988690 2.716211 4.209843 9.397853 2.164734 34 H 4.010803 3.298573 3.917845 11.028638 2.202753 35 H 2.762651 5.290665 7.049924 9.266153 2.817750 36 H 4.039093 5.459046 6.746865 11.019593 2.762498 37 H 3.254082 6.374640 7.829189 10.141314 3.496985 38 H 3.749030 1.948286 4.036740 9.602942 1.929583 39 H 5.196859 3.505231 4.760686 11.354463 2.707596 40 H 7.575109 5.862129 5.262880 14.999647 4.724600 41 H 7.517907 5.176189 5.465390 13.819754 4.711254 42 H 6.393828 3.227006 2.153618 12.953638 3.906305 43 H 3.358371 7.254974 8.677322 7.739135 5.765311 44 H 7.140337 2.102550 2.149266 12.004698 4.873283 45 H 4.093158 8.329467 10.067643 5.636277 7.080765 46 H 2.450297 5.710478 7.898831 5.654725 4.728181 47 H 5.836448 9.726292 11.636752 3.489862 8.858527 48 H 4.844874 7.624233 9.842374 3.491385 7.138894 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834945 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664765 4.395259 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737411 4.794628 2.440110 4.672664 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397268 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515791 6.979305 5.317817 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153290 6.670690 8.285596 6.582102 4.722026 27 C 5.198008 5.745918 6.965646 5.365492 4.114061 28 C 7.343010 7.795165 9.378956 7.654595 5.969859 29 C 6.559494 7.017094 8.230588 6.632018 5.499622 30 C 7.520444 7.949015 9.357847 7.679205 6.297676 31 C 8.893683 9.271001 10.651384 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862893 4.219210 3.069572 35 H 2.163088 4.183807 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740339 3.883480 2.130571 3.605697 4.904355 40 H 5.163488 5.049769 3.426916 5.645043 6.478222 41 H 5.619855 5.707834 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708384 6.236792 5.562461 43 H 4.949856 5.359206 7.150854 5.830837 3.498379 44 H 6.419631 4.447749 4.797357 7.182832 6.978976 45 H 6.339478 6.861296 8.568472 6.881819 4.849360 46 H 4.542874 5.128271 6.104203 4.615595 3.705925 47 H 8.284965 8.708904 10.371859 8.626546 6.868449 48 H 7.024482 7.442732 8.469436 6.967883 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094503 6.831739 4.141342 4.714050 22 C 6.644802 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467783 9.228707 9.083720 25 C 4.595901 4.086203 7.275284 5.192039 4.733801 26 C 9.103092 9.074958 2.508353 10.470053 10.447745 27 C 8.047273 7.457058 2.478026 9.345287 8.832442 28 C 10.288506 10.054790 3.777563 11.645446 11.437867 29 C 9.363051 8.615401 3.758024 10.640924 9.976631 30 C 10.408462 9.852930 4.267241 11.726630 11.228114 31 C 11.747807 11.061669 5.696007 13.049147 12.424066 32 H 2.755000 3.850917 4.315680 3.987151 4.823607 33 H 4.123103 4.469313 3.602996 5.447138 5.719569 34 H 2.910734 4.164712 4.700098 4.191949 5.160256 35 H 4.557903 3.809599 4.073064 5.580084 4.970292 36 H 3.372667 2.980543 5.339609 4.158637 3.833325 37 H 4.559703 4.612158 4.325554 5.527749 5.568755 38 H 3.982590 2.870656 4.855550 5.030652 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404110 1.084593 42 H 3.338932 4.593259 7.099251 3.973361 5.092390 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476806 4.611397 7.992609 5.951927 5.145316 45 H 9.243347 9.483327 2.740964 10.615401 10.832427 46 H 7.267086 6.483109 2.664670 8.519184 7.846955 47 H 11.230666 11.092517 4.655797 12.597287 12.474857 48 H 9.689675 8.684213 4.627762 10.909219 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711838 8.831849 0.000000 24 C 7.848489 2.536773 9.743061 0.000000 25 C 2.089060 7.647822 5.229297 7.992545 0.000000 26 C 8.946711 3.031412 11.056985 1.403410 9.163936 27 C 7.965985 3.767660 9.666350 1.403456 7.754407 28 C 9.991053 4.412899 12.145605 2.424964 9.996026 29 C 9.120004 4.950957 10.888655 2.425606 8.716430 30 C 10.072126 5.213357 12.072663 2.799705 9.795301 31 C 11.306122 6.618450 13.332005 4.228497 10.879369 32 H 4.796135 4.234464 4.852515 5.688891 5.923528 33 H 3.248882 3.772383 6.102533 4.616787 3.889311 34 H 2.646589 4.486129 5.144086 5.965856 4.132300 35 H 6.302706 4.869317 5.724866 4.861532 6.450921 36 H 5.962121 5.803426 4.326555 6.374328 6.414023 37 H 6.875396 4.699023 5.950027 5.372824 7.496382 38 H 3.673157 5.579507 5.078936 5.530387 3.132636 39 H 4.561121 7.205008 3.375561 7.307943 4.113685 40 H 4.628854 8.526013 2.163880 9.961491 5.923754 41 H 5.526700 9.388179 2.146381 9.745329 5.212957 42 H 1.080777 6.913455 4.802094 8.234447 3.148975 43 H 7.577632 1.081162 9.804315 2.946043 8.441364 44 H 3.134277 8.478490 5.777510 8.573166 1.081169 45 H 9.129583 2.740626 11.320890 2.164255 9.571499 46 H 7.305459 4.027147 8.744222 2.147713 6.984329 47 H 10.875725 5.078812 13.146375 3.409895 10.940133 48 H 9.419660 5.892389 11.023344 3.410798 8.786217 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132638 8.076684 7.510990 8.385687 33 H 5.721014 4.889192 6.811795 6.127435 6.989171 34 H 7.010731 6.408438 8.228717 7.720463 8.544525 35 H 6.183970 4.658837 7.121698 5.839248 6.976743 36 H 7.659731 6.338602 8.713609 7.572295 8.678395 37 H 6.511568 5.577265 7.608504 6.821629 7.746692 38 H 6.870231 5.151930 7.714899 6.226450 7.437770 39 H 8.702329 6.877807 9.573002 7.942248 9.238213 40 H 11.146305 10.185166 12.371089 11.508803 12.540429 41 H 11.132326 9.362307 12.046870 10.424760 11.728067 42 H 9.267909 8.513010 10.394505 9.725237 10.605100 43 H 2.929418 4.310467 4.261212 5.311813 5.293563 44 H 9.747170 8.184576 10.470879 9.027810 10.143977 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303179 3.305285 0.000000 34 H 9.906918 2.580054 1.778741 0.000000 35 H 8.216301 3.061734 4.281748 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053024 2.485090 4.904461 4.855809 1.774381 38 H 8.601985 4.033102 2.562089 3.473269 3.482401 39 H 10.377902 4.302689 4.507415 4.623821 3.485579 40 H 13.889906 4.520846 6.126349 4.664964 6.461763 41 H 12.858352 5.800976 6.571344 6.164231 5.526218 42 H 11.887108 4.723770 3.643595 2.545261 6.708988 43 H 6.627845 5.173381 4.588814 5.251777 5.931967 44 H 11.133467 6.856811 4.778917 5.183879 7.047005 45 H 4.583456 6.843935 5.938135 7.036825 6.643036 46 H 4.598775 5.559553 4.387133 5.894350 3.816426 47 H 2.672886 8.958302 7.709252 9.076298 8.137514 48 H 2.673323 8.039375 6.611434 8.245417 6.065179 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819331 0.000000 39 H 3.120401 4.662393 2.400292 0.000000 40 H 4.973881 6.189574 6.007237 4.954067 0.000000 41 H 4.497757 6.267657 4.736814 2.502194 4.302630 42 H 6.196090 7.014369 4.497942 5.229191 4.223840 43 H 6.849703 5.676354 6.556622 8.259973 9.370423 44 H 7.089794 8.242459 3.651738 4.471459 6.714675 45 H 7.968617 6.711989 7.407900 9.222121 11.204176 46 H 5.511490 4.978166 4.227631 5.849157 9.409791 47 H 9.698652 8.516803 8.751730 10.635869 13.286643 48 H 7.819864 7.242120 6.308625 7.905738 11.833664 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431056 7.577741 0.000000 44 H 5.418934 4.165960 9.274585 0.000000 45 H 11.589066 9.330008 2.284386 10.237068 0.000000 46 H 8.332395 7.915384 4.775612 7.386079 4.298246 47 H 13.104346 11.234563 4.719097 11.424086 2.460391 48 H 10.350176 10.114431 6.331449 8.976851 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218696851 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675823838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1898. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000985 -0.000001508 -0.000001202 2 9 0.000000692 -0.000000965 0.000000882 3 9 -0.000000462 0.000000926 0.000002183 4 8 -0.000000421 0.000000640 0.000000504 5 7 0.000000404 -0.000000450 0.000001925 6 7 0.000000024 -0.000000193 -0.000001157 7 7 -0.000000072 0.000000304 0.000002163 8 7 0.000000373 -0.000000344 0.000003397 9 7 -0.000000652 0.000000829 -0.000002703 10 6 0.000000045 0.000000078 0.000000421 11 6 0.000000137 -0.000000162 -0.000000523 12 6 0.000000461 -0.000000667 0.000000995 13 6 -0.000000075 0.000000326 0.000000961 14 6 -0.000000356 0.000000501 -0.000001090 15 6 0.000000342 -0.000000520 -0.000000969 16 6 0.000000051 -0.000000246 0.000001116 17 6 -0.000000755 0.000001041 0.000001057 18 6 0.000000430 -0.000000670 -0.000001532 19 6 0.000000020 -0.000000024 0.000001408 20 6 -0.000000849 0.000001239 0.000001670 21 6 0.000000371 -0.000000591 0.000002652 22 6 0.000000886 -0.000001400 -0.000001575 23 6 -0.000000453 0.000000716 0.000001742 24 6 0.000000197 -0.000000345 -0.000001794 25 6 -0.000000114 0.000000195 0.000003151 26 6 0.000000490 -0.000000759 -0.000002303 27 6 -0.000000265 0.000000396 -0.000001561 28 6 0.000000242 -0.000000448 -0.000002577 29 6 -0.000000478 0.000000683 -0.000001756 30 6 -0.000000251 0.000000262 -0.000002265 31 6 -0.000000503 0.000000567 -0.000002488 32 1 0.000000367 -0.000000591 -0.000000513 33 1 0.000000490 -0.000000677 0.000000741 34 1 0.000000753 -0.000001117 0.000000936 35 1 -0.000000649 0.000000918 -0.000001128 36 1 -0.000000550 0.000000758 -0.000000807 37 1 -0.000000263 0.000000320 -0.000001792 38 1 -0.000000497 0.000000740 0.000001091 39 1 -0.000000927 0.000001456 0.000001080 40 1 0.000000360 -0.000000446 0.000001590 41 1 -0.000001168 0.000001834 0.000001855 42 1 0.000000894 -0.000001235 0.000002579 43 1 0.000001224 -0.000001881 -0.000001808 44 1 -0.000000364 0.000000670 0.000003576 45 1 0.000000849 -0.000001328 -0.000002481 46 1 -0.000000521 0.000000705 -0.000001172 47 1 0.000000458 -0.000000793 -0.000002902 48 1 -0.000000900 0.000001254 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001209 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 0.000000034 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 68 DE= -2.09D-11 DEPred=-1.59D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00250 0.00348 0.00369 0.00602 Eigenvalues --- 0.00731 0.01018 0.01281 0.01453 0.01518 Eigenvalues --- 0.01815 0.01898 0.01927 0.02047 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02210 0.02217 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02268 0.02380 Eigenvalues --- 0.02455 0.02483 0.02513 0.02787 0.04042 Eigenvalues --- 0.04863 0.05103 0.05197 0.05595 0.05641 Eigenvalues --- 0.05686 0.05772 0.06100 0.06670 0.06820 Eigenvalues --- 0.07843 0.08051 0.08474 0.09170 0.12644 Eigenvalues --- 0.14222 0.15181 0.15493 0.15953 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16045 0.16090 0.16223 0.16425 0.17125 Eigenvalues --- 0.17465 0.19651 0.20624 0.21733 0.22131 Eigenvalues --- 0.22620 0.22742 0.23168 0.23886 0.24009 Eigenvalues --- 0.24464 0.24648 0.24917 0.24965 0.25007 Eigenvalues --- 0.25229 0.25577 0.25875 0.26598 0.27381 Eigenvalues --- 0.28225 0.28798 0.29832 0.31398 0.32141 Eigenvalues --- 0.32734 0.33677 0.34198 0.34403 0.34449 Eigenvalues --- 0.34463 0.34619 0.34886 0.35212 0.35341 Eigenvalues --- 0.35364 0.35409 0.35470 0.35525 0.35561 Eigenvalues --- 0.35753 0.35899 0.35987 0.36047 0.36362 Eigenvalues --- 0.36968 0.41154 0.41697 0.42317 0.42817 Eigenvalues --- 0.43301 0.44778 0.44838 0.45323 0.46071 Eigenvalues --- 0.46527 0.46602 0.47199 0.47461 0.47630 Eigenvalues --- 0.48958 0.49246 0.49626 0.49850 0.52244 Eigenvalues --- 0.52635 0.53796 0.55147 0.56778 0.60706 Eigenvalues --- 0.63490 0.66595 1.26330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.18132621D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60910657D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 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-3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.771049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641737 2.626065 2 9 0 -3.561111 -1.002403 1.756595 3 9 0 -6.955646 -0.902763 -1.472382 4 8 0 -0.769951 0.268958 -1.209480 5 7 0 -2.130623 1.985609 0.760078 6 7 0 1.554264 -1.071635 0.258285 7 7 0 -1.849561 2.695020 -0.354465 8 7 0 -3.718499 3.485787 0.630275 9 7 0 8.607275 0.942431 -1.740277 10 6 0 -1.496285 -0.218678 -0.105501 11 6 0 -0.874463 -1.586273 0.302042 12 6 0 -1.374064 0.792763 1.062292 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802684 -2.538958 -0.892612 15 6 0 0.487237 -1.411441 0.912905 16 6 0 -3.933904 -0.794982 0.471492 17 6 0 -3.418630 -0.215433 -1.772594 18 6 0 2.653129 -0.967864 1.079330 19 6 0 -5.274814 -0.964053 0.165426 20 6 0 -4.753954 -0.374365 -2.131861 21 6 0 -3.251894 2.459098 1.323209 22 6 0 2.408396 -1.239977 2.402976 23 6 0 -5.662016 -0.746224 -1.150361 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830416 3.583197 -0.386449 26 6 0 5.137018 -0.648854 1.222027 27 6 0 3.977541 -0.103106 -0.828218 28 6 0 6.339014 -0.258802 0.653341 29 6 0 5.174333 0.288122 -1.408394 30 6 0 6.362765 0.213447 -0.667798 31 6 0 7.599861 0.615085 -1.259177 32 1 0 -1.534429 -2.011543 1.065251 33 1 0 -0.322355 1.061077 1.186857 34 1 0 -1.753682 0.384202 1.997452 35 1 0 -0.131599 -2.137457 -1.653284 36 1 0 -1.793619 -2.675183 -1.333740 37 1 0 -0.427010 -3.514967 -0.574570 38 1 0 -0.980848 1.219566 -1.284088 39 1 0 -2.686650 0.069172 -2.520300 40 1 0 -5.989029 -1.252767 0.927823 41 1 0 -5.091584 -0.214702 -3.150122 42 1 0 -3.676773 2.036293 2.222538 43 1 0 3.091388 -1.215981 3.240745 44 1 0 -2.896513 4.326359 -1.168925 45 1 0 5.135844 -1.027309 2.239282 46 1 0 3.051006 -0.047955 -1.389663 47 1 0 7.261726 -0.321973 1.221126 48 1 0 5.196970 0.653307 -2.430208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549449 4.266676 6.301180 0.000000 5 N 4.998501 3.459416 6.050406 2.945756 0.000000 6 N 2.562240 5.330739 8.685752 3.058349 4.814243 7 N 5.872954 4.588781 6.345541 2.789693 1.350728 8 N 7.093360 4.630034 5.844626 4.735675 2.188317 9 N 9.346144 12.809376 15.674215 9.416352 11.074406 10 C 3.816986 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395309 3.813932 12 C 3.594280 2.913391 6.360302 2.408375 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952536 4.121677 6.393138 2.825928 4.996651 15 C 1.749683 4.155507 7.832296 2.984757 4.291445 16 C 5.232139 1.354064 3.594606 3.737409 3.326679 17 C 6.231267 3.618674 3.615665 2.750860 3.594159 18 C 2.537153 6.251132 9.942033 4.299518 5.631093 19 C 6.550694 2.338817 2.347631 4.868724 4.352017 20 C 7.391092 4.115507 2.358297 4.139678 4.562308 21 C 5.881782 3.502203 5.730202 4.167885 1.341102 22 C 1.712961 6.009098 10.139892 5.042679 5.805706 23 C 7.502191 3.595807 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076301 5.078464 6.592806 25 C 7.018087 5.114126 6.190365 3.988368 2.087228 26 C 4.704354 8.721709 12.391806 6.453440 7.744185 27 C 4.966230 8.020054 10.981302 4.777287 6.647939 28 C 6.078596 9.989123 13.478923 7.367904 8.762621 29 C 6.285158 9.380330 12.188466 5.947643 7.806800 30 C 6.760332 10.287822 13.389301 7.153471 8.793011 31 C 8.185127 11.673836 14.635987 8.377114 10.031852 32 H 2.798066 2.367225 6.087575 3.310515 4.052876 33 H 3.247181 3.882279 7.411394 2.563245 2.075267 34 H 3.287746 2.290739 6.384078 3.356399 2.058564 35 H 4.398905 4.967612 6.937205 2.528891 5.178812 36 H 4.822861 3.933495 5.459599 3.119504 5.120608 37 H 3.893308 4.644340 7.088919 3.852118 5.911001 38 H 5.147886 4.565156 6.343339 0.976575 2.467270 39 H 6.424910 4.494973 4.501902 2.330643 3.839632 40 H 6.968558 2.577660 2.611099 5.841445 5.040091 41 H 8.343924 5.199874 2.600570 4.761988 5.375716 42 H 5.775809 3.076387 5.748173 4.832373 2.128834 43 H 2.450048 6.819388 11.102008 6.076141 6.608578 44 H 7.960983 6.115232 6.626640 4.581093 3.128377 45 H 4.437414 8.710375 12.648956 6.960796 8.004203 46 H 4.891119 7.384443 10.043437 3.838309 5.967081 47 H 6.783149 10.857417 14.481919 8.412186 9.682650 48 H 7.108837 9.847572 12.289218 6.102627 8.102258 6 7 8 9 10 6 N 0.000000 7 N 5.113627 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692870 12.806752 0.000000 10 C 3.188373 2.945577 4.382084 10.300611 0.000000 11 C 2.483039 4.439740 5.824265 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311495 4.123601 11.727965 1.531760 14 C 3.005463 5.364708 6.864307 10.069058 2.546435 15 C 1.297128 4.891817 6.461496 8.860875 2.528674 16 C 5.499270 4.148108 4.289125 12.852692 2.570415 17 C 5.439414 3.597750 4.422977 12.081560 2.544528 18 C 1.375641 5.978855 7.786803 6.859393 4.379810 19 C 6.830556 5.038994 4.737011 14.141386 3.860864 20 C 6.781785 4.584295 4.858223 13.431669 3.839634 21 C 6.057994 2.199269 1.323619 12.342006 3.506259 22 C 2.314644 6.420115 7.938146 7.768883 4.752057 23 C 7.359679 5.197156 4.985764 14.380968 4.327050 24 C 2.448461 6.701751 8.668243 5.391895 5.480412 25 C 6.427174 1.323615 1.353480 11.816398 4.038946 26 C 3.734123 7.904373 9.791098 4.832196 6.778502 27 C 2.826802 6.481441 8.616054 4.833160 5.522540 28 C 4.869353 8.763190 10.732010 3.509612 7.872062 29 C 4.210898 7.499268 9.667663 3.510464 6.815536 30 C 5.062682 8.584795 10.678254 2.592191 7.890981 31 C 6.457319 9.717830 11.828619 1.163398 9.206845 32 H 3.327859 4.926118 5.931273 10.929369 2.141607 33 H 2.988713 2.716211 4.209845 9.397898 2.164734 34 H 4.010819 3.298573 3.917844 11.028675 2.202754 35 H 2.762645 5.290667 7.049919 9.266132 2.817750 36 H 4.039088 5.459047 6.746856 11.019574 2.762499 37 H 3.254069 6.374641 7.829183 10.141281 3.496985 38 H 3.749041 1.948289 4.036741 9.602969 1.929582 39 H 5.196857 3.505230 4.760682 11.354460 2.707597 40 H 7.575114 5.862123 5.262864 14.999658 4.724600 41 H 7.517903 5.176185 5.465380 13.819746 4.711254 42 H 6.393845 3.227006 2.153619 12.953697 3.906300 43 H 3.358371 7.254960 8.677312 7.739143 5.765303 44 H 7.140356 2.102550 2.149266 12.004772 4.873281 45 H 4.093168 8.329414 10.067588 5.636275 7.080750 46 H 2.450284 5.710614 7.898967 5.654725 4.728221 47 H 5.836452 9.726268 11.636729 3.489861 8.858519 48 H 4.844866 7.624363 9.842515 3.491386 7.138928 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485683 17 C 3.557542 3.637759 1.395858 3.607813 4.888572 18 C 3.664766 4.395268 5.858883 4.277795 2.217103 19 C 4.446224 4.371112 2.449747 4.857955 5.827530 20 C 4.737411 4.794628 2.440110 4.672659 6.149489 21 C 4.802081 2.524082 3.400152 5.990748 5.397269 22 C 3.912928 4.498497 6.152171 4.781139 2.437327 23 C 5.073049 5.064667 2.795423 5.185889 6.520191 24 C 4.923491 5.515810 6.979309 5.317809 3.577567 25 C 5.569847 3.465015 4.005091 6.469056 6.135271 26 C 6.153295 6.670680 8.285592 6.582117 4.722030 27 C 5.198001 5.745980 6.965662 5.365452 4.114058 28 C 7.343013 7.795166 9.378953 7.654602 5.969861 29 C 6.559488 7.017155 8.230603 6.631979 5.499620 30 C 7.520443 7.949047 9.357854 7.679189 6.297675 31 C 8.893681 9.271037 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862897 4.219211 3.069576 35 H 2.163089 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704770 3.783054 3.728840 39 H 3.740339 3.883482 2.130571 3.605695 4.904352 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619854 5.707834 3.426486 5.375238 7.004543 42 H 4.966309 2.862691 3.708377 6.236784 5.562462 43 H 4.949855 5.359196 7.150849 5.830841 3.498378 44 H 6.419630 4.447749 4.797348 7.182830 6.978977 45 H 6.339489 6.861259 8.568463 6.881857 4.849369 46 H 4.542862 5.128366 6.104228 4.615527 3.705918 47 H 8.284970 8.708888 10.371852 8.626565 6.868452 48 H 7.024472 7.442816 8.469458 6.967827 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750250 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432142 4.094498 6.831752 4.141332 4.714044 22 C 6.644804 7.241499 1.373309 8.007152 8.521344 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876819 7.707783 1.467784 9.228712 9.083717 25 C 4.595890 4.086195 7.275296 5.192026 4.733790 26 C 9.103092 9.074951 2.508354 10.470053 10.447739 27 C 8.047291 7.457065 2.478027 9.345300 8.832445 28 C 10.288508 10.054783 3.777563 11.645447 11.437861 29 C 9.363069 8.615407 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726637 11.228111 31 C 11.747818 11.061668 5.696008 13.049154 12.424063 32 H 2.755004 3.850920 4.315681 3.987154 4.823610 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910738 4.164716 4.700108 4.191954 5.160260 35 H 4.557898 3.809591 4.073062 5.580076 4.970281 36 H 3.372660 2.980541 5.339607 4.158628 3.833321 37 H 4.559700 4.612156 4.325549 5.527745 5.568751 38 H 3.982587 2.870651 4.855552 5.030648 4.182782 39 H 3.354582 1.084370 6.522731 3.870307 2.149734 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846171 2.167108 8.856416 3.404110 1.084593 42 H 3.338922 4.593255 7.099263 3.973351 5.092385 43 H 7.563116 8.277379 2.219313 8.917084 9.545817 44 H 5.476794 4.611387 7.992620 5.951912 5.145303 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267112 6.483123 2.664670 8.519203 7.846962 47 H 11.230663 11.092507 4.655797 12.597285 12.474848 48 H 9.689699 8.684223 4.627762 10.909236 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847476 0.000000 23 C 4.711829 8.831849 0.000000 24 C 7.848516 2.536774 9.743062 0.000000 25 C 2.089060 7.647813 5.229285 7.992572 0.000000 26 C 8.946700 3.031409 11.056982 1.403410 9.163921 27 C 7.966069 3.767666 9.666357 1.403456 7.754500 28 C 9.991056 4.412899 12.145602 2.424964 9.996027 29 C 9.120093 4.950963 10.888661 2.425607 8.716530 30 C 10.072176 5.213360 12.072664 2.799705 9.795354 31 C 11.306179 6.618453 13.332007 4.228497 10.879431 32 H 4.796129 4.234465 4.852519 5.688891 5.923523 33 H 3.248884 3.772373 6.102533 4.616812 3.889312 34 H 2.646589 4.486124 5.144091 5.965875 4.132300 35 H 6.302703 4.869321 5.724856 4.861525 6.450920 36 H 5.962112 5.803429 4.326547 6.374321 6.414018 37 H 6.875390 4.699031 5.950022 5.372810 7.496379 38 H 3.673157 5.579495 5.078932 5.530397 3.132637 39 H 4.561119 7.204999 3.375561 7.307938 4.113680 40 H 4.628843 8.526018 2.163879 9.961499 5.923740 41 H 5.526695 9.388173 2.146381 9.745324 5.212946 42 H 1.080777 6.913449 4.802087 8.234473 3.148975 43 H 7.577623 1.081162 9.804314 2.946047 8.441351 44 H 3.134276 8.478480 5.777496 8.573193 1.081169 45 H 9.129532 2.740619 11.320887 2.164256 9.571443 46 H 7.305582 4.027154 8.744233 2.147713 6.984471 47 H 10.875705 5.078809 13.146370 3.409895 10.940108 48 H 9.419784 5.892396 11.023352 3.410798 8.786361 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385685 33 H 5.721002 4.889270 6.811796 6.127510 6.989210 34 H 7.010723 6.408494 8.228719 7.720519 8.544556 35 H 6.183986 4.658793 7.121706 5.839206 6.976726 36 H 7.659745 6.338567 8.713616 7.572259 8.678380 37 H 6.511588 5.577204 7.608512 6.821569 7.746665 38 H 6.870218 5.151980 7.714894 6.226500 7.437792 39 H 8.702319 6.877809 9.572992 7.942250 9.238209 40 H 11.146308 10.185181 12.371093 11.508819 12.540439 41 H 11.132317 9.362304 12.046861 10.424755 11.728059 42 H 9.267899 8.513087 10.394509 9.725320 10.605147 43 H 2.929413 4.310478 4.261212 5.311825 5.293570 44 H 9.747154 8.184672 10.470879 9.027916 10.144033 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305284 0.000000 34 H 9.906953 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281753 4.724171 0.000000 36 H 9.953336 2.502550 4.741062 4.523082 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602011 4.033101 2.562089 3.473270 3.482403 39 H 10.377898 4.302692 4.507414 4.623825 3.485572 40 H 13.889916 4.520850 6.126350 4.664969 6.461755 41 H 12.858344 5.800979 6.571343 6.164235 5.526207 42 H 11.887163 4.723761 3.643597 2.545259 6.708982 43 H 6.627853 5.173382 4.588801 5.251768 5.931972 44 H 11.133533 6.856807 4.778918 5.183879 7.047004 45 H 4.583454 6.843947 5.938088 7.036790 6.643075 46 H 4.598775 5.559541 4.387252 5.894433 3.816345 47 H 2.672886 8.958308 7.709234 9.076285 8.137534 48 H 2.673324 8.039365 6.611535 8.245493 6.065115 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120403 4.662392 2.400289 0.000000 40 H 4.973871 6.189571 6.007234 4.954068 0.000000 41 H 4.497754 6.267653 4.736809 2.502193 4.302630 42 H 6.196078 7.014361 4.497941 5.229189 4.223829 43 H 6.849707 5.676363 6.556608 8.259963 9.370429 44 H 7.089790 8.242457 3.651739 4.471453 6.714660 45 H 7.968653 6.712045 7.407867 9.222109 11.204175 46 H 5.511429 4.978067 4.227718 5.849167 9.409811 47 H 9.698670 8.516830 8.751712 10.635856 13.286644 48 H 7.819810 7.242034 6.308699 7.905745 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431049 7.577733 0.000000 44 H 5.418921 4.165960 9.274572 0.000000 45 H 11.589059 9.329960 2.284366 10.237011 0.000000 46 H 8.332395 7.915497 4.775626 7.386226 4.298247 47 H 13.104335 11.234544 4.719092 11.424060 2.460389 48 H 10.350173 10.114545 6.331463 8.977005 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865647 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217269598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674396253 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2115 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000924 -0.000001485 -0.000001227 2 9 0.000000599 -0.000000936 0.000000687 3 9 -0.000000786 0.000000889 0.000002101 4 8 -0.000000474 0.000000699 0.000000227 5 7 0.000000072 -0.000000389 0.000001976 6 7 0.000000144 -0.000000201 -0.000001089 7 7 0.000000042 0.000000105 0.000002093 8 7 0.000000340 -0.000000306 0.000003180 9 7 -0.000000635 0.000000843 -0.000002714 10 6 -0.000000057 -0.000000046 0.000000711 11 6 0.000000140 -0.000000158 -0.000000573 12 6 0.000000521 -0.000000506 0.000000927 13 6 -0.000000205 0.000000304 0.000000771 14 6 -0.000000399 0.000000438 -0.000001054 15 6 0.000000339 -0.000000537 -0.000000916 16 6 0.000000300 -0.000000257 0.000001270 17 6 -0.000000644 0.000001057 0.000001250 18 6 0.000000363 -0.000000573 -0.000001508 19 6 -0.000000054 -0.000000015 0.000001417 20 6 -0.000000892 0.000001211 0.000001638 21 6 0.000000788 -0.000000761 0.000002741 22 6 0.000000963 -0.000001453 -0.000001562 23 6 -0.000000122 0.000000773 0.000001789 24 6 0.000000176 -0.000000387 -0.000001847 25 6 -0.000000229 0.000000330 0.000003401 26 6 0.000000493 -0.000000764 -0.000002309 27 6 -0.000000396 0.000000389 -0.000001498 28 6 0.000000221 -0.000000512 -0.000002506 29 6 -0.000000476 0.000000714 -0.000001712 30 6 -0.000000203 0.000000269 -0.000002292 31 6 -0.000000443 0.000000600 -0.000002535 32 1 0.000000387 -0.000000591 -0.000000516 33 1 0.000000448 -0.000000635 0.000000769 34 1 0.000000715 -0.000001157 0.000000866 35 1 -0.000000635 0.000000943 -0.000001128 36 1 -0.000000540 0.000000761 -0.000000802 37 1 -0.000000258 0.000000321 -0.000001804 38 1 -0.000000395 0.000000771 0.000001106 39 1 -0.000000913 0.000001423 0.000001130 40 1 0.000000379 -0.000000454 0.000001629 41 1 -0.000001196 0.000001831 0.000001844 42 1 0.000000811 -0.000001168 0.000002561 43 1 0.000001267 -0.000001871 -0.000001879 44 1 -0.000000355 0.000000658 0.000003547 45 1 0.000000815 -0.000001380 -0.000002497 46 1 -0.000000501 0.000000737 -0.000001154 47 1 0.000000475 -0.000000809 -0.000002921 48 1 -0.000000912 0.000001284 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001211 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 0.000000044 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 69 DE= 4.18D-11 DEPred=-1.77D-11 R=-2.36D+00 Trust test=-2.36D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00160 0.00261 0.00346 0.00379 0.00599 Eigenvalues --- 0.00734 0.01016 0.01256 0.01448 0.01518 Eigenvalues --- 0.01817 0.01898 0.01927 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02165 0.02174 Eigenvalues --- 0.02184 0.02197 0.02210 0.02217 0.02224 Eigenvalues --- 0.02244 0.02252 0.02262 0.02269 0.02382 Eigenvalues --- 0.02452 0.02484 0.02512 0.02786 0.04041 Eigenvalues --- 0.04863 0.05109 0.05188 0.05582 0.05641 Eigenvalues --- 0.05686 0.05772 0.06083 0.06663 0.06824 Eigenvalues --- 0.07832 0.08058 0.08468 0.09170 0.12661 Eigenvalues --- 0.14128 0.15154 0.15522 0.15952 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16050 0.16090 0.16219 0.16427 0.17135 Eigenvalues --- 0.17442 0.19690 0.20646 0.21671 0.22135 Eigenvalues --- 0.22612 0.22740 0.23178 0.23873 0.24011 Eigenvalues --- 0.24461 0.24660 0.24919 0.24964 0.25006 Eigenvalues --- 0.25226 0.25582 0.25873 0.26590 0.27386 Eigenvalues --- 0.28236 0.28797 0.29824 0.31397 0.32099 Eigenvalues --- 0.32727 0.33629 0.34197 0.34402 0.34447 Eigenvalues --- 0.34462 0.34619 0.34886 0.35223 0.35341 Eigenvalues --- 0.35366 0.35405 0.35466 0.35521 0.35559 Eigenvalues --- 0.35767 0.35900 0.35988 0.36037 0.36371 Eigenvalues --- 0.36968 0.41127 0.41694 0.42321 0.42803 Eigenvalues --- 0.43461 0.44773 0.44816 0.45327 0.46007 Eigenvalues --- 0.46527 0.46531 0.47155 0.47460 0.47624 Eigenvalues --- 0.48950 0.49224 0.49631 0.49842 0.52246 Eigenvalues --- 0.52688 0.53785 0.55168 0.56813 0.60669 Eigenvalues --- 0.63443 0.66571 1.26292 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-3.19692931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59931905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 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2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85076 0.00000 0.00000 0.00001 0.00001 -2.85075 D6 -0.76639 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00001 0.00001 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94364 0.00000 0.00000 0.00001 0.00001 1.94365 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19208 0.00000 0.00000 0.00001 0.00001 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00001 0.00001 -0.93115 D31 1.22560 0.00000 0.00000 0.00001 0.00001 1.22560 D32 -3.00741 0.00000 0.00000 0.00001 0.00001 -3.00740 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84477 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00001 0.00001 1.17422 D37 -2.95222 -0.00000 0.00000 0.00001 0.00001 -2.95222 D38 -0.90205 0.00000 0.00000 0.00001 0.00001 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84209 -0.00000 0.00000 -0.00001 -0.00001 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00001 -0.00001 -2.95201 D42 -2.98730 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89498 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20812 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 -0.00000 0.00000 -0.00000 -0.00000 -3.05334 D49 0.07811 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88130 D64 -1.24756 0.00000 0.00000 0.00002 0.00002 -1.24754 D65 -2.23668 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91768 0.00000 0.00000 0.00002 0.00002 0.91769 D67 -0.15296 0.00000 0.00000 0.00002 0.00002 -0.15294 D68 3.00139 0.00000 0.00000 0.00002 0.00002 3.00140 D69 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 -0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00005 0.00005 -2.96451 D90 0.17929 0.00000 0.00000 0.00005 0.00005 0.17934 D91 0.19230 0.00000 0.00000 0.00006 0.00006 0.19235 D92 -2.94704 0.00000 0.00000 0.00006 0.00006 -2.94698 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000045 0.000004 NO Predicted change in Energy=-1.699547D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641761 2.626066 2 9 0 -3.561105 -1.002389 1.756606 3 9 0 -6.955657 -0.902760 -1.472353 4 8 0 -0.769955 0.268929 -1.209498 5 7 0 -2.130604 1.985612 0.760047 6 7 0 1.554258 -1.071639 0.258289 7 7 0 -1.849539 2.695008 -0.354504 8 7 0 -3.718460 3.485809 0.630238 9 7 0 8.607258 0.942491 -1.740254 10 6 0 -1.496284 -0.218690 -0.105509 11 6 0 -0.874467 -1.586284 0.302048 12 6 0 -1.374054 0.792763 1.062272 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802693 -2.538981 -0.892598 15 6 0 0.487233 -1.411451 0.912909 16 6 0 -3.933903 -0.794977 0.471503 17 6 0 -3.418639 -0.215452 -1.772591 18 6 0 2.653125 -0.967874 1.079332 19 6 0 -5.274816 -0.964043 0.165446 20 6 0 -4.753966 -0.374381 -2.131850 21 6 0 -3.251864 2.459121 1.323180 22 6 0 2.408397 -1.239999 2.402976 23 6 0 -5.662025 -0.746225 -1.150341 24 6 0 3.939739 -0.572673 0.493818 25 6 0 -2.830381 3.583198 -0.386491 26 6 0 5.137021 -0.648917 1.222009 27 6 0 3.977522 -0.103029 -0.828187 28 6 0 6.339015 -0.258851 0.653328 29 6 0 5.174311 0.288214 -1.408358 30 6 0 6.362754 0.213477 -0.667783 31 6 0 7.599846 0.615132 -1.259158 32 1 0 -1.534435 -2.011544 1.065260 33 1 0 -0.322343 1.061070 1.186834 34 1 0 -1.753674 0.384214 1.997437 35 1 0 -0.131606 -2.137489 -1.653273 36 1 0 -1.793628 -2.675205 -1.333725 37 1 0 -0.427023 -3.514989 -0.574547 38 1 0 -0.980842 1.219539 -1.284112 39 1 0 -2.686661 0.069142 -2.520303 40 1 0 -5.989028 -1.252747 0.927850 41 1 0 -5.091601 -0.214725 -3.150110 42 1 0 -3.676745 2.036332 2.222516 43 1 0 3.091391 -1.216005 3.240743 44 1 0 -2.896473 4.326352 -1.168974 45 1 0 5.135855 -1.027438 2.239239 46 1 0 3.050979 -0.047830 -1.389615 47 1 0 7.261734 -0.322071 1.221094 48 1 0 5.196939 0.653459 -2.430150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549465 4.266678 6.301179 0.000000 5 N 4.998522 3.459423 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814224 7 N 5.872974 4.588790 6.345547 2.789691 1.350728 8 N 7.093381 4.630053 5.844645 4.735676 2.188316 9 N 9.346142 12.809357 15.674216 9.416342 11.074353 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395310 3.813933 12 C 3.594299 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121678 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594158 18 C 2.537152 6.251123 9.942033 4.299523 5.631082 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881802 3.502220 5.730213 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042693 5.805714 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618527 11.076301 5.078464 6.592781 25 C 7.018107 5.114140 6.190381 3.988368 2.087228 26 C 4.704354 8.721705 12.391808 6.453451 7.744194 27 C 4.966227 8.020030 10.981299 4.777267 6.647865 28 C 6.078595 9.989116 13.478926 7.367912 8.762617 29 C 6.285155 9.380306 12.188464 5.947623 7.806723 30 C 6.760330 10.287806 13.389301 7.153465 8.792968 31 C 8.185125 11.673818 14.635988 8.377105 10.031803 32 H 2.798063 2.367222 6.087572 3.310515 4.052879 33 H 3.247202 3.882278 7.411394 2.563250 2.075267 34 H 3.287766 2.290737 6.384072 3.356400 2.058564 35 H 4.398897 4.967614 6.937216 2.528888 5.178810 36 H 4.822854 3.933500 5.459608 3.119498 5.120610 37 H 3.893292 4.644340 7.088925 3.852116 5.911001 38 H 5.147902 4.565160 6.343344 0.976575 2.467267 39 H 6.424918 4.494973 4.501902 2.330641 3.839629 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343929 5.199874 2.600570 4.761987 5.375715 42 H 5.775830 3.076405 5.748181 4.832376 2.128835 43 H 2.450050 6.819384 11.102008 6.076156 6.608589 44 H 7.961002 6.115247 6.626660 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960815 8.004243 46 H 4.891116 7.384412 10.043432 3.838270 5.966971 47 H 6.783150 10.857414 14.481923 8.412199 9.682665 48 H 7.108834 9.847542 12.289214 6.102596 8.102152 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602348 10.692811 12.806679 0.000000 10 C 3.188366 2.945577 4.382089 10.300597 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563340 2.419066 3.596581 10.368373 1.549739 13 C 4.629668 3.311499 4.123614 11.727956 1.531760 14 C 3.005470 5.364706 6.864315 10.069078 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528675 16 C 5.499265 4.148116 4.289143 12.852680 2.570415 17 C 5.439415 3.597753 4.422987 12.081559 2.544528 18 C 1.375640 5.978844 7.786789 6.859392 4.379808 19 C 6.830553 5.039001 4.737031 14.141377 3.860864 20 C 6.781786 4.584299 4.858237 13.431671 3.839634 21 C 6.057976 2.199269 1.323619 12.341943 3.506264 22 C 2.314645 6.420124 7.938151 7.768880 4.752063 23 C 7.359678 5.197162 4.985782 14.380966 4.327050 24 C 2.448461 6.701726 8.668212 5.391895 5.480406 25 C 6.427154 1.323615 1.353479 11.816328 4.038950 26 C 3.734119 7.904382 9.791104 4.832196 6.778506 27 C 2.826808 6.481359 8.615968 4.833160 5.522517 28 C 4.869351 8.763185 10.732000 3.509613 7.872062 29 C 4.210902 7.499182 9.667568 3.510463 6.815513 30 C 5.062683 8.584747 10.678197 2.592191 7.890970 31 C 6.457320 9.717775 11.828553 1.163398 9.206832 32 H 3.327860 4.926119 5.931281 10.929372 2.141607 33 H 2.988691 2.716211 4.209842 9.397854 2.164734 34 H 4.010805 3.298573 3.917845 11.028640 2.202753 35 H 2.762651 5.290664 7.049925 9.266152 2.817750 36 H 4.039093 5.459046 6.746868 11.019593 2.762498 37 H 3.254082 6.374640 7.829191 10.141313 3.496985 38 H 3.749030 1.948285 4.036740 9.602941 1.929583 39 H 5.196859 3.505229 4.760686 11.354462 2.707596 40 H 7.575109 5.862131 5.262886 14.999647 4.724600 41 H 7.517907 5.176188 5.465391 13.819753 4.711254 42 H 6.393830 3.227006 2.153618 12.953638 3.906306 43 H 3.358371 7.254972 8.677320 7.739136 5.765311 44 H 7.140336 2.102550 2.149265 12.004695 4.873284 45 H 4.093160 8.329456 10.067631 5.636277 7.080762 46 H 2.450295 5.710490 7.898843 5.654725 4.728185 47 H 5.836449 9.726283 11.636741 3.489861 8.858525 48 H 4.844873 7.624242 9.842384 3.491385 7.138896 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557543 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395259 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827528 20 C 4.737412 4.794627 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400161 5.990755 5.397268 22 C 3.912928 4.498504 6.152174 4.781135 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520191 24 C 4.923491 5.515791 6.979305 5.317817 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135269 26 C 6.153290 6.670687 8.285595 6.582105 4.722026 27 C 5.198007 5.745924 6.965647 5.365488 4.114061 28 C 7.343010 7.795162 9.378954 7.654598 5.969859 29 C 6.559494 7.017098 8.230588 6.632015 5.499622 30 C 7.520444 7.949016 9.357847 7.679205 6.297676 31 C 8.893682 9.271002 10.651384 8.982508 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616068 34 H 2.744123 1.088832 2.862892 4.219210 3.069574 35 H 2.163088 4.183807 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619856 5.707833 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708385 6.236794 5.562463 43 H 4.949856 5.359206 7.150854 5.830837 3.498379 44 H 6.419632 4.447750 4.797360 7.182834 6.978975 45 H 6.339479 6.861290 8.568470 6.881825 4.849361 46 H 4.542873 5.128281 6.104205 4.615587 3.705924 47 H 8.284966 8.708899 10.371857 8.626550 6.868449 48 H 7.024481 7.442739 8.469438 6.967878 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094504 6.831739 4.141345 4.714051 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707784 1.467783 9.228707 9.083719 25 C 4.595904 4.086204 7.275282 5.192042 4.733803 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047274 7.457059 2.478026 9.345288 8.832443 28 C 10.288505 10.054788 3.777563 11.645445 11.437866 29 C 9.363052 8.615401 3.758024 10.640925 9.976631 30 C 10.408462 9.852929 4.267241 11.726630 11.228113 31 C 11.747807 11.061668 5.696007 13.049147 12.424065 32 H 2.755001 3.850918 4.315681 3.987151 4.823608 33 H 4.123103 4.469313 3.602996 5.447138 5.719568 34 H 2.910733 4.164711 4.700099 4.191948 5.160254 35 H 4.557903 3.809600 4.073064 5.580083 4.970292 36 H 3.372666 2.980545 5.339610 4.158636 3.833327 37 H 4.559702 4.612160 4.325554 5.527749 5.568756 38 H 3.982591 2.870656 4.855549 5.030653 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338935 4.593259 7.099251 3.973363 5.092390 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476810 4.611399 7.992606 5.951931 5.145318 45 H 9.243346 9.483326 2.740964 10.615400 10.832426 46 H 7.267088 6.483111 2.664671 8.519186 7.846956 47 H 11.230664 11.092515 4.655797 12.597286 12.474856 48 H 9.689677 8.684214 4.627762 10.909221 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848489 2.536773 9.743061 0.000000 25 C 2.089060 7.647820 5.229300 7.992543 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163928 27 C 7.965991 3.767661 9.666351 1.403456 7.754412 28 C 9.991048 4.412899 12.145604 2.424964 9.996019 29 C 9.120009 4.950958 10.888655 2.425606 8.716435 30 C 10.072126 5.213357 12.072662 2.799705 9.795299 31 C 11.306122 6.618450 13.332005 4.228497 10.879366 32 H 4.796137 4.234464 4.852516 5.688891 5.923529 33 H 3.248882 3.772381 6.102533 4.616788 3.889311 34 H 2.646589 4.486130 5.144084 5.965857 4.132300 35 H 6.302707 4.869318 5.724866 4.861532 6.450922 36 H 5.962122 5.803427 4.326555 6.374328 6.414025 37 H 6.875397 4.699024 5.950027 5.372824 7.496383 38 H 3.673157 5.579505 5.078937 5.530386 3.132636 39 H 4.561121 7.205007 3.375561 7.307942 4.113685 40 H 4.628857 8.526013 2.163880 9.961491 5.923758 41 H 5.526700 9.388179 2.146381 9.745329 5.212957 42 H 1.080777 6.913455 4.802096 8.234448 3.148975 43 H 7.577631 1.081162 9.804315 2.946043 8.441361 44 H 3.134277 8.478487 5.777514 8.573163 1.081169 45 H 9.129573 2.740625 11.320890 2.164255 9.571486 46 H 7.305470 4.027148 8.744223 2.147713 6.984342 47 H 10.875716 5.078811 13.146374 3.409895 10.940122 48 H 9.419670 5.892390 11.023344 3.410798 8.786227 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132637 8.076685 7.510989 8.385687 33 H 5.721010 4.889199 6.811792 6.127441 6.989173 34 H 7.010730 6.408444 8.228716 7.720468 8.544527 35 H 6.183973 4.658833 7.121701 5.839245 6.976742 36 H 7.659734 6.338599 8.713612 7.572292 8.678394 37 H 6.511572 5.577260 7.608507 6.821624 7.746691 38 H 6.870227 5.151933 7.714895 6.226453 7.437769 39 H 8.702328 6.877807 9.573000 7.942248 9.238212 40 H 11.146305 10.185167 12.371088 11.508804 12.540429 41 H 11.132325 9.362307 12.046869 10.424759 11.728066 42 H 9.267904 8.513016 10.394501 9.725243 10.605100 43 H 2.929417 4.310468 4.261212 5.311815 5.293563 44 H 9.747161 8.184580 10.470869 9.027814 10.143974 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303181 3.305284 0.000000 34 H 9.906920 2.580053 1.778741 0.000000 35 H 8.216301 3.061734 4.281749 4.724169 0.000000 36 H 9.953353 2.502550 4.741060 4.523083 1.775829 37 H 9.053023 2.485091 4.904461 4.855809 1.774381 38 H 8.601984 4.033102 2.562090 3.473269 3.482401 39 H 10.377900 4.302690 4.507414 4.623819 3.485580 40 H 13.889906 4.520846 6.126348 4.664963 6.461762 41 H 12.858351 5.800977 6.571344 6.164229 5.526219 42 H 11.887109 4.723772 3.643595 2.545261 6.708989 43 H 6.627846 5.173381 4.588812 5.251778 5.931968 44 H 11.133464 6.856813 4.778917 5.183879 7.047006 45 H 4.583456 6.843936 5.938127 7.036821 6.643042 46 H 4.598775 5.559551 4.387146 5.894359 3.816417 47 H 2.672886 8.958303 7.709246 9.076295 8.137519 48 H 2.673323 8.039374 6.611444 8.245425 6.065173 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120403 4.662395 2.400292 0.000000 40 H 4.973880 6.189574 6.007238 4.954067 0.000000 41 H 4.497759 6.267659 4.736814 2.502194 4.302630 42 H 6.196091 7.014371 4.497942 5.229190 4.223843 43 H 6.849703 5.676355 6.556620 8.259972 9.370423 44 H 7.089796 8.242461 3.651738 4.471460 6.714680 45 H 7.968623 6.711998 7.407893 9.222119 11.204175 46 H 5.511483 4.978155 4.227639 5.849158 9.409793 47 H 9.698656 8.516810 8.751724 10.635867 13.286642 48 H 7.819858 7.242111 6.308631 7.905738 11.833666 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431056 7.577740 0.000000 44 H 5.418936 4.165960 9.274581 0.000000 45 H 11.589066 9.329999 2.284382 10.237054 0.000000 46 H 8.332395 7.915396 4.775614 7.386091 4.298246 47 H 13.104344 11.234555 4.719096 11.424073 2.460391 48 H 10.350176 10.114440 6.331450 8.976860 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217639677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674766830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2980. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2980. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001031 -0.000001547 -0.000001182 2 9 0.000000690 -0.000000958 0.000000862 3 9 -0.000000507 0.000000921 0.000002173 4 8 -0.000000402 0.000000652 0.000000567 5 7 0.000000257 -0.000000375 0.000001943 6 7 0.000000066 -0.000000171 -0.000001224 7 7 -0.000000005 0.000000290 0.000002305 8 7 0.000000268 -0.000000368 0.000003611 9 7 -0.000000674 0.000000812 -0.000002698 10 6 -0.000000072 0.000000098 0.000000396 11 6 0.000000058 -0.000000137 -0.000000568 12 6 0.000000427 -0.000000638 0.000001019 13 6 -0.000000199 0.000000295 0.000000931 14 6 -0.000000352 0.000000519 -0.000001134 15 6 0.000000358 -0.000000502 -0.000000910 16 6 0.000000144 -0.000000197 0.000000955 17 6 -0.000000630 0.000001022 0.000001248 18 6 0.000000382 -0.000000743 -0.000001567 19 6 0.000000119 -0.000000040 0.000001540 20 6 -0.000000764 0.000001276 0.000001600 21 6 0.000000497 -0.000000714 0.000002613 22 6 0.000000859 -0.000001350 -0.000001528 23 6 -0.000000550 0.000000691 0.000001752 24 6 0.000000243 -0.000000333 -0.000001750 25 6 -0.000000034 0.000000140 0.000002938 26 6 0.000000461 -0.000000759 -0.000002261 27 6 -0.000000282 0.000000374 -0.000001594 28 6 0.000000227 -0.000000474 -0.000002469 29 6 -0.000000536 0.000000685 -0.000001820 30 6 -0.000000265 0.000000277 -0.000002291 31 6 -0.000000396 0.000000601 -0.000002529 32 1 0.000000392 -0.000000598 -0.000000514 33 1 0.000000481 -0.000000686 0.000000745 34 1 0.000000789 -0.000001090 0.000000897 35 1 -0.000000662 0.000000900 -0.000001113 36 1 -0.000000517 0.000000765 -0.000000783 37 1 -0.000000259 0.000000313 -0.000001782 38 1 -0.000000481 0.000000721 0.000001066 39 1 -0.000000968 0.000001445 0.000001075 40 1 0.000000329 -0.000000450 0.000001582 41 1 -0.000001192 0.000001835 0.000001819 42 1 0.000000926 -0.000001193 0.000002521 43 1 0.000001198 -0.000001883 -0.000001813 44 1 -0.000000376 0.000000718 0.000003536 45 1 0.000000863 -0.000001315 -0.000002513 46 1 -0.000000523 0.000000707 -0.000001168 47 1 0.000000481 -0.000000799 -0.000002894 48 1 -0.000000900 0.000001261 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003611 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000037 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 70 DE= 4.55D-12 DEPred=-1.70D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00242 0.00355 0.00373 0.00604 Eigenvalues --- 0.00732 0.01018 0.01288 0.01453 0.01518 Eigenvalues --- 0.01815 0.01899 0.01926 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02210 0.02217 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02268 0.02391 Eigenvalues --- 0.02459 0.02485 0.02513 0.02787 0.04043 Eigenvalues --- 0.04863 0.05122 0.05194 0.05595 0.05642 Eigenvalues --- 0.05686 0.05775 0.06109 0.06676 0.06823 Eigenvalues --- 0.07855 0.08067 0.08475 0.09172 0.12658 Eigenvalues --- 0.14248 0.15176 0.15517 0.15954 0.15994 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16048 0.16091 0.16224 0.16426 0.17132 Eigenvalues --- 0.17476 0.19696 0.20632 0.21768 0.22132 Eigenvalues --- 0.22629 0.22746 0.23183 0.23892 0.24007 Eigenvalues --- 0.24473 0.24654 0.24920 0.24966 0.25006 Eigenvalues --- 0.25225 0.25592 0.25877 0.26621 0.27388 Eigenvalues --- 0.28247 0.28818 0.29834 0.31405 0.32148 Eigenvalues --- 0.32741 0.33698 0.34204 0.34411 0.34449 Eigenvalues --- 0.34459 0.34620 0.34885 0.35231 0.35341 Eigenvalues --- 0.35364 0.35408 0.35466 0.35521 0.35561 Eigenvalues --- 0.35761 0.35899 0.35996 0.36037 0.36379 Eigenvalues --- 0.36985 0.41201 0.41714 0.42325 0.42814 Eigenvalues --- 0.43417 0.44802 0.44829 0.45338 0.46047 Eigenvalues --- 0.46525 0.46666 0.47232 0.47466 0.47631 Eigenvalues --- 0.48998 0.49235 0.49688 0.49926 0.52246 Eigenvalues --- 0.52673 0.53816 0.55167 0.56818 0.60774 Eigenvalues --- 0.63462 0.66631 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-3.64284922D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45305 0.54695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 -0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 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2.07322 -0.00000 -0.00000 0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 -0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 0.00000 2.09184 A78 2.08928 -0.00000 -0.00000 0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 0.00000 2.09465 A84 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 -0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00000 0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.872674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626065 2 9 0 -3.561108 -1.002400 1.756599 3 9 0 -6.955652 -0.902761 -1.472368 4 8 0 -0.769953 0.268944 -1.209489 5 7 0 -2.130615 1.985610 0.760063 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849551 2.695014 -0.354484 8 7 0 -3.718479 3.485800 0.630259 9 7 0 8.607267 0.942459 -1.740266 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586278 0.302044 12 6 0 -1.374060 0.792763 1.062283 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802688 -2.538969 -0.892606 15 6 0 0.487235 -1.411446 0.912906 16 6 0 -3.933903 -0.794982 0.471496 17 6 0 -3.418635 -0.215441 -1.772593 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964050 0.165436 20 6 0 -4.753961 -0.374372 -2.131856 21 6 0 -3.251879 2.459111 1.323196 22 6 0 2.408397 -1.239988 2.402975 23 6 0 -5.662021 -0.746225 -1.150351 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830398 3.583199 -0.386468 26 6 0 5.137019 -0.648881 1.222020 27 6 0 3.977532 -0.103072 -0.828204 28 6 0 6.339014 -0.258822 0.653336 29 6 0 5.174324 0.288163 -1.408378 30 6 0 6.362760 0.213461 -0.667791 31 6 0 7.599854 0.615107 -1.259168 32 1 0 -1.534432 -2.011543 1.065255 33 1 0 -0.322350 1.061073 1.186847 34 1 0 -1.753680 0.384207 1.997444 35 1 0 -0.131602 -2.137472 -1.653279 36 1 0 -1.793623 -2.675194 -1.333733 37 1 0 -0.427016 -3.514977 -0.574560 38 1 0 -0.980845 1.219553 -1.284099 39 1 0 -2.686656 0.069160 -2.520301 40 1 0 -5.989028 -1.252760 0.927836 41 1 0 -5.091593 -0.214711 -3.150116 42 1 0 -3.676758 2.036314 2.222529 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896493 4.326357 -1.168948 45 1 0 5.135848 -1.027365 2.239263 46 1 0 3.050994 -0.047901 -1.389642 47 1 0 7.261729 -0.322014 1.221113 48 1 0 5.196956 0.653374 -2.430183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814234 7 N 5.872964 4.588787 6.345544 2.789692 1.350728 8 N 7.093371 4.630048 5.844639 4.735677 2.188316 9 N 9.346143 12.809367 15.674216 9.416348 11.074381 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594290 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121676 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881792 3.502216 5.730210 4.167886 1.341102 22 C 1.712962 6.009096 10.139892 5.042686 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618533 11.076302 5.078464 6.592795 25 C 7.018097 5.114136 6.190375 3.988368 2.087228 26 C 4.704354 8.721706 12.391807 6.453446 7.744189 27 C 4.966229 8.020043 10.981301 4.777279 6.647906 28 C 6.078595 9.989119 13.478925 7.367908 8.762618 29 C 6.285157 9.380319 12.188466 5.947634 7.806766 30 C 6.760331 10.287815 13.389302 7.153469 8.792992 31 C 8.185126 11.673827 14.635988 8.377110 10.031830 32 H 2.798065 2.367222 6.087574 3.310515 4.052877 33 H 3.247192 3.882278 7.411394 2.563248 2.075267 34 H 3.287758 2.290737 6.384073 3.356400 2.058563 35 H 4.398901 4.967612 6.937211 2.528889 5.178811 36 H 4.822857 3.933496 5.459604 3.119501 5.120609 37 H 3.893300 4.644339 7.088923 3.852117 5.911001 38 H 5.147894 4.565159 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839629 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775820 3.076402 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608585 44 H 7.960993 6.115242 6.626652 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960805 8.004220 46 H 4.891118 7.384429 10.043436 3.838292 5.967032 47 H 6.783149 10.857415 14.481921 8.412192 9.682656 48 H 7.108836 9.847559 12.289217 6.102613 8.102211 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692843 12.806716 0.000000 10 C 3.188370 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596580 10.368394 1.549739 13 C 4.629670 3.311497 4.123610 11.727961 1.531760 14 C 3.005466 5.364707 6.864313 10.069067 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499268 4.148113 4.289138 12.852686 2.570415 17 C 5.439415 3.597750 4.422984 12.081560 2.544528 18 C 1.375640 5.978850 7.786796 6.859393 4.379810 19 C 6.830555 5.038998 4.737025 14.141382 3.860864 20 C 6.781786 4.584296 4.858233 13.431671 3.839634 21 C 6.057985 2.199269 1.323619 12.341976 3.506263 22 C 2.314645 6.420120 7.938148 7.768882 4.752060 23 C 7.359679 5.197159 4.985776 14.380967 4.327050 24 C 2.448461 6.701739 8.668228 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816365 4.038949 26 C 3.734121 7.904376 9.791099 4.832196 6.778504 27 C 2.826805 6.481404 8.616014 4.833160 5.522530 28 C 4.869352 8.763187 10.732003 3.509613 7.872062 29 C 4.210900 7.499229 9.667619 3.510463 6.815526 30 C 5.062683 8.584773 10.678226 2.592191 7.890976 31 C 6.457319 9.717805 11.828587 1.163398 9.206840 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988703 2.716212 4.209843 9.397879 2.164734 34 H 4.010813 3.298573 3.917844 11.028661 2.202753 35 H 2.762648 5.290665 7.049923 9.266141 2.817750 36 H 4.039091 5.459046 6.746864 11.019582 2.762498 37 H 3.254075 6.374640 7.829189 10.141295 3.496985 38 H 3.749035 1.948286 4.036741 9.602956 1.929582 39 H 5.196859 3.505228 4.760685 11.354462 2.707596 40 H 7.575111 5.862128 5.262879 14.999653 4.724600 41 H 7.517906 5.176185 5.465387 13.819750 4.711254 42 H 6.393838 3.227006 2.153618 12.953669 3.906305 43 H 3.358371 7.254968 8.677316 7.739140 5.765308 44 H 7.140346 2.102550 2.149265 12.004735 4.873283 45 H 4.093165 8.329432 10.067604 5.636276 7.080755 46 H 2.450289 5.710559 7.898912 5.654725 4.728205 47 H 5.836451 9.726273 11.636732 3.489862 8.858521 48 H 4.844869 7.624309 9.842455 3.491386 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557543 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153293 6.670683 8.285594 6.582112 4.722028 27 C 5.198004 5.745956 6.965656 5.365468 4.114059 28 C 7.343012 7.795164 9.378954 7.654601 5.969860 29 C 6.559491 7.017130 8.230597 6.631995 5.499621 30 C 7.520443 7.949034 9.357851 7.679196 6.297676 31 C 8.893681 9.271021 10.651389 8.982498 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740340 3.883480 2.130571 3.605698 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707833 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708384 6.236791 5.562463 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447750 4.797355 7.182833 6.978976 45 H 6.339485 6.861273 8.568466 6.881843 4.849366 46 H 4.542867 5.128329 6.104219 4.615553 3.705920 47 H 8.284968 8.708893 10.371854 8.626559 6.868451 48 H 7.024476 7.442782 8.469449 6.967849 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094502 6.831746 4.141342 4.714049 22 C 6.644803 7.241503 1.373309 8.007151 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228710 9.083719 25 C 4.595899 4.086200 7.275289 5.192036 4.733797 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363062 8.615405 3.758024 10.640932 9.976633 30 C 10.408468 9.852930 4.267242 11.726634 11.228113 31 C 11.747813 11.061669 5.696008 13.049151 12.424065 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191950 5.160256 35 H 4.557899 3.809596 4.073063 5.580079 4.970287 36 H 3.372662 2.980544 5.339608 4.158632 3.833325 37 H 4.559701 4.612159 4.325551 5.527747 5.568755 38 H 3.982589 2.870654 4.855550 5.030651 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593259 7.099258 3.973362 5.092390 43 H 7.563116 8.277384 2.219313 8.917084 9.545820 44 H 5.476804 4.611394 7.992613 5.951924 5.145311 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848503 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229294 7.992558 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163923 27 C 7.966033 3.767664 9.666355 1.403456 7.754460 28 C 9.991051 4.412899 12.145603 2.424964 9.996021 29 C 9.120055 4.950961 10.888659 2.425607 8.716487 30 C 10.072152 5.213359 12.072664 2.799705 9.795328 31 C 11.306152 6.618452 13.332006 4.228497 10.879400 32 H 4.796135 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772378 6.102533 4.616802 3.889311 34 H 2.646589 4.486129 5.144086 5.965868 4.132300 35 H 6.302706 4.869320 5.724861 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875395 4.699027 5.950026 5.372816 7.496382 38 H 3.673158 5.579500 5.078935 5.530392 3.132637 39 H 4.561120 7.205004 3.375561 7.307941 4.113682 40 H 4.628854 8.526016 2.163879 9.961495 5.923752 41 H 5.526698 9.388177 2.146381 9.745327 5.212952 42 H 1.080777 6.913453 4.802095 8.234461 3.148975 43 H 7.577628 1.081162 9.804315 2.946045 8.441357 44 H 3.134276 8.478484 5.777506 8.573178 1.081169 45 H 9.129548 2.740621 11.320888 2.164256 9.571460 46 H 7.305533 4.027152 8.744229 2.147713 6.984413 47 H 10.875708 5.078810 13.146372 3.409895 10.940112 48 H 9.419732 5.892394 11.023349 3.410798 8.786300 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721005 4.889239 6.811794 6.127480 6.989194 34 H 7.010727 6.408473 8.228719 7.720498 8.544544 35 H 6.183981 4.658811 7.121704 5.839223 6.976734 36 H 7.659740 6.338581 8.713615 7.572274 8.678386 37 H 6.511581 5.577228 7.608510 6.821593 7.746676 38 H 6.870221 5.151959 7.714894 6.226478 7.437782 39 H 8.702324 6.877809 9.572996 7.942250 9.238211 40 H 11.146306 10.185175 12.371091 11.508812 12.540435 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267900 8.513055 10.394504 9.725285 10.605125 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747155 8.184630 10.470872 9.027869 10.144005 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305284 0.000000 34 H 9.906939 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523082 1.775829 37 H 9.053006 2.485091 4.904462 4.855809 1.774381 38 H 8.601999 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623821 3.485577 40 H 13.889911 4.520848 6.126349 4.664965 6.461757 41 H 12.858348 5.800979 6.571343 6.164230 5.526214 42 H 11.887137 4.723769 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588808 5.251776 5.931970 44 H 11.133500 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843942 5.938105 7.036805 6.643061 46 H 4.598775 5.559546 4.387206 5.894401 3.816377 47 H 2.672886 8.958306 7.709239 9.076290 8.137528 48 H 2.673323 8.039369 6.611495 8.245464 6.065141 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400290 0.000000 40 H 4.973875 6.189572 6.007236 4.954067 0.000000 41 H 4.497758 6.267658 4.736811 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229191 4.223841 43 H 6.849705 5.676358 6.556615 8.259968 9.370426 44 H 7.089795 8.242460 3.651739 4.471456 6.714673 45 H 7.968640 6.712025 7.407878 9.222114 11.204174 46 H 5.511453 4.978105 4.227683 5.849164 9.409803 47 H 9.698665 8.516821 8.751717 10.635862 13.286642 48 H 7.819831 7.242068 6.308668 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431053 7.577737 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589063 9.329976 2.284372 10.237028 0.000000 46 H 8.332396 7.915452 4.775621 7.386165 4.298246 47 H 13.104340 11.234547 4.719093 11.424063 2.460390 48 H 10.350175 10.114497 6.331458 8.976939 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215618444 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672745521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000967 -0.000001498 -0.000001201 2 9 0.000000653 -0.000000943 0.000000775 3 9 -0.000000580 0.000000914 0.000002155 4 8 -0.000000457 0.000000686 0.000000441 5 7 0.000000392 -0.000000420 0.000001869 6 7 0.000000128 -0.000000175 -0.000001147 7 7 -0.000000127 0.000000194 0.000002296 8 7 0.000000280 -0.000000227 0.000003308 9 7 -0.000000600 0.000000852 -0.000002727 10 6 -0.000000024 0.000000071 0.000000501 11 6 0.000000117 -0.000000160 -0.000000508 12 6 0.000000404 -0.000000548 0.000000988 13 6 -0.000000172 0.000000288 0.000000911 14 6 -0.000000363 0.000000492 -0.000001099 15 6 0.000000295 -0.000000559 -0.000000944 16 6 0.000000197 -0.000000232 0.000001146 17 6 -0.000000683 0.000001038 0.000001187 18 6 0.000000426 -0.000000658 -0.000001510 19 6 0.000000053 -0.000000028 0.000001481 20 6 -0.000000819 0.000001248 0.000001622 21 6 0.000000592 -0.000000763 0.000002667 22 6 0.000000925 -0.000001392 -0.000001624 23 6 -0.000000404 0.000000723 0.000001734 24 6 0.000000151 -0.000000352 -0.000001806 25 6 -0.000000082 0.000000223 0.000003150 26 6 0.000000467 -0.000000778 -0.000002299 27 6 -0.000000302 0.000000392 -0.000001523 28 6 0.000000272 -0.000000473 -0.000002534 29 6 -0.000000523 0.000000702 -0.000001763 30 6 -0.000000225 0.000000269 -0.000002268 31 6 -0.000000521 0.000000560 -0.000002486 32 1 0.000000386 -0.000000590 -0.000000529 33 1 0.000000468 -0.000000684 0.000000745 34 1 0.000000773 -0.000001124 0.000000907 35 1 -0.000000645 0.000000918 -0.000001130 36 1 -0.000000540 0.000000762 -0.000000798 37 1 -0.000000259 0.000000315 -0.000001787 38 1 -0.000000448 0.000000717 0.000001091 39 1 -0.000000936 0.000001441 0.000001085 40 1 0.000000344 -0.000000449 0.000001598 41 1 -0.000001186 0.000001829 0.000001844 42 1 0.000000857 -0.000001219 0.000002605 43 1 0.000001223 -0.000001879 -0.000001834 44 1 -0.000000368 0.000000677 0.000003563 45 1 0.000000845 -0.000001356 -0.000002499 46 1 -0.000000510 0.000000727 -0.000001155 47 1 0.000000463 -0.000000811 -0.000002919 48 1 -0.000000902 0.000001280 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001209 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 0.000000015 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 71 DE= -3.27D-11 DEPred=-1.87D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 7.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00161 0.00259 0.00349 0.00376 0.00598 Eigenvalues --- 0.00735 0.01013 0.01242 0.01444 0.01518 Eigenvalues --- 0.01817 0.01898 0.01924 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02210 0.02217 0.02223 Eigenvalues --- 0.02244 0.02252 0.02261 0.02269 0.02386 Eigenvalues --- 0.02446 0.02487 0.02511 0.02786 0.04043 Eigenvalues --- 0.04863 0.05125 0.05187 0.05575 0.05642 Eigenvalues --- 0.05686 0.05773 0.06082 0.06663 0.06836 Eigenvalues --- 0.07829 0.08056 0.08467 0.09170 0.12663 Eigenvalues --- 0.14093 0.15129 0.15533 0.15952 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16050 0.16089 0.16217 0.16425 0.17141 Eigenvalues --- 0.17434 0.19733 0.20637 0.21641 0.22133 Eigenvalues --- 0.22607 0.22737 0.23190 0.23882 0.24001 Eigenvalues --- 0.24468 0.24667 0.24922 0.24962 0.25005 Eigenvalues --- 0.25227 0.25584 0.25871 0.26602 0.27391 Eigenvalues --- 0.28247 0.28795 0.29817 0.31400 0.32086 Eigenvalues --- 0.32727 0.33616 0.34198 0.34405 0.34445 Eigenvalues --- 0.34458 0.34619 0.34884 0.35230 0.35341 Eigenvalues --- 0.35366 0.35398 0.35463 0.35520 0.35557 Eigenvalues --- 0.35781 0.35901 0.35986 0.36034 0.36381 Eigenvalues --- 0.36993 0.41109 0.41690 0.42323 0.42802 Eigenvalues --- 0.43538 0.44761 0.44823 0.45323 0.45965 Eigenvalues --- 0.46493 0.46528 0.47124 0.47463 0.47626 Eigenvalues --- 0.48945 0.49231 0.49596 0.49866 0.52246 Eigenvalues --- 0.52692 0.53783 0.55173 0.56851 0.60671 Eigenvalues --- 0.63398 0.66610 1.26307 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.63345964D-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= 1.61459972D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12594 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96454 0.00000 0.00000 0.00002 0.00002 -2.96452 D90 0.17931 0.00000 0.00000 0.00002 0.00002 0.17933 D91 0.19232 0.00000 0.00000 0.00002 0.00002 0.19234 D92 -2.94701 0.00000 0.00000 0.00002 0.00002 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.757933D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626066 2 9 0 -3.561106 -1.002394 1.756603 3 9 0 -6.955655 -0.902760 -1.472359 4 8 0 -0.769954 0.268935 -1.209494 5 7 0 -2.130608 1.985611 0.760053 6 7 0 1.554259 -1.071638 0.258288 7 7 0 -1.849542 2.695010 -0.354496 8 7 0 -3.718467 3.485806 0.630245 9 7 0 8.607261 0.942479 -1.740259 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874467 -1.586282 0.302047 12 6 0 -1.374057 0.792763 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802691 -2.538976 -0.892601 15 6 0 0.487234 -1.411449 0.912908 16 6 0 -3.933903 -0.794980 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653125 -0.967873 1.079332 19 6 0 -5.274816 -0.964046 0.165442 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251870 2.459117 1.323186 22 6 0 2.408397 -1.239995 2.402976 23 6 0 -5.662023 -0.746225 -1.150345 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830387 3.583198 -0.386483 26 6 0 5.137021 -0.648903 1.222013 27 6 0 3.977526 -0.103046 -0.828194 28 6 0 6.339014 -0.258839 0.653331 29 6 0 5.174316 0.288195 -1.408366 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599849 0.615122 -1.259162 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322346 1.061071 1.186840 34 1 0 -1.753677 0.384211 1.997439 35 1 0 -0.131604 -2.137483 -1.653275 36 1 0 -1.793627 -2.675201 -1.333728 37 1 0 -0.427020 -3.514985 -0.574551 38 1 0 -0.980842 1.219544 -1.284106 39 1 0 -2.686659 0.069150 -2.520302 40 1 0 -5.989028 -1.252753 0.927844 41 1 0 -5.091598 -0.214718 -3.150112 42 1 0 -3.676751 2.036325 2.222520 43 1 0 3.091391 -1.216001 3.240744 44 1 0 -2.896479 4.326354 -1.168965 45 1 0 5.135853 -1.027409 2.239248 46 1 0 3.050985 -0.047858 -1.389626 47 1 0 7.261732 -0.322049 1.221101 48 1 0 5.196945 0.653426 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998518 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872970 4.588789 6.345546 2.789691 1.350728 8 N 7.093378 4.630052 5.844642 4.735676 2.188317 9 N 9.346143 12.809361 15.674216 9.416344 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594296 2.913393 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121677 6.393144 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881799 3.502219 5.730211 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042690 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076301 5.078464 6.592786 25 C 7.018103 5.114140 6.190378 3.988367 2.087228 26 C 4.704354 8.721705 12.391807 6.453449 7.744191 27 C 4.966228 8.020035 10.981299 4.777271 6.647880 28 C 6.078595 9.989117 13.478925 7.367910 8.762617 29 C 6.285156 9.380311 12.188464 5.947627 7.806739 30 C 6.760330 10.287809 13.389301 7.153466 8.792977 31 C 8.185125 11.673821 14.635987 8.377107 10.031813 32 H 2.798064 2.367222 6.087573 3.310515 4.052878 33 H 3.247198 3.882278 7.411394 2.563249 2.075267 34 H 3.287764 2.290737 6.384072 3.356400 2.058564 35 H 4.398899 4.967612 6.937214 2.528889 5.178810 36 H 4.822855 3.933498 5.459607 3.119499 5.120609 37 H 3.893295 4.644339 7.088924 3.852117 5.911001 38 H 5.147899 4.565160 6.343343 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375714 42 H 5.775827 3.076405 5.748180 4.832376 2.128835 43 H 2.450050 6.819385 11.102008 6.076153 6.608587 44 H 7.960998 6.115246 6.626657 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960811 8.004234 46 H 4.891117 7.384418 10.043433 3.838278 5.966994 47 H 6.783150 10.857415 14.481922 8.412196 9.682661 48 H 7.108834 9.847548 12.289215 6.102602 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692822 12.806692 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563344 2.419066 3.596581 10.368381 1.549739 13 C 4.629669 3.311499 4.123612 11.727958 1.531760 14 C 3.005469 5.364706 6.864314 10.069074 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289141 12.852682 2.570415 17 C 5.439415 3.597751 4.422985 12.081559 2.544528 18 C 1.375640 5.978845 7.786791 6.859392 4.379809 19 C 6.830554 5.039001 4.737029 14.141379 3.860864 20 C 6.781786 4.584298 4.858234 13.431671 3.839634 21 C 6.057979 2.199269 1.323620 12.341955 3.506263 22 C 2.314645 6.420122 7.938150 7.768881 4.752062 23 C 7.359679 5.197161 4.985779 14.380966 4.327050 24 C 2.448461 6.701730 8.668218 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816340 4.038950 26 C 3.734120 7.904378 9.791101 4.832196 6.778505 27 C 2.826806 6.481375 8.615985 4.833160 5.522522 28 C 4.869351 8.763185 10.732000 3.509613 7.872062 29 C 4.210901 7.499199 9.667587 3.510463 6.815518 30 C 5.062683 8.584756 10.678207 2.592191 7.890972 31 C 6.457319 9.717785 11.828565 1.163398 9.206835 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988696 2.716211 4.209843 9.397864 2.164734 34 H 4.010809 3.298573 3.917845 11.028649 2.202753 35 H 2.762650 5.290664 7.049923 9.266148 2.817750 36 H 4.039092 5.459046 6.746866 11.019588 2.762498 37 H 3.254080 6.374640 7.829190 10.141306 3.496985 38 H 3.749031 1.948285 4.036740 9.602946 1.929582 39 H 5.196859 3.505228 4.760684 11.354461 2.707596 40 H 7.575110 5.862130 5.262884 14.999649 4.724600 41 H 7.517907 5.176187 5.465388 13.819751 4.711254 42 H 6.393833 3.227006 2.153619 12.953650 3.906306 43 H 3.358371 7.254969 8.677318 7.739138 5.765309 44 H 7.140339 2.102550 2.149265 12.004708 4.873283 45 H 4.093162 8.329446 10.067620 5.636277 7.080759 46 H 2.450292 5.710515 7.898869 5.654725 4.728192 47 H 5.836449 9.726278 11.636737 3.489862 8.858523 48 H 4.844871 7.624267 9.842410 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515795 6.979306 5.317815 3.577567 25 C 5.569849 3.465016 4.005100 6.469060 6.135269 26 C 6.153291 6.670685 8.285594 6.582108 4.722027 27 C 5.198005 5.745936 6.965650 5.365480 4.114060 28 C 7.343011 7.795163 9.378954 7.654599 5.969860 29 C 6.559492 7.017111 8.230591 6.632007 5.499622 30 C 7.520444 7.949023 9.357848 7.679201 6.297676 31 C 8.893682 9.271009 10.651385 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708384 6.236793 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419632 4.447749 4.797358 7.182833 6.978975 45 H 6.339482 6.861283 8.568469 6.881832 4.849363 46 H 4.542870 5.128300 6.104210 4.615574 3.705922 47 H 8.284967 8.708896 10.371856 8.626554 6.868450 48 H 7.024479 7.442756 8.469442 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094502 6.831741 4.141344 4.714049 22 C 6.644803 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467783 9.228708 9.083719 25 C 4.595903 4.086202 7.275285 5.192041 4.733799 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047278 7.457060 2.478026 9.345291 8.832443 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615402 3.758024 10.640927 9.976631 30 C 10.408464 9.852929 4.267242 11.726632 11.228112 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164711 4.700102 4.191948 5.160254 35 H 4.557901 3.809599 4.073064 5.580082 4.970290 36 H 3.372664 2.980545 5.339609 4.158634 3.833327 37 H 4.559701 4.612160 4.325553 5.527748 5.568756 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593258 7.099254 3.973362 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611396 7.992608 5.951929 5.145315 45 H 9.243345 9.483324 2.740965 10.615399 10.832425 46 H 7.267093 6.483113 2.664670 8.519190 7.846957 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689681 8.684216 4.627762 10.909224 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848494 2.536774 9.743061 0.000000 25 C 2.089060 7.647818 5.229298 7.992548 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163925 27 C 7.966007 3.767662 9.666352 1.403456 7.754429 28 C 9.991048 4.412899 12.145604 2.424964 9.996018 29 C 9.120026 4.950959 10.888656 2.425607 8.716453 30 C 10.072136 5.213358 12.072663 2.799705 9.795309 31 C 11.306133 6.618451 13.332005 4.228497 10.879378 32 H 4.796136 4.234464 4.852517 5.688891 5.923528 33 H 3.248882 3.772379 6.102532 4.616793 3.889311 34 H 2.646589 4.486130 5.144084 5.965862 4.132300 35 H 6.302706 4.869319 5.724864 4.861531 6.450921 36 H 5.962121 5.803427 4.326554 6.374326 6.414024 37 H 6.875396 4.699025 5.950027 5.372821 7.496382 38 H 3.673156 5.579502 5.078936 5.530388 3.132635 39 H 4.561119 7.205006 3.375561 7.307942 4.113682 40 H 4.628856 8.526014 2.163880 9.961492 5.923757 41 H 5.526698 9.388178 2.146381 9.745328 5.212954 42 H 1.080777 6.913454 4.802094 8.234453 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478485 5.777511 8.573168 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571475 46 H 7.305494 4.027150 8.744225 2.147713 6.984368 47 H 10.875713 5.078811 13.146373 3.409895 10.940116 48 H 9.419693 5.892391 11.023345 3.410798 8.786254 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721008 4.889215 6.811792 6.127456 6.989181 34 H 7.010729 6.408456 8.228718 7.720480 8.544534 35 H 6.183976 4.658824 7.121702 5.839236 6.976739 36 H 7.659736 6.338592 8.713613 7.572285 8.678391 37 H 6.511576 5.577247 7.608509 6.821612 7.746685 38 H 6.870224 5.151943 7.714893 6.226462 7.437773 39 H 8.702326 6.877807 9.572998 7.942248 9.238211 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362306 12.046868 10.424758 11.728065 42 H 9.267903 8.513031 10.394502 9.725259 10.605110 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747157 8.184598 10.470869 9.027833 10.143984 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303190 3.305284 0.000000 34 H 9.906928 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053017 2.485091 4.904461 4.855809 1.774381 38 H 8.601989 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302691 4.507414 4.623819 3.485580 40 H 13.889908 4.520847 6.126348 4.664963 6.461760 41 H 12.858349 5.800978 6.571343 6.164229 5.526217 42 H 11.887120 4.723771 3.643595 2.545261 6.708988 43 H 6.627848 5.173382 4.588810 5.251778 5.931968 44 H 11.133476 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843939 5.938118 7.036815 6.643050 46 H 4.598775 5.559549 4.387170 5.894376 3.816401 47 H 2.672886 8.958304 7.709243 9.076294 8.137522 48 H 2.673323 8.039372 6.611464 8.245441 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400291 0.000000 40 H 4.973878 6.189573 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736813 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229189 4.223843 43 H 6.849704 5.676356 6.556617 8.259971 9.370425 44 H 7.089795 8.242460 3.651738 4.471456 6.714678 45 H 7.968630 6.712009 7.407887 9.222117 11.204175 46 H 5.511471 4.978136 4.227656 5.849160 9.409796 47 H 9.698659 8.516814 8.751720 10.635865 13.286642 48 H 7.819848 7.242094 6.308644 7.905739 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274579 0.000000 45 H 11.589065 9.329990 2.284378 10.237043 0.000000 46 H 8.332395 7.915418 4.775616 7.386118 4.298246 47 H 13.104342 11.234552 4.719095 11.424068 2.460390 48 H 10.350175 10.114462 6.331453 8.976889 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217278372 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674405474 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.55D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001003 -0.000001498 -0.000001173 2 9 0.000000667 -0.000000952 0.000000829 3 9 -0.000000534 0.000000915 0.000002165 4 8 -0.000000435 0.000000651 0.000000527 5 7 0.000000310 -0.000000395 0.000001996 6 7 0.000000058 -0.000000186 -0.000001205 7 7 -0.000000049 0.000000218 0.000002235 8 7 0.000000319 -0.000000390 0.000003465 9 7 -0.000000624 0.000000837 -0.000002718 10 6 -0.000000040 0.000000071 0.000000410 11 6 0.000000085 -0.000000171 -0.000000539 12 6 0.000000423 -0.000000612 0.000001002 13 6 -0.000000197 0.000000289 0.000000926 14 6 -0.000000366 0.000000501 -0.000001111 15 6 0.000000361 -0.000000521 -0.000000945 16 6 0.000000164 -0.000000213 0.000001010 17 6 -0.000000638 0.000001027 0.000001234 18 6 0.000000364 -0.000000681 -0.000001532 19 6 0.000000109 -0.000000035 0.000001524 20 6 -0.000000780 0.000001267 0.000001608 21 6 0.000000495 -0.000000680 0.000002622 22 6 0.000000883 -0.000001404 -0.000001546 23 6 -0.000000502 0.000000706 0.000001753 24 6 0.000000210 -0.000000341 -0.000001773 25 6 -0.000000102 0.000000273 0.000003079 26 6 0.000000532 -0.000000763 -0.000002262 27 6 -0.000000271 0.000000411 -0.000001629 28 6 0.000000254 -0.000000427 -0.000002619 29 6 -0.000000418 0.000000686 -0.000001739 30 6 -0.000000184 0.000000287 -0.000002306 31 6 -0.000000635 0.000000522 -0.000002423 32 1 0.000000396 -0.000000593 -0.000000528 33 1 0.000000486 -0.000000675 0.000000746 34 1 0.000000781 -0.000001100 0.000000908 35 1 -0.000000651 0.000000912 -0.000001124 36 1 -0.000000527 0.000000763 -0.000000792 37 1 -0.000000261 0.000000318 -0.000001786 38 1 -0.000000473 0.000000726 0.000001072 39 1 -0.000000956 0.000001445 0.000001080 40 1 0.000000334 -0.000000450 0.000001585 41 1 -0.000001192 0.000001834 0.000001827 42 1 0.000000916 -0.000001199 0.000002529 43 1 0.000001218 -0.000001887 -0.000001815 44 1 -0.000000365 0.000000691 0.000003551 45 1 0.000000840 -0.000001327 -0.000002490 46 1 -0.000000532 0.000000700 -0.000001163 47 1 0.000000442 -0.000000797 -0.000002898 48 1 -0.000000916 0.000001246 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001208 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 0.000000032 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 72 DE= -2.23D-11 DEPred=-1.76D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00141 0.00245 0.00354 0.00380 0.00602 Eigenvalues --- 0.00731 0.01018 0.01288 0.01452 0.01517 Eigenvalues --- 0.01816 0.01900 0.01927 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02210 0.02217 0.02224 Eigenvalues --- 0.02244 0.02251 0.02261 0.02269 0.02391 Eigenvalues --- 0.02456 0.02484 0.02512 0.02787 0.04043 Eigenvalues --- 0.04864 0.05120 0.05194 0.05595 0.05641 Eigenvalues --- 0.05686 0.05777 0.06108 0.06674 0.06835 Eigenvalues --- 0.07844 0.08067 0.08475 0.09173 0.12663 Eigenvalues --- 0.14200 0.15165 0.15527 0.15954 0.15994 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16011 Eigenvalues --- 0.16050 0.16089 0.16223 0.16427 0.17140 Eigenvalues --- 0.17476 0.19717 0.20642 0.21753 0.22127 Eigenvalues --- 0.22622 0.22746 0.23174 0.23884 0.24015 Eigenvalues --- 0.24482 0.24663 0.24920 0.24968 0.25007 Eigenvalues --- 0.25226 0.25596 0.25875 0.26613 0.27387 Eigenvalues --- 0.28264 0.28816 0.29828 0.31411 0.32143 Eigenvalues --- 0.32735 0.33707 0.34197 0.34390 0.34448 Eigenvalues --- 0.34458 0.34620 0.34882 0.35206 0.35341 Eigenvalues --- 0.35365 0.35409 0.35466 0.35521 0.35559 Eigenvalues --- 0.35772 0.35900 0.35996 0.36034 0.36379 Eigenvalues --- 0.36999 0.41068 0.41660 0.42322 0.42813 Eigenvalues --- 0.43523 0.44812 0.44844 0.45337 0.46047 Eigenvalues --- 0.46527 0.46637 0.47221 0.47465 0.47624 Eigenvalues --- 0.48984 0.49228 0.49685 0.49905 0.52252 Eigenvalues --- 0.52690 0.53806 0.55190 0.56836 0.60740 Eigenvalues --- 0.63436 0.66672 1.26324 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-2.35561468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40904317D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10817 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34437 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 0.00000 0.00000 -0.00002 -0.00002 -2.26061 D15 -0.19207 -0.00000 0.00000 -0.00002 -0.00002 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93116 D31 1.22560 0.00000 0.00000 -0.00001 -0.00001 1.22559 D32 -3.00740 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00001 -0.00001 -3.00153 D34 -0.84478 0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17422 -0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00001 0.00001 1.23887 D40 -0.84210 -0.00000 0.00000 0.00001 0.00001 -0.84209 D41 -2.95201 0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00001 0.00001 1.21492 D44 -0.89499 0.00000 0.00000 0.00001 0.00001 -0.89498 D45 -0.88421 0.00000 0.00000 0.00001 0.00001 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00003 -0.00003 1.88126 D64 -1.24754 -0.00000 0.00000 -0.00003 -0.00003 -1.24757 D65 -2.23666 -0.00000 0.00000 -0.00003 -0.00003 -2.23669 D66 0.91769 -0.00000 0.00000 -0.00003 -0.00003 0.91766 D67 -0.15295 -0.00000 0.00000 -0.00003 -0.00003 -0.15298 D68 3.00140 -0.00000 0.00000 -0.00003 -0.00003 3.00137 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00008 -0.00008 -2.96460 D90 0.17933 -0.00000 0.00000 -0.00008 -0.00008 0.17925 D91 0.19234 -0.00000 0.00000 -0.00008 -0.00008 0.19226 D92 -2.94699 -0.00000 0.00000 -0.00008 -0.00008 -2.94708 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00001 0.00001 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000430 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.531558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641716 2.626065 2 9 0 -3.561115 -1.002417 1.756587 3 9 0 -6.955639 -0.902768 -1.472402 4 8 0 -0.769950 0.268979 -1.209466 5 7 0 -2.130639 1.985608 0.760099 6 7 0 1.554268 -1.071632 0.258282 7 7 0 -1.849577 2.695030 -0.354436 8 7 0 -3.718527 3.485772 0.630299 9 7 0 8.607288 0.942386 -1.740294 10 6 0 -1.496286 -0.218668 -0.105495 11 6 0 -0.874459 -1.586265 0.302039 12 6 0 -1.374074 0.792764 1.062306 13 6 0 -2.971535 -0.418611 -0.465980 14 6 0 -0.802677 -2.538941 -0.892623 15 6 0 0.487240 -1.411431 0.912903 16 6 0 -3.933904 -0.794988 0.471484 17 6 0 -3.418625 -0.215419 -1.772596 18 6 0 2.653132 -0.967856 1.079328 19 6 0 -5.274813 -0.964063 0.165412 20 6 0 -4.753947 -0.374355 -2.131869 21 6 0 -3.251917 2.459082 1.323228 22 6 0 2.408397 -1.239959 2.402976 23 6 0 -5.662011 -0.746226 -1.150375 24 6 0 3.939751 -0.572674 0.493810 25 6 0 -2.830439 3.583199 -0.386419 26 6 0 5.137017 -0.648810 1.222040 27 6 0 3.977556 -0.103159 -0.828240 28 6 0 6.339014 -0.258770 0.653350 29 6 0 5.174350 0.288057 -1.408420 30 6 0 6.362775 0.213424 -0.667808 31 6 0 7.599873 0.615050 -1.259191 32 1 0 -1.534424 -2.011542 1.065244 33 1 0 -0.322367 1.061083 1.186876 34 1 0 -1.753691 0.384194 1.997463 35 1 0 -0.131593 -2.137432 -1.653292 36 1 0 -1.793611 -2.675167 -1.333751 37 1 0 -0.426998 -3.514951 -0.574587 38 1 0 -0.980853 1.219586 -1.284070 39 1 0 -2.686643 0.069195 -2.520297 40 1 0 -5.989029 -1.252787 0.927804 41 1 0 -5.091574 -0.214684 -3.150130 42 1 0 -3.676796 2.036267 2.222551 43 1 0 3.091387 -1.215962 3.240747 44 1 0 -2.896538 4.326366 -1.168889 45 1 0 5.135836 -1.027221 2.239311 46 1 0 3.051026 -0.048041 -1.389697 47 1 0 7.261720 -0.321907 1.221148 48 1 0 5.196994 0.653199 -2.430249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549438 4.266676 6.301180 0.000000 5 N 4.998486 3.459414 6.050405 2.945756 0.000000 6 N 2.562240 5.330746 8.685753 3.058351 4.814257 7 N 5.872938 4.588779 6.345539 2.789694 1.350727 8 N 7.093346 4.630027 5.844616 4.735674 2.188317 9 N 9.346145 12.809390 15.674216 9.416361 11.074446 10 C 3.816977 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110419 6.371542 2.395308 3.813933 12 C 3.594266 2.913391 6.360302 2.408375 1.444506 13 C 4.996785 2.372390 4.137677 2.423330 2.826773 14 C 3.952543 4.121674 6.393133 2.825929 4.996651 15 C 1.749683 4.155511 7.832296 2.984754 4.291447 16 C 5.232138 1.354064 3.594606 3.737409 3.326677 17 C 6.231263 3.618673 3.615665 2.750861 3.594158 18 C 2.537153 6.251139 9.942034 4.299515 5.631103 19 C 6.550695 2.338817 2.347631 4.868724 4.352016 20 C 7.391090 4.115507 2.358297 4.139679 4.562308 21 C 5.881768 3.502197 5.730196 4.167883 1.341102 22 C 1.712961 6.009103 10.139892 5.042669 5.805701 23 C 7.502191 3.595807 1.342266 4.996639 4.856277 24 C 3.976362 7.618548 11.076302 5.078465 6.592825 25 C 7.018071 5.114121 6.190358 3.988368 2.087228 26 C 4.704354 8.721713 12.391805 6.453434 7.744183 27 C 4.966232 8.020072 10.981305 4.777303 6.647993 28 C 6.078596 9.989129 13.478923 7.367902 8.762628 29 C 6.285160 9.380348 12.188469 5.947659 7.806857 30 C 6.760333 10.287835 13.389302 7.153478 8.793045 31 C 8.185128 11.673849 14.635988 8.377121 10.031890 32 H 2.798068 2.367226 6.087577 3.310514 4.052875 33 H 3.247163 3.882279 7.411394 2.563243 2.075267 34 H 3.287733 2.290741 6.384081 3.356399 2.058564 35 H 4.398910 4.967610 6.937198 2.528892 5.178812 36 H 4.822867 3.933490 5.459593 3.119507 5.120607 37 H 3.893320 4.644339 7.088915 3.852118 5.911001 38 H 5.147874 4.565155 6.343337 0.976575 2.467271 39 H 6.424904 4.494973 4.501902 2.330644 3.839632 40 H 6.968560 2.577660 2.611099 5.841445 5.040090 41 H 8.343921 5.199874 2.600571 4.761989 5.375715 42 H 5.775796 3.076379 5.748166 4.832371 2.128834 43 H 2.450047 6.819392 11.102008 6.076131 6.608571 44 H 7.960967 6.115227 6.626632 4.581093 3.128378 45 H 4.437414 8.710373 12.648955 6.960784 8.004178 46 H 4.891122 7.384466 10.043443 3.838338 5.967160 47 H 6.783149 10.857419 14.481917 8.412179 9.682644 48 H 7.108839 9.847595 12.289222 6.102651 8.102335 6 7 8 9 10 6 N 0.000000 7 N 5.113641 0.000000 8 N 6.979305 2.255649 0.000000 9 N 7.602346 10.692914 12.806805 0.000000 10 C 3.188379 2.945577 4.382081 10.300623 0.000000 11 C 2.483038 4.439741 5.824263 10.023409 1.556622 12 C 3.563371 2.419066 3.596580 10.368440 1.549739 13 C 4.629675 3.311494 4.123595 11.727973 1.531759 14 C 3.005456 5.364709 6.864303 10.069043 2.546435 15 C 1.297128 4.891818 6.461497 8.860875 2.528674 16 C 5.499275 4.148107 4.289117 12.852702 2.570415 17 C 5.439415 3.597749 4.422970 12.081562 2.544528 18 C 1.375641 5.978863 7.786814 6.859393 4.379813 19 C 6.830559 5.038992 4.737001 14.141393 3.860863 20 C 6.781784 4.584294 4.858215 13.431670 3.839633 21 C 6.058008 2.199269 1.323619 12.342053 3.506257 22 C 2.314644 6.420109 7.938143 7.768885 4.752053 23 C 7.359680 5.197154 4.985754 14.380971 4.327050 24 C 2.448461 6.701771 8.668266 5.391895 5.480418 25 C 6.427188 1.323615 1.353480 11.816450 4.038945 26 C 3.734126 7.904369 9.791098 4.832195 6.778501 27 C 2.826799 6.481499 8.616116 4.833160 5.522558 28 C 4.869355 8.763196 10.732021 3.509612 7.872064 29 C 4.210895 7.499330 9.667731 3.510463 6.815553 30 C 5.062682 8.584830 10.678296 2.592191 7.890991 31 C 6.457318 9.717870 11.828668 1.163398 9.206856 32 H 3.327858 4.926118 5.931269 10.929367 2.141607 33 H 2.988731 2.716211 4.209846 9.397933 2.164733 34 H 4.010832 3.298573 3.917844 11.028704 2.202755 35 H 2.762639 5.290669 7.049916 9.266116 2.817750 36 H 4.039083 5.459048 6.746849 11.019559 2.762499 37 H 3.254059 6.374642 7.829179 10.141255 3.496985 38 H 3.749049 1.948291 4.036740 9.602991 1.929582 39 H 5.196857 3.505230 4.760676 11.354460 2.707597 40 H 7.575118 5.862121 5.262854 14.999667 4.724600 41 H 7.517902 5.176184 5.465371 13.819742 4.711254 42 H 6.393858 3.227005 2.153619 12.953743 3.906297 43 H 3.358371 7.254952 8.677308 7.739147 5.765299 44 H 7.140369 2.102550 2.149266 12.004826 4.873279 45 H 4.093174 8.329387 10.067561 5.636274 7.080743 46 H 2.450277 5.710702 7.899055 5.654725 4.728249 47 H 5.836455 9.726259 11.636725 3.489861 8.858517 48 H 4.844862 7.624450 9.842609 3.491386 7.138952 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904933 3.062968 0.000000 15 C 1.502646 2.888821 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834937 4.485685 17 C 3.557542 3.637759 1.395858 3.607810 4.888571 18 C 3.664766 4.395277 5.858885 4.277793 2.217103 19 C 4.446224 4.371112 2.449747 4.857950 5.827532 20 C 4.737410 4.794629 2.440110 4.672655 6.149488 21 C 4.802079 2.524082 3.400147 5.990744 5.397271 22 C 3.912928 4.498493 6.152169 4.781141 2.437327 23 C 5.073049 5.064667 2.795423 5.185885 6.520192 24 C 4.923491 5.515827 6.979313 5.317802 3.577567 25 C 5.569846 3.465015 4.005087 6.469054 6.135272 26 C 6.153297 6.670679 8.285591 6.582123 4.722032 27 C 5.197998 5.746023 6.965674 5.365426 4.114056 28 C 7.343015 7.795172 9.378954 7.654604 5.969863 29 C 6.559485 7.017198 8.230615 6.631954 5.499618 30 C 7.520442 7.949073 9.357860 7.679176 6.297675 31 C 8.893679 9.271065 10.651399 8.982475 7.708058 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616075 34 H 2.744124 1.088832 2.862899 4.219211 3.069579 35 H 2.163089 4.183811 3.525525 1.090954 2.737770 36 H 2.169414 4.235994 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009212 1.093104 2.733725 38 H 3.224881 2.417081 2.704769 3.783055 3.728838 39 H 3.740339 3.883482 2.130571 3.605694 4.904350 40 H 5.163488 5.049770 3.426916 5.645033 6.478229 41 H 5.619854 5.707835 3.426486 5.375235 7.004541 42 H 4.966306 2.862690 3.708371 6.236778 5.562463 43 H 4.949855 5.359190 7.150847 5.830844 3.498378 44 H 6.419629 4.447749 4.797344 7.182828 6.978978 45 H 6.339496 6.861240 8.568458 6.881877 4.849374 46 H 4.542856 5.128429 6.104246 4.615484 3.705914 47 H 8.284973 8.708884 10.371850 8.626573 6.868454 48 H 7.024467 7.442873 8.469474 6.967790 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617281 6.750249 0.000000 19 C 1.385749 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094989 2.428283 0.000000 21 C 3.432135 4.094493 6.831764 4.141325 4.714038 22 C 6.644805 7.241495 1.373309 8.007154 8.521341 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876825 7.707783 1.467784 9.228717 9.083716 25 C 4.595884 4.086190 7.275305 5.192019 4.733784 26 C 9.103093 9.074948 2.508354 10.470054 10.447736 27 C 8.047304 7.457070 2.478027 9.345310 8.832448 28 C 10.288511 10.054781 3.777564 11.645450 11.437858 29 C 9.363083 8.615412 3.758024 10.640947 9.976635 30 C 10.408481 9.852931 4.267243 11.726644 11.228111 31 C 11.747827 11.061670 5.696008 13.049161 12.424063 32 H 2.755006 3.850922 4.315682 3.987156 4.823613 33 H 4.123104 4.469311 3.603020 5.447139 5.719567 34 H 2.910741 4.164718 4.700117 4.191957 5.160263 35 H 4.557893 3.809585 4.073060 5.580070 4.970275 36 H 3.372654 2.980539 5.339605 4.158621 3.833317 37 H 4.559698 4.612154 4.325544 5.527742 5.568748 38 H 3.982586 2.870650 4.855553 5.030647 4.182780 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648184 1.083839 3.414479 41 H 3.846171 2.167108 8.856413 3.404110 1.084593 42 H 3.338914 4.593250 7.099275 3.973343 5.092379 43 H 7.563118 8.277375 2.219314 8.917086 9.545814 44 H 5.476789 4.611382 7.992628 5.951906 5.145296 45 H 9.243340 9.483313 2.740968 10.615397 10.832417 46 H 7.267130 6.483133 2.664670 8.519216 7.846968 47 H 11.230664 11.092503 4.655797 12.597286 12.474844 48 H 9.689716 8.684232 4.627762 10.909249 10.008303 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711823 8.831849 0.000000 24 C 7.848539 2.536775 9.743064 0.000000 25 C 2.089060 7.647808 5.229278 7.992594 0.000000 26 C 8.946700 3.031408 11.056982 1.403410 9.163918 27 C 7.966126 3.767669 9.666362 1.403456 7.754562 28 C 9.991067 4.412899 12.145602 2.424965 9.996035 29 C 9.120154 4.950966 10.888666 2.425607 8.716599 30 C 10.072214 5.213362 12.072667 2.799706 9.795394 31 C 11.306223 6.618455 13.332009 4.228497 10.879478 32 H 4.796125 4.234466 4.852522 5.688891 5.923521 33 H 3.248886 3.772368 6.102533 4.616833 3.889313 34 H 2.646589 4.486122 5.144094 5.965891 4.132300 35 H 6.302700 4.869323 5.724849 4.861518 6.450919 36 H 5.962106 5.803431 4.326541 6.374315 6.414015 37 H 6.875386 4.699035 5.950019 5.372799 7.496377 38 H 3.673157 5.579487 5.078931 5.530406 3.132637 39 H 4.561115 7.204993 3.375561 7.307936 4.113676 40 H 4.628836 8.526022 2.163879 9.961505 5.923734 41 H 5.526689 9.388169 2.146381 9.745321 5.212940 42 H 1.080777 6.913449 4.802081 8.234495 3.148975 43 H 7.577620 1.081162 9.804314 2.946049 8.441344 44 H 3.134276 8.478474 5.777488 8.573215 1.081169 45 H 9.129508 2.740615 11.320885 2.164256 9.571414 46 H 7.305663 4.027158 8.744241 2.147713 6.984562 47 H 10.875701 5.078808 13.146369 3.409895 10.940101 48 H 9.419867 5.892400 11.023360 3.410798 8.786457 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.811002 6.132629 8.076689 7.510980 8.385684 33 H 5.721000 4.889323 6.811803 6.127563 6.989242 34 H 7.010723 6.408533 8.228726 7.720559 8.544580 35 H 6.183994 4.658764 7.121709 5.839177 6.976713 36 H 7.659751 6.338543 8.713618 7.572235 8.678368 37 H 6.511597 5.577164 7.608513 6.821528 7.746644 38 H 6.870212 5.152014 7.714894 6.226534 7.437809 39 H 8.702314 6.877813 9.572988 7.942253 9.238208 40 H 11.146312 10.185193 12.371097 11.508830 12.540447 41 H 11.132313 9.362303 12.046856 10.424754 11.728056 42 H 9.267900 8.513141 10.394520 9.725378 10.605184 43 H 2.929410 4.310485 4.261211 5.311832 5.293574 44 H 9.747150 8.184736 10.470886 9.027987 10.144075 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784547 0.000000 33 H 8.303256 3.305284 0.000000 34 H 9.906979 2.580051 1.778741 0.000000 35 H 8.216267 3.061735 4.281757 4.724173 0.000000 36 H 9.953322 2.502549 4.741063 4.523081 1.775829 37 H 9.052969 2.485091 4.904465 4.855809 1.774381 38 H 8.602031 4.033101 2.562089 3.473271 3.482403 39 H 10.377897 4.302694 4.507413 4.623826 3.485567 40 H 13.889925 4.520852 6.126351 4.664972 6.461749 41 H 12.858340 5.800982 6.571342 6.164237 5.526200 42 H 11.887205 4.723756 3.643598 2.545259 6.708978 43 H 6.627857 5.173383 4.588794 5.251765 5.931974 44 H 11.133583 6.856806 4.778919 5.183879 7.047003 45 H 4.583453 6.843953 5.938065 7.036773 6.643097 46 H 4.598774 5.559535 4.387329 5.894488 3.816294 47 H 2.672885 8.958311 7.709229 9.076282 8.137544 48 H 2.673323 8.039360 6.611603 8.245545 6.065074 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819332 0.000000 39 H 3.120404 4.662390 2.400287 0.000000 40 H 4.973864 6.189568 6.007233 4.954067 0.000000 41 H 4.497751 6.267651 4.736807 2.502193 4.302630 42 H 6.196069 7.014356 4.497941 5.229185 4.223821 43 H 6.849709 5.676368 6.556599 8.259956 9.370433 44 H 7.089788 8.242455 3.651739 4.471449 6.714653 45 H 7.968672 6.712075 7.407850 9.222103 11.204176 46 H 5.511391 4.978004 4.227775 5.849175 9.409826 47 H 9.698679 8.516842 8.751704 10.635850 13.286646 48 H 7.819775 7.241978 6.308749 7.905751 11.833698 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431045 7.577731 0.000000 44 H 5.418914 4.165960 9.274564 0.000000 45 H 11.589055 9.329937 2.284354 10.236980 0.000000 46 H 8.332396 7.915571 4.775634 7.386319 4.298247 47 H 13.104329 11.234542 4.719089 11.424051 2.460388 48 H 10.350173 10.114622 6.331472 8.977107 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865653 0.0628934 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214722420 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671848889 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2628. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3090 1661. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000917 -0.000001503 -0.000001263 2 9 0.000000598 -0.000000944 0.000000717 3 9 -0.000000893 0.000000881 0.000002070 4 8 -0.000000486 0.000000704 0.000000092 5 7 -0.000000322 -0.000000300 0.000001991 6 7 0.000000064 -0.000000236 -0.000001026 7 7 0.000000222 0.000000109 0.000001958 8 7 0.000000313 -0.000000333 0.000003253 9 7 -0.000000732 0.000000803 -0.000002673 10 6 -0.000000095 -0.000000108 0.000000872 11 6 0.000000157 -0.000000068 -0.000000630 12 6 0.000000632 -0.000000543 0.000000860 13 6 -0.000000171 0.000000351 0.000000683 14 6 -0.000000398 0.000000420 -0.000001028 15 6 0.000000416 -0.000000515 -0.000000960 16 6 0.000000343 -0.000000252 0.000001320 17 6 -0.000000632 0.000001074 0.000001264 18 6 0.000000357 -0.000000536 -0.000001537 19 6 -0.000000219 -0.000000013 0.000001303 20 6 -0.000000966 0.000001177 0.000001644 21 6 0.000000972 -0.000000819 0.000002798 22 6 0.000000955 -0.000001483 -0.000001460 23 6 0.000000105 0.000000791 0.000001879 24 6 0.000000245 -0.000000406 -0.000001864 25 6 -0.000000210 0.000000266 0.000003433 26 6 0.000000478 -0.000000752 -0.000002325 27 6 -0.000000471 0.000000375 -0.000001448 28 6 0.000000135 -0.000000537 -0.000002469 29 6 -0.000000443 0.000000706 -0.000001691 30 6 -0.000000236 0.000000263 -0.000002297 31 6 -0.000000215 0.000000692 -0.000002651 32 1 0.000000373 -0.000000600 -0.000000472 33 1 0.000000443 -0.000000616 0.000000780 34 1 0.000000672 -0.000001186 0.000000841 35 1 -0.000000646 0.000000943 -0.000001104 36 1 -0.000000547 0.000000749 -0.000000811 37 1 -0.000000255 0.000000314 -0.000001818 38 1 -0.000000363 0.000000797 0.000001137 39 1 -0.000000903 0.000001422 0.000001144 40 1 0.000000421 -0.000000451 0.000001643 41 1 -0.000001195 0.000001829 0.000001859 42 1 0.000000766 -0.000001123 0.000002523 43 1 0.000001299 -0.000001847 -0.000001899 44 1 -0.000000364 0.000000664 0.000003535 45 1 0.000000802 -0.000001392 -0.000002494 46 1 -0.000000507 0.000000745 -0.000001162 47 1 0.000000505 -0.000000811 -0.000002912 48 1 -0.000000919 0.000001299 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001216 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 0.000000067 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 73 DE= 5.78D-11 DEPred=-2.53D-11 R=-2.28D+00 Trust test=-2.28D+00 RLast= 1.83D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00137 0.00256 0.00350 0.00382 0.00601 Eigenvalues --- 0.00734 0.01013 0.01260 0.01447 0.01517 Eigenvalues --- 0.01818 0.01899 0.01927 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02166 0.02174 Eigenvalues --- 0.02184 0.02197 0.02211 0.02218 0.02224 Eigenvalues --- 0.02244 0.02251 0.02261 0.02269 0.02391 Eigenvalues --- 0.02452 0.02486 0.02511 0.02786 0.04041 Eigenvalues --- 0.04864 0.05123 0.05183 0.05581 0.05642 Eigenvalues --- 0.05686 0.05777 0.06090 0.06667 0.06846 Eigenvalues --- 0.07833 0.08064 0.08467 0.09172 0.12677 Eigenvalues --- 0.14116 0.15140 0.15541 0.15955 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16057 0.16091 0.16220 0.16428 0.17153 Eigenvalues --- 0.17457 0.19740 0.20662 0.21666 0.22126 Eigenvalues --- 0.22608 0.22741 0.23192 0.23859 0.24019 Eigenvalues --- 0.24474 0.24679 0.24921 0.24965 0.25005 Eigenvalues --- 0.25226 0.25596 0.25874 0.26610 0.27392 Eigenvalues --- 0.28273 0.28800 0.29823 0.31406 0.32097 Eigenvalues --- 0.32729 0.33647 0.34200 0.34405 0.34446 Eigenvalues --- 0.34461 0.34619 0.34883 0.35239 0.35340 Eigenvalues --- 0.35366 0.35403 0.35463 0.35521 0.35558 Eigenvalues --- 0.35786 0.35900 0.35993 0.36025 0.36403 Eigenvalues --- 0.37012 0.41119 0.41693 0.42327 0.42802 Eigenvalues --- 0.43637 0.44762 0.44849 0.45327 0.45961 Eigenvalues --- 0.46527 0.46567 0.47156 0.47467 0.47613 Eigenvalues --- 0.48980 0.49223 0.49650 0.49898 0.52255 Eigenvalues --- 0.52733 0.53784 0.55196 0.56874 0.60722 Eigenvalues --- 0.63402 0.66656 1.26335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-6.55969379D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45339 0.54661 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 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3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.979775D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626065 2 9 0 -3.561109 -1.002408 1.756595 3 9 0 -6.955650 -0.902762 -1.472376 4 8 0 -0.769953 0.268952 -1.209484 5 7 0 -2.130621 1.985609 0.760071 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849556 2.695017 -0.354473 8 7 0 -3.718486 3.485797 0.630271 9 7 0 8.607271 0.942443 -1.740273 10 6 0 -1.496286 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374064 0.792762 1.062288 13 6 0 -2.971538 -0.418620 -0.465979 14 6 0 -0.802685 -2.538963 -0.892610 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794985 0.471493 17 6 0 -3.418633 -0.215435 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964054 0.165430 20 6 0 -4.753958 -0.374366 -2.131859 21 6 0 -3.251886 2.459106 1.323205 22 6 0 2.408396 -1.239983 2.402975 23 6 0 -5.662019 -0.746225 -1.150357 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583201 -0.386455 26 6 0 5.137018 -0.648859 1.222026 27 6 0 3.977538 -0.103097 -0.828215 28 6 0 6.339013 -0.258804 0.653341 29 6 0 5.174330 0.288133 -1.408389 30 6 0 6.362763 0.213453 -0.667795 31 6 0 7.599858 0.615095 -1.259174 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322355 1.061074 1.186855 34 1 0 -1.753685 0.384203 1.997447 35 1 0 -0.131600 -2.137463 -1.653283 36 1 0 -1.793620 -2.675188 -1.333738 37 1 0 -0.427011 -3.514972 -0.574567 38 1 0 -0.980846 1.219560 -1.284092 39 1 0 -2.686654 0.069170 -2.520300 40 1 0 -5.989028 -1.252769 0.927827 41 1 0 -5.091590 -0.214701 -3.150119 42 1 0 -3.676766 2.036306 2.222535 43 1 0 3.091389 -1.215989 3.240744 44 1 0 -2.896499 4.326362 -1.168932 45 1 0 5.135844 -1.027321 2.239278 46 1 0 3.051003 -0.047942 -1.389658 47 1 0 7.261725 -0.321979 1.221124 48 1 0 5.196966 0.653324 -2.430201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998506 3.459423 6.050406 2.945756 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814239 7 N 5.872958 4.588788 6.345543 2.789692 1.350728 8 N 7.093366 4.630049 5.844638 4.735677 2.188316 9 N 9.346144 12.809372 15.674216 9.416351 11.074396 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594285 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251130 9.942034 4.299520 5.631092 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562306 21 C 5.881787 3.502217 5.730210 4.167887 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078465 6.592801 25 C 7.018091 5.114137 6.190374 3.988369 2.087228 26 C 4.704354 8.721707 12.391807 6.453443 7.744184 27 C 4.966230 8.020050 10.981303 4.777286 6.647928 28 C 6.078595 9.989121 13.478925 7.367906 8.762618 29 C 6.285158 9.380327 12.188467 5.947641 7.806789 30 C 6.760331 10.287820 13.389302 7.153471 8.793003 31 C 8.185127 11.673833 14.635988 8.377113 10.031843 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290738 6.384073 3.356400 2.058563 35 H 4.398903 4.967610 6.937208 2.528890 5.178811 36 H 4.822859 3.933493 5.459603 3.119502 5.120609 37 H 3.893304 4.644337 7.088923 3.852117 5.911001 38 H 5.147889 4.565159 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775816 3.076403 5.748180 4.832376 2.128835 43 H 2.450049 6.819388 11.102009 6.076146 6.608582 44 H 7.960987 6.115243 6.626652 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960799 8.004206 46 H 4.891120 7.384439 10.043438 3.838305 5.967067 47 H 6.783149 10.857415 14.481920 8.412188 9.682649 48 H 7.108837 9.847568 12.289219 6.102624 8.102243 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692857 12.806734 0.000000 10 C 3.188372 2.945577 4.382088 10.300609 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368405 1.549739 13 C 4.629671 3.311497 4.123610 11.727964 1.531760 14 C 3.005464 5.364707 6.864313 10.069062 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148113 4.289139 12.852690 2.570415 17 C 5.439415 3.597749 4.422984 12.081560 2.544528 18 C 1.375641 5.978852 7.786799 6.859393 4.379810 19 C 6.830556 5.038998 4.737026 14.141384 3.860864 20 C 6.781786 4.584295 4.858232 13.431671 3.839634 21 C 6.057990 2.199269 1.323619 12.341992 3.506263 22 C 2.314644 6.420117 7.938146 7.768883 4.752059 23 C 7.359680 5.197158 4.985776 14.380968 4.327050 24 C 2.448461 6.701745 8.668235 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816381 4.038949 26 C 3.734123 7.904370 9.791093 4.832196 6.778503 27 C 2.826803 6.481428 8.616039 4.833160 5.522538 28 C 4.869353 8.763185 10.732002 3.509612 7.872062 29 C 4.210899 7.499254 9.667646 3.510463 6.815533 30 C 5.062683 8.584784 10.678240 2.592191 7.890980 31 C 6.457319 9.717818 11.828603 1.163398 9.206843 32 H 3.327859 4.926118 5.931279 10.929369 2.141607 33 H 2.988709 2.716212 4.209843 9.397892 2.164734 34 H 4.010819 3.298573 3.917844 11.028672 2.202753 35 H 2.762647 5.290666 7.049923 9.266135 2.817750 36 H 4.039089 5.459047 6.746864 11.019577 2.762498 37 H 3.254072 6.374640 7.829189 10.141286 3.496985 38 H 3.749037 1.948287 4.036742 9.602963 1.929582 39 H 5.196859 3.505226 4.760684 11.354461 2.707596 40 H 7.575113 5.862128 5.262880 14.999656 4.724600 41 H 7.517906 5.176184 5.465386 13.819748 4.711254 42 H 6.393843 3.227006 2.153618 12.953685 3.906305 43 H 3.358371 7.254964 8.677314 7.739142 5.765306 44 H 7.140350 2.102550 2.149265 12.004752 4.873283 45 H 4.093167 8.329416 10.067587 5.636276 7.080751 46 H 2.450285 5.710597 7.898950 5.654725 4.728217 47 H 5.836452 9.726265 11.636723 3.489861 8.858519 48 H 4.844867 7.624345 9.842494 3.491386 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149490 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469060 6.135271 26 C 6.153294 6.670680 8.285593 6.582116 4.722029 27 C 5.198002 5.745974 6.965661 5.365457 4.114058 28 C 7.343013 7.795165 9.378954 7.654603 5.969861 29 C 6.559489 7.017148 8.230602 6.631984 5.499620 30 C 7.520443 7.949043 9.357853 7.679192 6.297676 31 C 8.893681 9.271032 10.651391 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645037 6.478225 41 H 5.619856 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708384 6.236791 5.562465 43 H 4.949856 5.359200 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339488 6.861262 8.568464 6.881854 4.849368 46 H 4.542864 5.128357 6.104226 4.615534 3.705919 47 H 8.284970 8.708888 10.371853 8.626564 6.868452 48 H 7.024473 7.442806 8.469456 6.967833 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094502 6.831749 4.141342 4.714048 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595900 4.086199 7.275292 5.192037 4.733796 26 C 9.103091 9.074953 2.508354 10.470053 10.447741 27 C 8.047289 7.457065 2.478027 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363067 8.615407 3.758024 10.640936 9.976634 30 C 10.408471 9.852930 4.267242 11.726637 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719568 34 H 2.910734 4.164712 4.700110 4.191950 5.160255 35 H 4.557897 3.809595 4.073063 5.580077 4.970285 36 H 3.372660 2.980545 5.339608 4.158629 3.833325 37 H 4.559700 4.612159 4.325549 5.527746 5.568755 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404110 1.084593 42 H 3.338934 4.593258 7.099262 3.973362 5.092389 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476805 4.611393 7.992615 5.951925 5.145310 45 H 9.243342 9.483320 2.740966 10.615398 10.832422 46 H 7.267109 6.483123 2.664670 8.519202 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689696 8.684223 4.627762 10.909235 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848510 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229294 7.992564 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163916 27 C 7.966057 3.767665 9.666357 1.403456 7.754485 28 C 9.991050 4.412899 12.145603 2.424964 9.996019 29 C 9.120079 4.950962 10.888661 2.425607 8.716513 30 C 10.072165 5.213360 12.072665 2.799705 9.795340 31 C 11.306166 6.618453 13.332007 4.228497 10.879415 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616809 3.889311 34 H 2.646589 4.486129 5.144085 5.965875 4.132300 35 H 6.302706 4.869321 5.724859 4.861526 6.450922 36 H 5.962119 5.803429 4.326550 6.374322 6.414024 37 H 6.875395 4.699028 5.950025 5.372812 7.496382 38 H 3.673158 5.579497 5.078934 5.530394 3.132637 39 H 4.561119 7.205002 3.375561 7.307940 4.113681 40 H 4.628854 8.526017 2.163879 9.961497 5.923753 41 H 5.526697 9.388176 2.146381 9.745326 5.212951 42 H 1.080777 6.913452 4.802095 8.234468 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441353 44 H 3.134276 8.478480 5.777506 8.573184 1.081169 45 H 9.129533 2.740619 11.320887 2.164256 9.571442 46 H 7.305568 4.027154 8.744233 2.147713 6.984452 47 H 10.875701 5.078809 13.146371 3.409895 10.940102 48 H 9.419766 5.892396 11.023352 3.410798 8.786339 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721002 4.889262 6.811794 6.127502 6.989206 34 H 7.010726 6.408490 8.228721 7.720515 8.544554 35 H 6.183986 4.658798 7.121707 5.839211 6.976729 36 H 7.659744 6.338571 8.713617 7.572264 8.678382 37 H 6.511587 5.577211 7.608513 6.821576 7.746669 38 H 6.870217 5.151973 7.714891 6.226492 7.437787 39 H 8.702321 6.877811 9.572994 7.942251 9.238211 40 H 11.146307 10.185179 12.371092 11.508817 12.540438 41 H 11.132320 9.362306 12.046864 10.424758 11.728062 42 H 9.267897 8.513078 10.394504 9.725308 10.605138 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747148 8.184655 10.470869 9.027896 10.144018 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303217 3.305283 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724170 0.000000 36 H 9.953339 2.502550 4.741061 4.523081 1.775829 37 H 9.052997 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033101 2.562090 3.473270 3.482402 39 H 10.377899 4.302694 4.507414 4.623820 3.485576 40 H 13.889914 4.520848 6.126349 4.664965 6.461755 41 H 12.858347 5.800981 6.571342 6.164230 5.526212 42 H 11.887152 4.723769 3.643594 2.545260 6.708987 43 H 6.627852 5.173382 4.588805 5.251776 5.931971 44 H 11.133515 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843945 5.938091 7.036796 6.643073 46 H 4.598775 5.559542 4.387241 5.894426 3.816354 47 H 2.672886 8.958307 7.709234 9.076287 8.137534 48 H 2.673323 8.039366 6.611525 8.245487 6.065123 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400289 0.000000 40 H 4.973872 6.189571 6.007236 4.954067 0.000000 41 H 4.497759 6.267659 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497943 5.229190 4.223842 43 H 6.849706 5.676360 6.556611 8.259966 9.370428 44 H 7.089796 8.242460 3.651739 4.471455 6.714673 45 H 7.968650 6.712040 7.407868 9.222111 11.204174 46 H 5.511436 4.978077 4.227708 5.849168 9.409809 47 H 9.698670 8.516829 8.751710 10.635859 13.286642 48 H 7.819816 7.242043 6.308689 7.905745 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418927 4.165960 9.274573 0.000000 45 H 11.589062 9.329962 2.284366 10.237009 0.000000 46 H 8.332397 7.915485 4.775625 7.386205 4.298247 47 H 13.104338 11.234541 4.719091 11.424052 2.460389 48 H 10.350175 10.114530 6.331462 8.976980 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213871619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670998770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1588 762. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2807 2620. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000999 -0.000001501 -0.000001217 2 9 0.000000672 -0.000000956 0.000000851 3 9 -0.000000558 0.000000915 0.000002160 4 8 -0.000000460 0.000000701 0.000000441 5 7 0.000000241 -0.000000335 0.000001899 6 7 0.000000085 -0.000000191 -0.000001223 7 7 -0.000000047 0.000000243 0.000002267 8 7 0.000000183 -0.000000309 0.000003501 9 7 -0.000000568 0.000000847 -0.000002747 10 6 -0.000000020 0.000000072 0.000000498 11 6 0.000000096 -0.000000170 -0.000000550 12 6 0.000000433 -0.000000584 0.000001004 13 6 -0.000000172 0.000000289 0.000000899 14 6 -0.000000359 0.000000503 -0.000001109 15 6 0.000000297 -0.000000538 -0.000000900 16 6 0.000000160 -0.000000214 0.000001022 17 6 -0.000000672 0.000001039 0.000001209 18 6 0.000000440 -0.000000665 -0.000001508 19 6 0.000000049 -0.000000034 0.000001492 20 6 -0.000000786 0.000001253 0.000001627 21 6 0.000000600 -0.000000792 0.000002689 22 6 0.000000871 -0.000001394 -0.000001524 23 6 -0.000000448 0.000000710 0.000001752 24 6 0.000000233 -0.000000341 -0.000001798 25 6 0.000000057 0.000000154 0.000003015 26 6 0.000000472 -0.000000767 -0.000002265 27 6 -0.000000302 0.000000391 -0.000001568 28 6 0.000000258 -0.000000423 -0.000002623 29 6 -0.000000380 0.000000687 -0.000001717 30 6 -0.000000130 0.000000313 -0.000002361 31 6 -0.000000748 0.000000496 -0.000002372 32 1 0.000000386 -0.000000594 -0.000000518 33 1 0.000000460 -0.000000679 0.000000744 34 1 0.000000779 -0.000001117 0.000000899 35 1 -0.000000656 0.000000911 -0.000001116 36 1 -0.000000528 0.000000764 -0.000000790 37 1 -0.000000260 0.000000318 -0.000001784 38 1 -0.000000434 0.000000711 0.000001092 39 1 -0.000000949 0.000001437 0.000001097 40 1 0.000000350 -0.000000451 0.000001594 41 1 -0.000001194 0.000001830 0.000001838 42 1 0.000000871 -0.000001192 0.000002547 43 1 0.000001226 -0.000001872 -0.000001848 44 1 -0.000000383 0.000000715 0.000003533 45 1 0.000000835 -0.000001335 -0.000002506 46 1 -0.000000530 0.000000709 -0.000001160 47 1 0.000000451 -0.000000800 -0.000002903 48 1 -0.000000921 0.000001248 -0.000001560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001208 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 0.000000031 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 74 DE= -3.27D-11 DEPred=-2.98D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00114 0.00242 0.00354 0.00389 0.00607 Eigenvalues --- 0.00731 0.01017 0.01299 0.01453 0.01517 Eigenvalues --- 0.01816 0.01900 0.01928 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02244 0.02251 0.02261 0.02269 0.02393 Eigenvalues --- 0.02457 0.02486 0.02513 0.02788 0.04047 Eigenvalues --- 0.04865 0.05145 0.05194 0.05596 0.05643 Eigenvalues --- 0.05686 0.05779 0.06116 0.06679 0.06843 Eigenvalues --- 0.07848 0.08083 0.08476 0.09173 0.12697 Eigenvalues --- 0.14247 0.15177 0.15610 0.15957 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16006 0.16010 Eigenvalues --- 0.16057 0.16090 0.16228 0.16430 0.17163 Eigenvalues --- 0.17479 0.19738 0.20660 0.21780 0.22127 Eigenvalues --- 0.22632 0.22747 0.23215 0.23894 0.24018 Eigenvalues --- 0.24502 0.24667 0.24920 0.24967 0.25006 Eigenvalues --- 0.25225 0.25604 0.25878 0.26643 0.27391 Eigenvalues --- 0.28280 0.28835 0.29833 0.31413 0.32167 Eigenvalues --- 0.32740 0.33730 0.34201 0.34423 0.34449 Eigenvalues --- 0.34465 0.34621 0.34880 0.35247 0.35341 Eigenvalues --- 0.35366 0.35417 0.35466 0.35522 0.35560 Eigenvalues --- 0.35790 0.35900 0.36002 0.36036 0.36416 Eigenvalues --- 0.37030 0.41054 0.41665 0.42328 0.42817 Eigenvalues --- 0.43756 0.44826 0.44879 0.45337 0.46050 Eigenvalues --- 0.46525 0.46675 0.47242 0.47475 0.47626 Eigenvalues --- 0.49016 0.49239 0.49689 0.50020 0.52249 Eigenvalues --- 0.52701 0.53813 0.55199 0.56881 0.60809 Eigenvalues --- 0.63425 0.66749 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.54846068D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65876 0.34124 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 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-0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.571793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641733 2.626066 2 9 0 -3.561112 -1.002415 1.756591 3 9 0 -6.955646 -0.902765 -1.472388 4 8 0 -0.769952 0.268962 -1.209477 5 7 0 -2.130629 1.985609 0.760081 6 7 0 1.554265 -1.071633 0.258285 7 7 0 -1.849564 2.695022 -0.354459 8 7 0 -3.718501 3.485790 0.630281 9 7 0 8.607278 0.942419 -1.740283 10 6 0 -1.496286 -0.218676 -0.105499 11 6 0 -0.874462 -1.586271 0.302042 12 6 0 -1.374070 0.792763 1.062295 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802682 -2.538955 -0.892614 15 6 0 0.487238 -1.411438 0.912905 16 6 0 -3.933904 -0.794989 0.471489 17 6 0 -3.418630 -0.215428 -1.772594 18 6 0 2.653130 -0.967862 1.079330 19 6 0 -5.274814 -0.964060 0.165422 20 6 0 -4.753954 -0.374361 -2.131863 21 6 0 -3.251898 2.459099 1.323213 22 6 0 2.408397 -1.239973 2.402976 23 6 0 -5.662016 -0.746226 -1.150365 24 6 0 3.939747 -0.572673 0.493813 25 6 0 -2.830416 3.583202 -0.386441 26 6 0 5.137018 -0.648841 1.222031 27 6 0 3.977545 -0.103119 -0.828224 28 6 0 6.339014 -0.258792 0.653343 29 6 0 5.174338 0.288105 -1.408401 30 6 0 6.362768 0.213441 -0.667801 31 6 0 7.599864 0.615077 -1.259181 32 1 0 -1.534427 -2.011543 1.065250 33 1 0 -0.322362 1.061077 1.186865 34 1 0 -1.753691 0.384199 1.997453 35 1 0 -0.131598 -2.137451 -1.653285 36 1 0 -1.793617 -2.675181 -1.333741 37 1 0 -0.427005 -3.514964 -0.574573 38 1 0 -0.980848 1.219570 -1.284082 39 1 0 -2.686650 0.069182 -2.520298 40 1 0 -5.989029 -1.252780 0.927817 41 1 0 -5.091584 -0.214693 -3.150123 42 1 0 -3.676779 2.036293 2.222541 43 1 0 3.091389 -1.215979 3.240745 44 1 0 -2.896511 4.326365 -1.168916 45 1 0 5.135842 -1.027285 2.239289 46 1 0 3.051011 -0.047978 -1.389672 47 1 0 7.261724 -0.321954 1.221132 48 1 0 5.196976 0.653278 -2.430219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549448 4.266677 6.301180 0.000000 5 N 4.998500 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685754 3.058350 4.814246 7 N 5.872951 4.588788 6.345542 2.789692 1.350728 8 N 7.093360 4.630047 5.844634 4.735677 2.188316 9 N 9.346145 12.809380 15.674216 9.416355 11.074417 10 C 3.816985 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594279 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826774 14 C 3.952537 4.121672 6.393138 2.825929 4.996651 15 C 1.749683 4.155507 7.832297 2.984757 4.291446 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231268 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251134 9.942035 4.299518 5.631097 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881782 3.502215 5.730206 4.167886 1.341102 22 C 1.712961 6.009100 10.139894 5.042678 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618541 11.076303 5.078465 6.592812 25 C 7.018084 5.114136 6.190371 3.988369 2.087227 26 C 4.704354 8.721711 12.391807 6.453440 7.744186 27 C 4.966230 8.020059 10.981304 4.777293 6.647954 28 C 6.078596 9.989125 13.478924 7.367905 8.762624 29 C 6.285158 9.380336 12.188468 5.947648 7.806816 30 C 6.760332 10.287827 13.389302 7.153474 8.793021 31 C 8.185127 11.673840 14.635988 8.377116 10.031863 32 H 2.798066 2.367222 6.087578 3.310515 4.052876 33 H 3.247176 3.882279 7.411394 2.563248 2.075267 34 H 3.287749 2.290739 6.384074 3.356400 2.058563 35 H 4.398906 4.967608 6.937204 2.528890 5.178811 36 H 4.822862 3.933489 5.459599 3.119505 5.120609 37 H 3.893310 4.644335 7.088921 3.852118 5.911001 38 H 5.147883 4.565159 6.343341 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330642 3.839627 40 H 6.968559 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375712 42 H 5.775812 3.076401 5.748176 4.832375 2.128835 43 H 2.450048 6.819391 11.102010 6.076141 6.608580 44 H 7.960980 6.115242 6.626649 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960793 8.004198 46 H 4.891120 7.384450 10.043440 3.838318 5.967102 47 H 6.783149 10.857418 14.481919 8.412185 9.682650 48 H 7.108837 9.847579 12.289220 6.102634 8.102279 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692879 12.806761 0.000000 10 C 3.188375 2.945577 4.382087 10.300615 0.000000 11 C 2.483039 4.439740 5.824269 10.023410 1.556622 12 C 3.563362 2.419066 3.596580 10.368421 1.549739 13 C 4.629673 3.311497 4.123608 11.727968 1.531760 14 C 3.005461 5.364708 6.864311 10.069054 2.546435 15 C 1.297128 4.891816 6.461498 8.860875 2.528674 16 C 5.499271 4.148113 4.289136 12.852695 2.570415 17 C 5.439415 3.597749 4.422980 12.081561 2.544528 18 C 1.375641 5.978856 7.786805 6.859393 4.379812 19 C 6.830557 5.038998 4.737022 14.141388 3.860864 20 C 6.781786 4.584295 4.858227 13.431670 3.839634 21 C 6.057998 2.199269 1.323619 12.342017 3.506262 22 C 2.314644 6.420114 7.938146 7.768883 4.752057 23 C 7.359680 5.197158 4.985772 14.380969 4.327050 24 C 2.448461 6.701755 8.668247 5.391895 5.480415 25 C 6.427175 1.323615 1.353480 11.816407 4.038949 26 C 3.734124 7.904370 9.791096 4.832196 6.778503 27 C 2.826801 6.481454 8.616068 4.833160 5.522546 28 C 4.869354 8.763190 10.732010 3.509612 7.872063 29 C 4.210897 7.499282 9.667678 3.510463 6.815541 30 C 5.062682 8.584802 10.678261 2.592191 7.890985 31 C 6.457318 9.717838 11.828628 1.163398 9.206849 32 H 3.327859 4.926118 5.931277 10.929368 2.141607 33 H 2.988719 2.716211 4.209843 9.397912 2.164734 34 H 4.010826 3.298573 3.917844 11.028688 2.202754 35 H 2.762644 5.290666 7.049921 9.266128 2.817749 36 H 4.039087 5.459048 6.746861 11.019570 2.762499 37 H 3.254066 6.374641 7.829187 10.141273 3.496985 38 H 3.749041 1.948287 4.036742 9.602973 1.929582 39 H 5.196858 3.505226 4.760681 11.354460 2.707597 40 H 7.575115 5.862128 5.262877 14.999661 4.724600 41 H 7.517905 5.176183 5.465381 13.819745 4.711254 42 H 6.393851 3.227006 2.153618 12.953709 3.906304 43 H 3.358371 7.254960 8.677313 7.739144 5.765304 44 H 7.140356 2.102550 2.149266 12.004779 4.873283 45 H 4.093170 8.329405 10.067578 5.636275 7.080749 46 H 2.450282 5.710635 7.898989 5.654725 4.728229 47 H 5.836453 9.726263 11.636724 3.489861 8.858519 48 H 4.844865 7.624384 9.842536 3.491386 7.138935 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395273 5.858884 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857953 5.827531 20 C 4.737413 4.794626 2.440110 4.672661 6.149490 21 C 4.802084 2.524082 3.400156 5.990751 5.397272 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185889 6.520192 24 C 4.923491 5.515817 6.979311 5.317807 3.577567 25 C 5.569849 3.465016 4.005096 6.469059 6.135271 26 C 6.153295 6.670682 8.285593 6.582118 4.722030 27 C 5.198001 5.745994 6.965666 5.365445 4.114058 28 C 7.343014 7.795170 9.378955 7.654603 5.969862 29 C 6.559488 7.017169 8.230607 6.631973 5.499619 30 C 7.520443 7.949057 9.357857 7.679186 6.297676 31 C 8.893680 9.271047 10.651394 8.982486 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069579 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728838 39 H 3.740341 3.883479 2.130571 3.605699 4.904353 40 H 5.163487 5.049769 3.426916 5.645034 6.478227 41 H 5.619856 5.707832 3.426486 5.375242 7.004544 42 H 4.966314 2.862692 3.708382 6.236788 5.562466 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797354 7.182833 6.978977 45 H 6.339491 6.861256 8.568462 6.881862 4.849370 46 H 4.542861 5.128385 6.104234 4.615516 3.705917 47 H 8.284971 8.708890 10.371852 8.626567 6.868453 48 H 7.024471 7.442833 8.469463 6.967817 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432150 4.094499 6.831756 4.141339 4.714045 22 C 6.644806 7.241500 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876821 7.707784 1.467784 9.228714 9.083718 25 C 4.595898 4.086197 7.275296 5.192035 4.733793 26 C 9.103093 9.074951 2.508354 10.470054 10.447740 27 C 8.047295 7.457067 2.478027 9.345303 8.832447 28 C 10.288509 10.054784 3.777564 11.645449 11.437861 29 C 9.363073 8.615409 3.758024 10.640940 9.976634 30 C 10.408476 9.852931 4.267242 11.726640 11.228112 31 C 11.747821 11.061670 5.696008 13.049157 12.424064 32 H 2.755004 3.850923 4.315681 3.987155 4.823614 33 H 4.123104 4.469311 3.603014 5.447138 5.719567 34 H 2.910735 4.164712 4.700116 4.191950 5.160255 35 H 4.557894 3.809591 4.073062 5.580073 4.970281 36 H 3.372656 2.980545 5.339607 4.158625 3.833324 37 H 4.559698 4.612159 4.325547 5.527744 5.568754 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338930 4.593255 7.099269 3.973358 5.092386 43 H 7.563119 8.277380 2.219313 8.917087 9.545818 44 H 5.476804 4.611391 7.992619 5.951923 5.145307 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267117 6.483126 2.664670 8.519207 7.846965 47 H 11.230664 11.092507 4.655797 12.597286 12.474848 48 H 9.689704 8.684226 4.627762 10.909240 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711833 8.831851 0.000000 24 C 7.848522 2.536775 9.743064 0.000000 25 C 2.089060 7.647812 5.229291 7.992575 0.000000 26 C 8.946700 3.031409 11.056983 1.403410 9.163917 27 C 7.966083 3.767667 9.666359 1.403456 7.754513 28 C 9.991058 4.412899 12.145603 2.424965 9.996025 29 C 9.120108 4.950964 10.888663 2.425607 8.716544 30 C 10.072185 5.213361 12.072666 2.799706 9.795360 31 C 11.306189 6.618454 13.332008 4.228497 10.879438 32 H 4.796133 4.234465 4.852522 5.688890 5.923526 33 H 3.248882 3.772374 6.102532 4.616821 3.889311 34 H 2.646589 4.486130 5.144086 5.965885 4.132300 35 H 6.302705 4.869322 5.724854 4.861523 6.450921 36 H 5.962116 5.803429 4.326547 6.374320 6.414023 37 H 6.875394 4.699030 5.950024 5.372806 7.496381 38 H 3.673158 5.579492 5.078934 5.530398 3.132637 39 H 4.561117 7.204999 3.375561 7.307939 4.113678 40 H 4.628852 8.526020 2.163879 9.961500 5.923751 41 H 5.526694 9.388174 2.146381 9.745324 5.212947 42 H 1.080777 6.913454 4.802091 8.234481 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441350 44 H 3.134277 8.478478 5.777504 8.573194 1.081169 45 H 9.129526 2.740617 11.320887 2.164256 9.571432 46 H 7.305604 4.027156 8.744236 2.147713 6.984492 47 H 10.875703 5.078809 13.146371 3.409895 10.940102 48 H 9.419804 5.892397 11.023355 3.410798 8.786382 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.721004 4.889288 6.811801 6.127528 6.989223 34 H 7.010729 6.408510 8.228727 7.720535 8.544568 35 H 6.183989 4.658786 7.121707 5.839199 6.976723 36 H 7.659747 6.338561 8.713617 7.572254 8.678377 37 H 6.511589 5.577193 7.608511 6.821557 7.746658 38 H 6.870214 5.151987 7.714892 6.226507 7.437795 39 H 8.702319 6.877811 9.572992 7.942252 9.238210 40 H 11.146310 10.185185 12.371095 11.508822 12.540442 41 H 11.132318 9.362305 12.046861 10.424756 11.728060 42 H 9.267901 8.513103 10.394513 9.725336 10.605158 43 H 2.929411 4.310480 4.261211 5.311827 5.293571 44 H 9.747148 8.184684 10.470875 9.027929 10.144038 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303235 3.305282 0.000000 34 H 9.906965 2.580050 1.778741 0.000000 35 H 8.216278 3.061735 4.281755 4.724171 0.000000 36 H 9.953332 2.502549 4.741062 4.523080 1.775829 37 H 9.052985 2.485091 4.904464 4.855809 1.774381 38 H 8.602014 4.033101 2.562090 3.473270 3.482403 39 H 10.377898 4.302695 4.507413 4.623821 3.485574 40 H 13.889919 4.520850 6.126349 4.664965 6.461751 41 H 12.858344 5.800983 6.571342 6.164230 5.526208 42 H 11.887174 4.723767 3.643595 2.545260 6.708985 43 H 6.627854 5.173382 4.588802 5.251776 5.931972 44 H 11.133539 6.856810 4.778918 5.183879 7.047005 45 H 4.583454 6.843948 5.938084 7.036792 6.643081 46 H 4.598774 5.559540 4.387276 5.894452 3.816332 47 H 2.672886 8.958309 7.709235 9.076290 8.137537 48 H 2.673323 8.039364 6.611557 8.245511 6.065105 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662396 2.400288 0.000000 40 H 4.973867 6.189568 6.007236 4.954067 0.000000 41 H 4.497759 6.267658 4.736810 2.502193 4.302630 42 H 6.196082 7.014366 4.497942 5.229188 4.223839 43 H 6.849706 5.676362 6.556606 8.259963 9.370431 44 H 7.089795 8.242460 3.651740 4.471452 6.714671 45 H 7.968657 6.712051 7.407861 9.222108 11.204176 46 H 5.511420 4.978050 4.227732 5.849170 9.409815 47 H 9.698673 8.516832 8.751708 10.635856 13.286644 48 H 7.819801 7.242018 6.308710 7.905747 11.833688 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577738 0.000000 44 H 5.418924 4.165960 9.274569 0.000000 45 H 11.589060 9.329956 2.284361 10.236998 0.000000 46 H 8.332397 7.915518 4.775628 7.386246 4.298247 47 H 13.104335 11.234545 4.719090 11.424051 2.460389 48 H 10.350174 10.114566 6.331465 8.977026 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212046105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669173190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 379. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000945 -0.000001511 -0.000001194 2 9 0.000000649 -0.000000937 0.000000760 3 9 -0.000000603 0.000000912 0.000002152 4 8 -0.000000468 0.000000680 0.000000396 5 7 0.000000355 -0.000000479 0.000001954 6 7 0.000000135 -0.000000180 -0.000001118 7 7 -0.000000060 0.000000204 0.000002207 8 7 0.000000366 -0.000000251 0.000003266 9 7 -0.000000627 0.000000847 -0.000002715 10 6 -0.000000009 0.000000031 0.000000546 11 6 0.000000109 -0.000000132 -0.000000495 12 6 0.000000413 -0.000000553 0.000000957 13 6 -0.000000156 0.000000296 0.000000905 14 6 -0.000000359 0.000000480 -0.000001103 15 6 0.000000345 -0.000000549 -0.000000965 16 6 0.000000194 -0.000000247 0.000001189 17 6 -0.000000712 0.000001043 0.000001169 18 6 0.000000372 -0.000000656 -0.000001548 19 6 0.000000037 -0.000000022 0.000001469 20 6 -0.000000841 0.000001235 0.000001641 21 6 0.000000573 -0.000000701 0.000002641 22 6 0.000000948 -0.000001387 -0.000001611 23 6 -0.000000356 0.000000736 0.000001718 24 6 0.000000150 -0.000000361 -0.000001798 25 6 -0.000000212 0.000000257 0.000003228 26 6 0.000000468 -0.000000787 -0.000002292 27 6 -0.000000356 0.000000392 -0.000001518 28 6 0.000000262 -0.000000513 -0.000002437 29 6 -0.000000595 0.000000709 -0.000001796 30 6 -0.000000263 0.000000254 -0.000002236 31 6 -0.000000346 0.000000615 -0.000002575 32 1 0.000000384 -0.000000591 -0.000000533 33 1 0.000000473 -0.000000671 0.000000748 34 1 0.000000763 -0.000001133 0.000000904 35 1 -0.000000643 0.000000919 -0.000001128 36 1 -0.000000545 0.000000762 -0.000000796 37 1 -0.000000259 0.000000317 -0.000001783 38 1 -0.000000433 0.000000737 0.000001095 39 1 -0.000000920 0.000001436 0.000001090 40 1 0.000000349 -0.000000449 0.000001604 41 1 -0.000001187 0.000001826 0.000001848 42 1 0.000000856 -0.000001213 0.000002600 43 1 0.000001234 -0.000001871 -0.000001837 44 1 -0.000000351 0.000000651 0.000003569 45 1 0.000000839 -0.000001361 -0.000002510 46 1 -0.000000502 0.000000731 -0.000001145 47 1 0.000000478 -0.000000810 -0.000002929 48 1 -0.000000896 0.000001295 -0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000027 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 75 DE= 1.23D-11 DEPred=-6.57D-12 R=-1.87D+00 Trust test=-1.87D+00 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00257 0.00347 0.00380 0.00599 Eigenvalues --- 0.00734 0.01011 0.01250 0.01445 0.01517 Eigenvalues --- 0.01818 0.01898 0.01923 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02173 Eigenvalues --- 0.02184 0.02197 0.02211 0.02218 0.02223 Eigenvalues --- 0.02244 0.02251 0.02261 0.02269 0.02390 Eigenvalues --- 0.02448 0.02487 0.02511 0.02786 0.04043 Eigenvalues --- 0.04865 0.05135 0.05184 0.05574 0.05642 Eigenvalues --- 0.05686 0.05778 0.06089 0.06665 0.06857 Eigenvalues --- 0.07820 0.08067 0.08467 0.09172 0.12684 Eigenvalues --- 0.14037 0.15125 0.15584 0.15953 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16061 0.16091 0.16225 0.16431 0.17170 Eigenvalues --- 0.17440 0.19765 0.20662 0.21671 0.22124 Eigenvalues --- 0.22612 0.22738 0.23197 0.23872 0.24011 Eigenvalues --- 0.24483 0.24681 0.24923 0.24965 0.25006 Eigenvalues --- 0.25230 0.25597 0.25872 0.26610 0.27398 Eigenvalues --- 0.28281 0.28811 0.29819 0.31410 0.32100 Eigenvalues --- 0.32724 0.33660 0.34203 0.34409 0.34444 Eigenvalues --- 0.34460 0.34619 0.34881 0.35238 0.35340 Eigenvalues --- 0.35366 0.35392 0.35461 0.35523 0.35556 Eigenvalues --- 0.35803 0.35903 0.35993 0.36028 0.36423 Eigenvalues --- 0.37058 0.41113 0.41713 0.42325 0.42799 Eigenvalues --- 0.43775 0.44756 0.44897 0.45327 0.45885 Eigenvalues --- 0.46511 0.46529 0.47098 0.47468 0.47617 Eigenvalues --- 0.48946 0.49229 0.49634 0.49912 0.52243 Eigenvalues --- 0.52708 0.53774 0.55181 0.56902 0.60704 Eigenvalues --- 0.63367 0.66737 1.26315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-1.29770085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.38818441D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00001 0.00001 -0.93115 D31 1.22560 0.00000 0.00000 0.00001 0.00001 1.22560 D32 -3.00741 0.00000 0.00000 0.00001 0.00001 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00001 0.00001 1.17421 D37 -2.95223 0.00000 0.00000 0.00001 0.00001 -2.95222 D38 -0.90205 0.00000 0.00000 0.00001 0.00001 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11598 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88129 D64 -1.24756 0.00000 0.00000 0.00002 0.00002 -1.24754 D65 -2.23668 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91767 0.00000 0.00000 0.00002 0.00002 0.91769 D67 -0.15297 0.00000 0.00000 0.00002 0.00002 -0.15295 D68 3.00138 0.00000 0.00000 0.00002 0.00002 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00005 0.00005 -2.96452 D90 0.17928 0.00000 0.00000 0.00005 0.00005 0.17933 D91 0.19229 0.00000 0.00000 0.00006 0.00006 0.19234 D92 -2.94705 0.00000 0.00000 0.00006 0.00006 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.186831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626067 2 9 0 -3.561106 -1.002398 1.756602 3 9 0 -6.955656 -0.902759 -1.472360 4 8 0 -0.769954 0.268934 -1.209494 5 7 0 -2.130608 1.985610 0.760053 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849539 2.695010 -0.354495 8 7 0 -3.718464 3.485807 0.630244 9 7 0 8.607260 0.942479 -1.740260 10 6 0 -1.496285 -0.218689 -0.105506 11 6 0 -0.874467 -1.586283 0.302047 12 6 0 -1.374058 0.792761 1.062277 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538978 -0.892600 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794982 0.471500 17 6 0 -3.418637 -0.215446 -1.772591 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964048 0.165441 20 6 0 -4.753964 -0.374375 -2.131852 21 6 0 -3.251870 2.459118 1.323185 22 6 0 2.408396 -1.239993 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830383 3.583200 -0.386482 26 6 0 5.137020 -0.648902 1.222012 27 6 0 3.977525 -0.103045 -0.828194 28 6 0 6.339014 -0.258838 0.653330 29 6 0 5.174315 0.288195 -1.408366 30 6 0 6.362755 0.213471 -0.667787 31 6 0 7.599848 0.615123 -1.259163 32 1 0 -1.534434 -2.011545 1.065260 33 1 0 -0.322347 1.061069 1.186842 34 1 0 -1.753680 0.384210 1.997439 35 1 0 -0.131606 -2.137484 -1.653275 36 1 0 -1.793627 -2.675203 -1.333726 37 1 0 -0.427020 -3.514986 -0.574551 38 1 0 -0.980840 1.219544 -1.284104 39 1 0 -2.686659 0.069152 -2.520301 40 1 0 -5.989028 -1.252756 0.927843 41 1 0 -5.091598 -0.214715 -3.150112 42 1 0 -3.676753 2.036325 2.222517 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896473 4.326356 -1.168964 45 1 0 5.135853 -1.027409 2.239248 46 1 0 3.050984 -0.047858 -1.389626 47 1 0 7.261732 -0.322048 1.221101 48 1 0 5.196944 0.653426 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549461 4.266678 6.301179 0.000000 5 N 4.998517 3.459426 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872967 4.588793 6.345548 2.789690 1.350728 8 N 7.093376 4.630058 5.844644 4.735675 2.188316 9 N 9.346143 12.809361 15.674215 9.416343 11.074362 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395310 3.813933 12 C 3.594295 2.913394 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251125 9.942034 4.299521 5.631083 19 C 6.550694 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881798 3.502224 5.730211 4.167885 1.341102 22 C 1.712962 6.009094 10.139893 5.042689 5.805710 23 C 7.502193 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076301 5.078463 6.592785 25 C 7.018101 5.114145 6.190382 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453448 7.744190 27 C 4.966228 8.020035 10.981299 4.777271 6.647879 28 C 6.078595 9.989117 13.478925 7.367909 8.762616 29 C 6.285155 9.380311 12.188464 5.947626 7.806738 30 C 6.760330 10.287810 13.389301 7.153465 8.792976 31 C 8.185125 11.673822 14.635987 8.377106 10.031812 32 H 2.798064 2.367220 6.087575 3.310516 4.052878 33 H 3.247195 3.882278 7.411394 2.563251 2.075267 34 H 3.287764 2.290737 6.384070 3.356400 2.058564 35 H 4.398899 4.967611 6.937214 2.528888 5.178809 36 H 4.822856 3.933495 5.459607 3.119500 5.120610 37 H 3.893296 4.644337 7.088926 3.852117 5.911001 38 H 5.147896 4.565161 6.343345 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761987 5.375712 42 H 5.775828 3.076409 5.748177 4.832375 2.128835 43 H 2.450050 6.819385 11.102009 6.076152 6.608584 44 H 7.960996 6.115251 6.626663 4.581091 3.128377 45 H 4.437414 8.710377 12.648958 6.960810 8.004233 46 H 4.891117 7.384418 10.043433 3.838278 5.966993 47 H 6.783149 10.857415 14.481922 8.412195 9.682660 48 H 7.108834 9.847548 12.289214 6.102602 8.102173 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692818 12.806689 0.000000 10 C 3.188368 2.945577 4.382089 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563345 2.419065 3.596581 10.368381 1.549738 13 C 4.629669 3.311500 4.123614 11.727957 1.531760 14 C 3.005469 5.364707 6.864315 10.069074 2.546435 15 C 1.297128 4.891813 6.461496 8.860875 2.528675 16 C 5.499266 4.148118 4.289146 12.852682 2.570415 17 C 5.439415 3.597752 4.422985 12.081558 2.544528 18 C 1.375640 5.978842 7.786789 6.859392 4.379808 19 C 6.830554 5.039004 4.737033 14.141378 3.860864 20 C 6.781786 4.584299 4.858234 13.431670 3.839634 21 C 6.057980 2.199269 1.323620 12.341954 3.506263 22 C 2.314645 6.420118 7.938148 7.768880 4.752061 23 C 7.359679 5.197163 4.985782 14.380965 4.327050 24 C 2.448461 6.701726 8.668216 5.391895 5.480407 25 C 6.427156 1.323615 1.353480 11.816336 4.038950 26 C 3.734120 7.904375 9.791099 4.832196 6.778505 27 C 2.826806 6.481372 8.615982 4.833160 5.522522 28 C 4.869351 8.763181 10.731998 3.509612 7.872062 29 C 4.210901 7.499196 9.667584 3.510463 6.815518 30 C 5.062683 8.584752 10.678205 2.592191 7.890972 31 C 6.457319 9.717782 11.828562 1.163398 9.206835 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988696 2.716210 4.209842 9.397865 2.164734 34 H 4.010810 3.298573 3.917845 11.028650 2.202753 35 H 2.762651 5.290664 7.049923 9.266149 2.817749 36 H 4.039092 5.459048 6.746868 11.019589 2.762498 37 H 3.254079 6.374640 7.829192 10.141306 3.496985 38 H 3.749029 1.948284 4.036739 9.602942 1.929583 39 H 5.196859 3.505227 4.760682 11.354460 2.707596 40 H 7.575110 5.862134 5.262890 14.999649 4.724600 41 H 7.517907 5.176187 5.465387 13.819750 4.711254 42 H 6.393835 3.227006 2.153618 12.953651 3.906306 43 H 3.358371 7.254965 8.677315 7.739137 5.765309 44 H 7.140337 2.102550 2.149265 12.004702 4.873284 45 H 4.093161 8.329442 10.067618 5.636277 7.080759 46 H 2.450293 5.710512 7.898867 5.654725 4.728192 47 H 5.836449 9.726274 11.636734 3.489861 8.858523 48 H 4.844871 7.624263 9.842407 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515796 6.979306 5.317816 3.577567 25 C 5.569850 3.465016 4.005102 6.469060 6.135269 26 C 6.153291 6.670685 8.285594 6.582108 4.722027 27 C 5.198006 5.745936 6.965650 5.365481 4.114060 28 C 7.343011 7.795163 9.378954 7.654599 5.969860 29 C 6.559492 7.017111 8.230591 6.632008 5.499622 30 C 7.520444 7.949023 9.357848 7.679202 6.297676 31 C 8.893682 9.271010 10.651385 8.982505 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417078 2.704776 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862694 3.708384 6.236793 5.562465 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797361 7.182834 6.978974 45 H 6.339481 6.861283 8.568469 6.881832 4.849363 46 H 4.542871 5.128300 6.104210 4.615575 3.705923 47 H 8.284967 8.708897 10.371856 8.626554 6.868450 48 H 7.024479 7.442756 8.469441 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094500 6.831741 4.141346 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467783 9.228708 9.083719 25 C 4.595907 4.086203 7.275281 5.192045 4.733801 26 C 9.103091 9.074955 2.508353 10.470052 10.447743 27 C 8.047278 7.457060 2.478026 9.345290 8.832443 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615402 3.758024 10.640927 9.976631 30 C 10.408464 9.852929 4.267242 11.726632 11.228112 31 C 11.747809 11.061667 5.696007 13.049148 12.424064 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.602998 5.447138 5.719568 34 H 2.910732 4.164709 4.700104 4.191947 5.160252 35 H 4.557899 3.809599 4.073065 5.580080 4.970290 36 H 3.372663 2.980548 5.339610 4.158633 3.833329 37 H 4.559701 4.612162 4.325553 5.527748 5.568758 38 H 3.982592 2.870657 4.855545 5.030655 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338935 4.593255 7.099255 3.973362 5.092385 43 H 7.563116 8.277385 2.219312 8.917084 9.545821 44 H 5.476813 4.611398 7.992604 5.951935 5.145318 45 H 9.243345 9.483324 2.740964 10.615400 10.832425 46 H 7.267093 6.483113 2.664671 8.519189 7.846957 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689681 8.684215 4.627762 10.909223 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848493 2.536774 9.743061 0.000000 25 C 2.089060 7.647815 5.229301 7.992544 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163921 27 C 7.966006 3.767662 9.666351 1.403456 7.754425 28 C 9.991048 4.412899 12.145603 2.424964 9.996014 29 C 9.120025 4.950959 10.888656 2.425607 8.716449 30 C 10.072135 5.213358 12.072662 2.799705 9.795304 31 C 11.306132 6.618451 13.332004 4.228497 10.879373 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772377 6.102532 4.616793 3.889310 34 H 2.646589 4.486131 5.144082 5.965864 4.132301 35 H 6.302706 4.869320 5.724863 4.861532 6.450921 36 H 5.962121 5.803428 4.326554 6.374327 6.414026 37 H 6.875397 4.699026 5.950028 5.372821 7.496383 38 H 3.673156 5.579499 5.078938 5.530384 3.132635 39 H 4.561116 7.205006 3.375561 7.307941 4.113681 40 H 4.628859 8.526014 2.163880 9.961492 5.923762 41 H 5.526695 9.388178 2.146381 9.745328 5.212955 42 H 1.080777 6.913455 4.802092 8.234454 3.148975 43 H 7.577628 1.081162 9.804316 2.946044 8.441354 44 H 3.134277 8.478480 5.777516 8.573163 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571472 46 H 7.305493 4.027150 8.744225 2.147713 6.984364 47 H 10.875712 5.078811 13.146373 3.409895 10.940112 48 H 9.419692 5.892391 11.023345 3.410798 8.786249 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721008 4.889215 6.811793 6.127457 6.989182 34 H 7.010731 6.408457 8.228720 7.720482 8.544536 35 H 6.183977 4.658825 7.121703 5.839237 6.976740 36 H 7.659737 6.338592 8.713613 7.572286 8.678392 37 H 6.511576 5.577248 7.608509 6.821612 7.746685 38 H 6.870220 5.151939 7.714890 6.226459 7.437770 39 H 8.702325 6.877807 9.572997 7.942247 9.238210 40 H 11.146306 10.185170 12.371089 11.508807 12.540431 41 H 11.132323 9.362305 12.046867 10.424758 11.728064 42 H 9.267904 8.513032 10.394504 9.725260 10.605111 43 H 2.929416 4.310470 4.261211 5.311816 5.293564 44 H 9.747152 8.184593 10.470863 9.027828 10.143978 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303191 3.305283 0.000000 34 H 9.906930 2.580052 1.778741 0.000000 35 H 8.216298 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741061 4.523081 1.775829 37 H 9.053017 2.485091 4.904461 4.855809 1.774381 38 H 8.601986 4.033102 2.562089 3.473268 3.482402 39 H 10.377899 4.302693 4.507414 4.623818 3.485581 40 H 13.889907 4.520847 6.126348 4.664962 6.461758 41 H 12.858348 5.800980 6.571343 6.164227 5.526218 42 H 11.887121 4.723773 3.643595 2.545262 6.708988 43 H 6.627847 5.173382 4.588807 5.251778 5.931970 44 H 11.133469 6.856813 4.778916 5.183879 7.047004 45 H 4.583455 6.843938 5.938118 7.036817 6.643050 46 H 4.598775 5.559549 4.387170 5.894377 3.816402 47 H 2.672886 8.958304 7.709244 9.076296 8.137523 48 H 2.673323 8.039372 6.611465 8.245442 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662398 2.400292 0.000000 40 H 4.973876 6.189572 6.007239 4.954067 0.000000 41 H 4.497763 6.267662 4.736815 2.502194 4.302630 42 H 6.196090 7.014372 4.497941 5.229186 4.223843 43 H 6.849705 5.676358 6.556613 8.259970 9.370425 44 H 7.089798 8.242461 3.651737 4.471456 6.714684 45 H 7.968630 6.712008 7.407883 9.222117 11.204175 46 H 5.511472 4.978136 4.227653 5.849159 9.409796 47 H 9.698660 8.516814 8.751717 10.635864 13.286642 48 H 7.819849 7.242094 6.308641 7.905738 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418934 4.165960 9.274573 0.000000 45 H 11.589064 9.329992 2.284379 10.237038 0.000000 46 H 8.332394 7.915418 4.775616 7.386114 4.298246 47 H 13.104342 11.234554 4.719094 11.424061 2.460390 48 H 10.350174 10.114462 6.331453 8.976883 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217025498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674152677 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2403. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001059 -0.000001471 -0.000001176 2 9 0.000000680 -0.000000964 0.000000887 3 9 -0.000000475 0.000000918 0.000002183 4 8 -0.000000388 0.000000627 0.000000620 5 7 0.000000193 -0.000000332 0.000002104 6 7 0.000000073 -0.000000147 -0.000001319 7 7 -0.000000004 0.000000223 0.000002193 8 7 0.000000217 -0.000000583 0.000003709 9 7 -0.000000696 0.000000815 -0.000002691 10 6 -0.000000056 0.000000089 0.000000306 11 6 -0.000000004 -0.000000179 -0.000000600 12 6 0.000000420 -0.000000625 0.000001048 13 6 -0.000000273 0.000000274 0.000000918 14 6 -0.000000365 0.000000503 -0.000001158 15 6 0.000000340 -0.000000538 -0.000000831 16 6 0.000000103 -0.000000178 0.000000808 17 6 -0.000000558 0.000001006 0.000001341 18 6 0.000000306 -0.000000715 -0.000001528 19 6 0.000000269 -0.000000045 0.000001669 20 6 -0.000000695 0.000001299 0.000001579 21 6 0.000000473 -0.000000650 0.000002595 22 6 0.000000850 -0.000001423 -0.000001475 23 6 -0.000000681 0.000000680 0.000001721 24 6 0.000000324 -0.000000320 -0.000001724 25 6 0.000000022 0.000000322 0.000002942 26 6 0.000000491 -0.000000767 -0.000002216 27 6 -0.000000263 0.000000406 -0.000001714 28 6 0.000000220 -0.000000495 -0.000002426 29 6 -0.000000543 0.000000685 -0.000001820 30 6 -0.000000302 0.000000284 -0.000002330 31 6 -0.000000364 0.000000594 -0.000002529 32 1 0.000000422 -0.000000603 -0.000000535 33 1 0.000000494 -0.000000684 0.000000750 34 1 0.000000804 -0.000001074 0.000000896 35 1 -0.000000655 0.000000902 -0.000001118 36 1 -0.000000497 0.000000772 -0.000000768 37 1 -0.000000265 0.000000327 -0.000001771 38 1 -0.000000509 0.000000703 0.000001053 39 1 -0.000000987 0.000001441 0.000001081 40 1 0.000000303 -0.000000452 0.000001565 41 1 -0.000001212 0.000001835 0.000001794 42 1 0.000000984 -0.000001148 0.000002436 43 1 0.000001193 -0.000001903 -0.000001822 44 1 -0.000000369 0.000000726 0.000003514 45 1 0.000000860 -0.000001293 -0.000002529 46 1 -0.000000529 0.000000695 -0.000001156 47 1 0.000000492 -0.000000788 -0.000002888 48 1 -0.000000899 0.000001250 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003709 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000059 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 76 DE= -1.68D-11 DEPred=-1.19D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00239 0.00355 0.00398 0.00603 Eigenvalues --- 0.00730 0.01018 0.01308 0.01453 0.01517 Eigenvalues --- 0.01815 0.01901 0.01929 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02244 0.02251 0.02260 0.02269 0.02397 Eigenvalues --- 0.02456 0.02486 0.02513 0.02788 0.04048 Eigenvalues --- 0.04865 0.05144 0.05193 0.05601 0.05641 Eigenvalues --- 0.05686 0.05783 0.06125 0.06682 0.06861 Eigenvalues --- 0.07854 0.08081 0.08476 0.09175 0.12674 Eigenvalues --- 0.14216 0.15168 0.15567 0.15957 0.15994 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16055 0.16093 0.16233 0.16433 0.17171 Eigenvalues --- 0.17492 0.19765 0.20654 0.21803 0.22125 Eigenvalues --- 0.22631 0.22749 0.23192 0.23880 0.24006 Eigenvalues --- 0.24505 0.24676 0.24922 0.24975 0.25008 Eigenvalues --- 0.25226 0.25605 0.25877 0.26658 0.27393 Eigenvalues --- 0.28304 0.28824 0.29829 0.31417 0.32174 Eigenvalues --- 0.32749 0.33770 0.34197 0.34386 0.34446 Eigenvalues --- 0.34454 0.34622 0.34880 0.35212 0.35341 Eigenvalues --- 0.35361 0.35393 0.35461 0.35523 0.35558 Eigenvalues --- 0.35774 0.35900 0.36006 0.36031 0.36426 Eigenvalues --- 0.37065 0.41228 0.41724 0.42328 0.42817 Eigenvalues --- 0.43606 0.44843 0.44881 0.45338 0.46000 Eigenvalues --- 0.46524 0.46704 0.47235 0.47467 0.47612 Eigenvalues --- 0.48982 0.49261 0.49705 0.50073 0.52272 Eigenvalues --- 0.52731 0.53808 0.55210 0.56896 0.60846 Eigenvalues --- 0.63391 0.66835 1.26458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.45836304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.30853 0.69147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 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2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 0.00000 -0.00000 0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 0.00000 2.09184 A78 2.08928 -0.00000 -0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 -0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00001 -0.00000 -0.00001 -2.85075 D6 -0.76638 -0.00000 -0.00001 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D79 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 -0.00000 0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14098 D83 3.13565 0.00000 -0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 0.00000 0.00000 -0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 -0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 -0.00000 0.00000 3.13003 D88 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 -0.00004 -0.00000 -0.00004 -2.96456 D90 0.17933 -0.00000 -0.00004 -0.00000 -0.00004 0.17929 D91 0.19234 -0.00000 -0.00004 -0.00000 -0.00004 0.19230 D92 -2.94699 -0.00000 -0.00004 -0.00000 -0.00004 -2.94703 D93 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.180111D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641742 2.626065 2 9 0 -3.561109 -1.002409 1.756595 3 9 0 -6.955650 -0.902762 -1.472377 4 8 0 -0.769953 0.268952 -1.209484 5 7 0 -2.130621 1.985609 0.760071 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849556 2.695018 -0.354472 8 7 0 -3.718487 3.485796 0.630270 9 7 0 8.607272 0.942441 -1.740274 10 6 0 -1.496286 -0.218681 -0.105502 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374065 0.792762 1.062288 13 6 0 -2.971538 -0.418620 -0.465979 14 6 0 -0.802685 -2.538963 -0.892610 15 6 0 0.487236 -1.411442 0.912905 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418633 -0.215434 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165429 20 6 0 -4.753958 -0.374365 -2.131858 21 6 0 -3.251887 2.459106 1.323204 22 6 0 2.408396 -1.239981 2.402975 23 6 0 -5.662019 -0.746225 -1.150357 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583201 -0.386455 26 6 0 5.137018 -0.648859 1.222026 27 6 0 3.977538 -0.103097 -0.828214 28 6 0 6.339013 -0.258805 0.653341 29 6 0 5.174330 0.288133 -1.408390 30 6 0 6.362764 0.213452 -0.667795 31 6 0 7.599859 0.615093 -1.259174 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322356 1.061074 1.186856 34 1 0 -1.753686 0.384202 1.997448 35 1 0 -0.131600 -2.137462 -1.653283 36 1 0 -1.793620 -2.675188 -1.333737 37 1 0 -0.427011 -3.514971 -0.574567 38 1 0 -0.980846 1.219561 -1.284091 39 1 0 -2.686654 0.069172 -2.520299 40 1 0 -5.989028 -1.252771 0.927827 41 1 0 -5.091590 -0.214700 -3.150118 42 1 0 -3.676768 2.036305 2.222534 43 1 0 3.091389 -1.215986 3.240745 44 1 0 -2.896499 4.326362 -1.168932 45 1 0 5.135844 -1.027322 2.239277 46 1 0 3.051003 -0.047941 -1.389658 47 1 0 7.261726 -0.321981 1.221124 48 1 0 5.196966 0.653324 -2.430201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998506 3.459423 6.050406 2.945756 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814240 7 N 5.872957 4.588789 6.345543 2.789692 1.350728 8 N 7.093365 4.630050 5.844637 4.735677 2.188316 9 N 9.346144 12.809373 15.674217 9.416352 11.074398 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594284 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393142 2.825928 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942035 4.299520 5.631092 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562306 21 C 5.881787 3.502218 5.730208 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042682 5.805708 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076303 5.078465 6.592802 25 C 7.018090 5.114138 6.190374 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453443 7.744185 27 C 4.966230 8.020051 10.981303 4.777286 6.647929 28 C 6.078595 9.989121 13.478925 7.367907 8.762619 29 C 6.285157 9.380327 12.188468 5.947642 7.806790 30 C 6.760331 10.287820 13.389302 7.153472 8.793005 31 C 8.185127 11.673833 14.635989 8.377114 10.031845 32 H 2.798065 2.367221 6.087576 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563249 2.075267 34 H 3.287753 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967609 6.937209 2.528890 5.178811 36 H 4.822860 3.933492 5.459603 3.119502 5.120609 37 H 3.893305 4.644336 7.088923 3.852117 5.911001 38 H 5.147888 4.565160 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775816 3.076404 5.748178 4.832376 2.128835 43 H 2.450049 6.819388 11.102009 6.076145 6.608581 44 H 7.960985 6.115244 6.626652 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960799 8.004207 46 H 4.891119 7.384439 10.043439 3.838306 5.967067 47 H 6.783149 10.857415 14.481920 8.412189 9.682651 48 H 7.108837 9.847568 12.289219 6.102624 8.102244 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692859 12.806736 0.000000 10 C 3.188373 2.945577 4.382088 10.300610 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368406 1.549739 13 C 4.629672 3.311497 4.123610 11.727965 1.531760 14 C 3.005464 5.364707 6.864313 10.069061 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289139 12.852690 2.570415 17 C 5.439416 3.597749 4.422982 12.081561 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830556 5.038999 4.737026 14.141385 3.860864 20 C 6.781786 4.584295 4.858230 13.431671 3.839634 21 C 6.057991 2.199269 1.323619 12.341994 3.506263 22 C 2.314644 6.420116 7.938146 7.768883 4.752058 23 C 7.359680 5.197159 4.985775 14.380969 4.327050 24 C 2.448461 6.701745 8.668236 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816383 4.038949 26 C 3.734122 7.904371 9.791094 4.832196 6.778503 27 C 2.826803 6.481428 8.616040 4.833160 5.522538 28 C 4.869353 8.763186 10.732003 3.509612 7.872062 29 C 4.210899 7.499254 9.667647 3.510463 6.815534 30 C 5.062683 8.584785 10.678241 2.592191 7.890980 31 C 6.457319 9.717819 11.828605 1.163398 9.206844 32 H 3.327859 4.926119 5.931279 10.929369 2.141607 33 H 2.988710 2.716211 4.209843 9.397894 2.164734 34 H 4.010819 3.298573 3.917844 11.028674 2.202753 35 H 2.762646 5.290665 7.049923 9.266135 2.817750 36 H 4.039089 5.459047 6.746864 11.019576 2.762498 37 H 3.254071 6.374640 7.829189 10.141285 3.496985 38 H 3.749037 1.948286 4.036741 9.602963 1.929582 39 H 5.196859 3.505226 4.760682 11.354462 2.707596 40 H 7.575113 5.862129 5.262881 14.999657 4.724600 41 H 7.517906 5.176184 5.465384 13.819749 4.711254 42 H 6.393844 3.227006 2.153618 12.953688 3.906305 43 H 3.358371 7.254962 8.677313 7.739142 5.765306 44 H 7.140350 2.102550 2.149266 12.004753 4.873283 45 H 4.093167 8.329416 10.067588 5.636276 7.080752 46 H 2.450285 5.710596 7.898950 5.654725 4.728218 47 H 5.836452 9.726265 11.636724 3.489862 8.858520 48 H 4.844867 7.624345 9.842494 3.491386 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395268 5.858884 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515809 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670682 8.285593 6.582116 4.722029 27 C 5.198002 5.745975 6.965661 5.365457 4.114058 28 C 7.343013 7.795166 9.378954 7.654602 5.969861 29 C 6.559489 7.017149 8.230602 6.631984 5.499620 30 C 7.520443 7.949045 9.357854 7.679191 6.297676 31 C 8.893681 9.271033 10.651392 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704774 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562465 43 H 4.949856 5.359200 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339488 6.861263 8.568464 6.881853 4.849368 46 H 4.542864 5.128357 6.104227 4.615534 3.705919 47 H 8.284970 8.708890 10.371853 8.626564 6.868452 48 H 7.024473 7.442807 8.469457 6.967833 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094500 6.831750 4.141342 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595901 4.086199 7.275291 5.192038 4.733795 26 C 9.103092 9.074953 2.508354 10.470053 10.447741 27 C 8.047289 7.457066 2.478027 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363068 8.615408 3.758024 10.640936 9.976634 30 C 10.408472 9.852931 4.267242 11.726637 11.228113 31 C 11.747817 11.061670 5.696008 13.049154 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719567 34 H 2.910734 4.164711 4.700110 4.191949 5.160254 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980546 5.339608 4.158629 3.833326 37 H 4.559700 4.612160 4.325549 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338933 4.593257 7.099263 3.973361 5.092387 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476806 4.611392 7.992614 5.951926 5.145310 45 H 9.243342 9.483320 2.740966 10.615398 10.832423 46 H 7.267109 6.483123 2.664670 8.519202 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474851 48 H 9.689696 8.684224 4.627762 10.909235 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848511 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229294 7.992564 0.000000 26 C 8.946698 3.031410 11.056984 1.403410 9.163917 27 C 7.966058 3.767665 9.666357 1.403456 7.754485 28 C 9.991052 4.412899 12.145603 2.424965 9.996020 29 C 9.120080 4.950962 10.888661 2.425607 8.716514 30 C 10.072167 5.213360 12.072665 2.799705 9.795341 31 C 11.306168 6.618453 13.332008 4.228497 10.879416 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616810 3.889311 34 H 2.646589 4.486129 5.144085 5.965876 4.132300 35 H 6.302706 4.869321 5.724859 4.861526 6.450921 36 H 5.962118 5.803429 4.326550 6.374322 6.414024 37 H 6.875395 4.699029 5.950026 5.372812 7.496382 38 H 3.673158 5.579495 5.078935 5.530394 3.132637 39 H 4.561118 7.205002 3.375561 7.307941 4.113679 40 H 4.628854 8.526017 2.163879 9.961497 5.923754 41 H 5.526695 9.388176 2.146381 9.745327 5.212949 42 H 1.080777 6.913453 4.802093 8.234470 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777507 8.573184 1.081169 45 H 9.129535 2.740619 11.320887 2.164256 9.571443 46 H 7.305568 4.027154 8.744233 2.147713 6.984452 47 H 10.875703 5.078809 13.146372 3.409895 10.940103 48 H 9.419768 5.892395 11.023352 3.410798 8.786340 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510984 8.385686 33 H 5.721003 4.889263 6.811796 6.127504 6.989207 34 H 7.010728 6.408491 8.228722 7.720516 8.544556 35 H 6.183985 4.658798 7.121706 5.839211 6.976729 36 H 7.659744 6.338571 8.713616 7.572264 8.678382 37 H 6.511586 5.577211 7.608512 6.821575 7.746668 38 H 6.870216 5.151972 7.714891 6.226492 7.437787 39 H 8.702322 6.877811 9.572995 7.942252 9.238211 40 H 11.146307 10.185180 12.371092 11.508817 12.540438 41 H 11.132321 9.362306 12.046864 10.424758 11.728063 42 H 9.267899 8.513079 10.394507 9.725310 10.605140 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747148 8.184655 10.470870 9.027896 10.144018 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303219 3.305283 0.000000 34 H 9.906952 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724170 0.000000 36 H 9.953339 2.502550 4.741062 4.523081 1.775829 37 H 9.052997 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302694 4.507413 4.623820 3.485577 40 H 13.889915 4.520848 6.126349 4.664964 6.461755 41 H 12.858347 5.800981 6.571342 6.164229 5.526213 42 H 11.887154 4.723769 3.643595 2.545260 6.708987 43 H 6.627852 5.173382 4.588804 5.251776 5.931971 44 H 11.133516 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843945 5.938092 7.036797 6.643072 46 H 4.598775 5.559542 4.387242 5.894427 3.816354 47 H 2.672886 8.958307 7.709235 9.076289 8.137534 48 H 2.673323 8.039366 6.611527 8.245488 6.065122 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662397 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736811 2.502194 4.302630 42 H 6.196086 7.014368 4.497942 5.229188 4.223841 43 H 6.849706 5.676361 6.556609 8.259966 9.370428 44 H 7.089796 8.242460 3.651739 4.471453 6.714675 45 H 7.968649 6.712039 7.407868 9.222112 11.204174 46 H 5.511436 4.978077 4.227707 5.849168 9.409809 47 H 9.698669 8.516828 8.751710 10.635859 13.286643 48 H 7.819816 7.242043 6.308689 7.905746 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418926 4.165960 9.274571 0.000000 45 H 11.589062 9.329964 2.284366 10.237009 0.000000 46 H 8.332397 7.915486 4.775624 7.386205 4.298246 47 H 13.104338 11.234544 4.719091 11.424053 2.460389 48 H 10.350176 10.114531 6.331462 8.976981 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213751155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670878284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2.25D-15 for 2608 2170. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2395. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1535 433. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000983 -0.000001501 -0.000001200 2 9 0.000000650 -0.000000942 0.000000764 3 9 -0.000000584 0.000000912 0.000002153 4 8 -0.000000444 0.000000678 0.000000465 5 7 0.000000419 -0.000000452 0.000001894 6 7 0.000000129 -0.000000176 -0.000001147 7 7 -0.000000140 0.000000190 0.000002313 8 7 0.000000307 -0.000000218 0.000003291 9 7 -0.000000647 0.000000838 -0.000002705 10 6 -0.000000047 0.000000073 0.000000491 11 6 0.000000118 -0.000000163 -0.000000517 12 6 0.000000404 -0.000000554 0.000000986 13 6 -0.000000182 0.000000283 0.000000920 14 6 -0.000000370 0.000000495 -0.000001091 15 6 0.000000285 -0.000000545 -0.000000940 16 6 0.000000215 -0.000000227 0.000001137 17 6 -0.000000658 0.000001030 0.000001206 18 6 0.000000448 -0.000000658 -0.000001488 19 6 0.000000060 -0.000000030 0.000001489 20 6 -0.000000819 0.000001253 0.000001605 21 6 0.000000592 -0.000000743 0.000002633 22 6 0.000000918 -0.000001387 -0.000001646 23 6 -0.000000415 0.000000719 0.000001752 24 6 0.000000142 -0.000000356 -0.000001802 25 6 -0.000000119 0.000000242 0.000003148 26 6 0.000000444 -0.000000779 -0.000002315 27 6 -0.000000301 0.000000385 -0.000001497 28 6 0.000000264 -0.000000502 -0.000002473 29 6 -0.000000601 0.000000712 -0.000001807 30 6 -0.000000297 0.000000243 -0.000002219 31 6 -0.000000339 0.000000618 -0.000002573 32 1 0.000000389 -0.000000590 -0.000000527 33 1 0.000000469 -0.000000682 0.000000745 34 1 0.000000776 -0.000001113 0.000000905 35 1 -0.000000644 0.000000918 -0.000001132 36 1 -0.000000539 0.000000760 -0.000000800 37 1 -0.000000258 0.000000310 -0.000001788 38 1 -0.000000457 0.000000720 0.000001081 39 1 -0.000000943 0.000001440 0.000001076 40 1 0.000000338 -0.000000447 0.000001597 41 1 -0.000001186 0.000001828 0.000001840 42 1 0.000000860 -0.000001228 0.000002612 43 1 0.000001215 -0.000001882 -0.000001835 44 1 -0.000000369 0.000000674 0.000003567 45 1 0.000000854 -0.000001361 -0.000002499 46 1 -0.000000509 0.000000734 -0.000001160 47 1 0.000000478 -0.000000814 -0.000002922 48 1 -0.000000890 0.000001293 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000023 Search for a local minimum. Step number 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 77 DE= 9.55D-12 DEPred=-3.18D-11 R=-3.00D-01 Trust test=-3.00D-01 RLast= 8.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00148 0.00257 0.00350 0.00377 0.00595 Eigenvalues --- 0.00733 0.01007 0.01224 0.01442 0.01518 Eigenvalues --- 0.01817 0.01899 0.01921 0.02048 0.02059 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02173 Eigenvalues --- 0.02184 0.02197 0.02211 0.02218 0.02223 Eigenvalues --- 0.02243 0.02250 0.02261 0.02269 0.02392 Eigenvalues --- 0.02445 0.02489 0.02511 0.02786 0.04045 Eigenvalues --- 0.04865 0.05135 0.05178 0.05566 0.05642 Eigenvalues --- 0.05686 0.05780 0.06082 0.06662 0.06879 Eigenvalues --- 0.07816 0.08059 0.08462 0.09172 0.12676 Eigenvalues --- 0.13974 0.15107 0.15556 0.15954 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16059 0.16088 0.16222 0.16435 0.17174 Eigenvalues --- 0.17425 0.19774 0.20651 0.21583 0.22122 Eigenvalues --- 0.22594 0.22738 0.23198 0.23859 0.23996 Eigenvalues --- 0.24491 0.24690 0.24925 0.24965 0.25005 Eigenvalues --- 0.25229 0.25593 0.25869 0.26612 0.27394 Eigenvalues --- 0.28289 0.28788 0.29811 0.31398 0.32071 Eigenvalues --- 0.32722 0.33608 0.34200 0.34399 0.34441 Eigenvalues --- 0.34456 0.34617 0.34879 0.35229 0.35339 Eigenvalues --- 0.35364 0.35378 0.35461 0.35523 0.35555 Eigenvalues --- 0.35805 0.35903 0.35990 0.36035 0.36426 Eigenvalues --- 0.37092 0.41139 0.41728 0.42327 0.42802 Eigenvalues --- 0.43648 0.44731 0.44877 0.45315 0.45804 Eigenvalues --- 0.46460 0.46531 0.47057 0.47467 0.47617 Eigenvalues --- 0.48910 0.49252 0.49577 0.49964 0.52263 Eigenvalues --- 0.52743 0.53762 0.55194 0.56935 0.60675 Eigenvalues --- 0.63325 0.66789 1.26359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-9.24168096D-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: 0.73267 0.26733 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 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0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 -0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 -0.00000 0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 -0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 -0.00000 0.00000 -0.00000 3.13003 D88 0.00092 0.00000 0.00000 -0.00000 0.00000 0.00092 D89 -2.96456 0.00000 0.00001 0.00000 0.00001 -2.96455 D90 0.17929 0.00000 0.00001 0.00000 0.00001 0.17930 D91 0.19230 0.00000 0.00001 0.00000 0.00001 0.19231 D92 -2.94703 0.00000 0.00001 0.00000 0.00001 -2.94702 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 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3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 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 0.000008 0.000004 NO Predicted change in Energy=-3.263733D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626066 2 9 0 -3.561108 -1.002406 1.756597 3 9 0 -6.955651 -0.902762 -1.472372 4 8 0 -0.769954 0.268948 -1.209486 5 7 0 -2.130619 1.985610 0.760067 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849553 2.695016 -0.354478 8 7 0 -3.718484 3.485798 0.630263 9 7 0 8.607270 0.942449 -1.740271 10 6 0 -1.496286 -0.218682 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374064 0.792763 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892608 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794985 0.471494 17 6 0 -3.418634 -0.215437 -1.772593 18 6 0 2.653127 -0.967867 1.079331 19 6 0 -5.274815 -0.964054 0.165432 20 6 0 -4.753960 -0.374368 -2.131857 21 6 0 -3.251884 2.459108 1.323199 22 6 0 2.408397 -1.239983 2.402976 23 6 0 -5.662020 -0.746226 -1.150354 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830401 3.583200 -0.386462 26 6 0 5.137019 -0.648872 1.222022 27 6 0 3.977535 -0.103083 -0.828209 28 6 0 6.339014 -0.258816 0.653338 29 6 0 5.174327 0.288149 -1.408383 30 6 0 6.362762 0.213456 -0.667793 31 6 0 7.599857 0.615099 -1.259171 32 1 0 -1.534430 -2.011544 1.065254 33 1 0 -0.322354 1.061074 1.186852 34 1 0 -1.753684 0.384205 1.997446 35 1 0 -0.131601 -2.137467 -1.653281 36 1 0 -1.793621 -2.675191 -1.333735 37 1 0 -0.427012 -3.514974 -0.574563 38 1 0 -0.980845 1.219557 -1.284094 39 1 0 -2.686655 0.069166 -2.520300 40 1 0 -5.989028 -1.252767 0.927831 41 1 0 -5.091592 -0.214705 -3.150117 42 1 0 -3.676765 2.036309 2.222530 43 1 0 3.091390 -1.215989 3.240745 44 1 0 -2.896495 4.326360 -1.168940 45 1 0 5.135847 -1.027346 2.239269 46 1 0 3.050998 -0.047918 -1.389649 47 1 0 7.261728 -0.322001 1.221117 48 1 0 5.196961 0.653351 -2.430191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814237 7 N 5.872960 4.588789 6.345544 2.789692 1.350728 8 N 7.093368 4.630051 5.844638 4.735676 2.188316 9 N 9.346144 12.809370 15.674217 9.416350 11.074391 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251129 9.942035 4.299521 5.631091 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881790 3.502218 5.730208 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042684 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618535 11.076303 5.078465 6.592799 25 C 7.018093 5.114139 6.190375 3.988368 2.087228 26 C 4.704354 8.721707 12.391808 6.453445 7.744189 27 C 4.966229 8.020047 10.981302 4.777283 6.647917 28 C 6.078595 9.989121 13.478926 7.367908 8.762621 29 C 6.285157 9.380323 12.188467 5.947638 7.806778 30 C 6.760331 10.287818 13.389302 7.153471 8.792999 31 C 8.185126 11.673831 14.635989 8.377113 10.031838 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247187 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967610 6.937210 2.528889 5.178811 36 H 4.822859 3.933493 5.459604 3.119501 5.120609 37 H 3.893303 4.644336 7.088923 3.852117 5.911001 38 H 5.147890 4.565160 6.343343 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076404 5.748177 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076147 6.608583 44 H 7.960988 6.115245 6.626654 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960803 8.004216 46 H 4.891119 7.384434 10.043437 3.838299 5.967049 47 H 6.783149 10.857416 14.481921 8.412191 9.682656 48 H 7.108836 9.847563 12.289218 6.102619 8.102227 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692851 12.806727 0.000000 10 C 3.188372 2.945577 4.382087 10.300608 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563353 2.419066 3.596580 10.368401 1.549739 13 C 4.629671 3.311498 4.123610 11.727964 1.531760 14 C 3.005465 5.364707 6.864313 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289139 12.852689 2.570415 17 C 5.439416 3.597750 4.422982 12.081561 2.544528 18 C 1.375641 5.978850 7.786798 6.859393 4.379810 19 C 6.830556 5.039000 4.737026 14.141384 3.860864 20 C 6.781786 4.584296 4.858230 13.431672 3.839634 21 C 6.057989 2.199269 1.323619 12.341987 3.506263 22 C 2.314645 6.420118 7.938148 7.768882 4.752059 23 C 7.359680 5.197160 4.985775 14.380969 4.327050 24 C 2.448461 6.701742 8.668232 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816374 4.038949 26 C 3.734122 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481415 8.616027 4.833160 5.522534 28 C 4.869353 8.763187 10.732005 3.509613 7.872063 29 C 4.210899 7.499241 9.667633 3.510463 6.815530 30 C 5.062683 8.584779 10.678235 2.592191 7.890979 31 C 6.457319 9.717812 11.828597 1.163398 9.206843 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988707 2.716211 4.209843 9.397888 2.164734 34 H 4.010817 3.298573 3.917844 11.028669 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039089 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141289 3.496985 38 H 3.749036 1.948286 4.036741 9.602960 1.929582 39 H 5.196859 3.505226 4.760682 11.354462 2.707596 40 H 7.575112 5.862130 5.262882 14.999655 4.724600 41 H 7.517906 5.176185 5.465384 13.819750 4.711254 42 H 6.393842 3.227006 2.153618 12.953680 3.906305 43 H 3.358371 7.254964 8.677315 7.739141 5.765307 44 H 7.140347 2.102550 2.149266 12.004744 4.873283 45 H 4.093166 8.329425 10.067599 5.636276 7.080754 46 H 2.450287 5.710575 7.898929 5.654725 4.728211 47 H 5.836451 9.726271 11.636731 3.489862 8.858522 48 H 4.844868 7.624326 9.842474 3.491386 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834940 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515806 6.979309 5.317811 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153293 6.670684 8.285594 6.582113 4.722029 27 C 5.198003 5.745965 6.965659 5.365462 4.114059 28 C 7.343012 7.795167 9.378955 7.654601 5.969861 29 C 6.559490 7.017140 8.230600 6.631990 5.499620 30 C 7.520443 7.949040 9.357853 7.679193 6.297676 31 C 8.893681 9.271029 10.651391 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447749 4.797356 7.182833 6.978976 45 H 6.339486 6.861270 8.568466 6.881847 4.849367 46 H 4.542866 5.128343 6.104223 4.615544 3.705920 47 H 8.284969 8.708893 10.371855 8.626560 6.868451 48 H 7.024475 7.442795 8.469453 6.967841 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094500 6.831748 4.141342 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707785 1.467784 9.228711 9.083719 25 C 4.595901 4.086199 7.275290 5.192038 4.733796 26 C 9.103092 9.074954 2.508353 10.470053 10.447742 27 C 8.047287 7.457065 2.478026 9.345297 8.832446 28 C 10.288507 10.054786 3.777563 11.645447 11.437864 29 C 9.363065 8.615407 3.758024 10.640934 9.976634 30 C 10.408470 9.852931 4.267242 11.726636 11.228113 31 C 11.747816 11.061670 5.696008 13.049153 12.424066 32 H 2.755002 3.850921 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603006 5.447138 5.719567 34 H 2.910734 4.164711 4.700109 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970287 36 H 3.372660 2.980546 5.339608 4.158630 3.833326 37 H 4.559700 4.612160 4.325550 5.527746 5.568756 38 H 3.982591 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338933 4.593256 7.099262 3.973361 5.092386 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476807 4.611393 7.992613 5.951927 5.145311 45 H 9.243343 9.483321 2.740965 10.615399 10.832424 46 H 7.267105 6.483121 2.664670 8.519199 7.846962 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689693 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848508 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229295 7.992561 0.000000 26 C 8.946702 3.031410 11.056984 1.403410 9.163921 27 C 7.966046 3.767664 9.666356 1.403456 7.754471 28 C 9.991054 4.412899 12.145604 2.424964 9.996022 29 C 9.120068 4.950961 10.888660 2.425607 8.716499 30 C 10.072161 5.213359 12.072665 2.799705 9.795335 31 C 11.306161 6.618452 13.332007 4.228497 10.879409 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616807 3.889311 34 H 2.646589 4.486130 5.144084 5.965873 4.132300 35 H 6.302706 4.869320 5.724860 4.861527 6.450921 36 H 5.962118 5.803428 4.326551 6.374323 6.414024 37 H 6.875395 4.699028 5.950026 5.372814 7.496382 38 H 3.673157 5.579497 5.078936 5.530393 3.132636 39 H 4.561117 7.205003 3.375561 7.307941 4.113680 40 H 4.628855 8.526016 2.163879 9.961496 5.923755 41 H 5.526695 9.388177 2.146381 9.745327 5.212950 42 H 1.080777 6.913454 4.802092 8.234467 3.148975 43 H 7.577627 1.081162 9.804316 2.946045 8.441354 44 H 3.134277 8.478481 5.777508 8.573181 1.081169 45 H 9.129544 2.740620 11.320888 2.164256 9.571453 46 H 7.305549 4.027153 8.744231 2.147713 6.984430 47 H 10.875708 5.078810 13.146372 3.409895 10.940109 48 H 9.419749 5.892394 11.023351 3.410798 8.786318 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076686 7.510985 8.385686 33 H 5.721006 4.889252 6.811797 6.127492 6.989202 34 H 7.010729 6.408483 8.228722 7.720508 8.544551 35 H 6.183982 4.658805 7.121705 5.839217 6.976731 36 H 7.659741 6.338576 8.713615 7.572269 8.678384 37 H 6.511583 5.577220 7.608510 6.821584 7.746671 38 H 6.870219 5.151965 7.714893 6.226485 7.437784 39 H 8.702323 6.877810 9.572996 7.942251 9.238212 40 H 11.146307 10.185177 12.371092 11.508815 12.540437 41 H 11.132322 9.362307 12.046865 10.424758 11.728064 42 H 9.267902 8.513068 10.394508 9.725298 10.605134 43 H 2.929414 4.310475 4.261211 5.311822 5.293568 44 H 9.747152 8.184641 10.470872 9.027881 10.144011 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303213 3.305283 0.000000 34 H 9.906947 2.580051 1.778741 0.000000 35 H 8.216287 3.061735 4.281752 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053001 2.485091 4.904462 4.855809 1.774381 38 H 8.602002 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507413 4.623820 3.485578 40 H 13.889914 4.520848 6.126349 4.664964 6.461756 41 H 12.858348 5.800981 6.571342 6.164229 5.526214 42 H 11.887148 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588806 5.251776 5.931970 44 H 11.133508 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843943 5.938101 7.036803 6.643065 46 H 4.598775 5.559544 4.387223 5.894414 3.816366 47 H 2.672886 8.958306 7.709240 9.076292 8.137530 48 H 2.673323 8.039368 6.611511 8.245476 6.065132 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662396 2.400290 0.000000 40 H 4.973873 6.189571 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196086 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556611 8.259967 9.370427 44 H 7.089795 8.242460 3.651739 4.471454 6.714676 45 H 7.968643 6.712030 7.407873 9.222113 11.204175 46 H 5.511445 4.978092 4.227694 5.849166 9.409806 47 H 9.698666 8.516823 8.751714 10.635861 13.286643 48 H 7.819824 7.242056 6.308678 7.905745 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577739 0.000000 44 H 5.418928 4.165960 9.274573 0.000000 45 H 11.589063 9.329973 2.284370 10.237020 0.000000 46 H 8.332397 7.915468 4.775622 7.386182 4.298246 47 H 13.104340 11.234549 4.719092 11.424059 2.460390 48 H 10.350176 10.114514 6.331459 8.976958 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214336576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671463687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.00D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2518 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000965 -0.000001511 -0.000001167 2 9 0.000000681 -0.000000958 0.000000867 3 9 -0.000000507 0.000000921 0.000002173 4 8 -0.000000449 0.000000664 0.000000485 5 7 0.000000360 -0.000000396 0.000001904 6 7 0.000000084 -0.000000191 -0.000001136 7 7 -0.000000103 0.000000249 0.000002223 8 7 0.000000291 -0.000000308 0.000003420 9 7 -0.000000624 0.000000839 -0.000002717 10 6 0.000000010 0.000000079 0.000000451 11 6 0.000000116 -0.000000169 -0.000000536 12 6 0.000000433 -0.000000617 0.000000996 13 6 -0.000000112 0.000000309 0.000000926 14 6 -0.000000358 0.000000505 -0.000001095 15 6 0.000000367 -0.000000521 -0.000000982 16 6 0.000000117 -0.000000233 0.000001084 17 6 -0.000000711 0.000001036 0.000001130 18 6 0.000000409 -0.000000651 -0.000001573 19 6 0.000000020 -0.000000028 0.000001441 20 6 -0.000000820 0.000001244 0.000001649 21 6 0.000000488 -0.000000687 0.000002661 22 6 0.000000906 -0.000001396 -0.000001594 23 6 -0.000000447 0.000000716 0.000001747 24 6 0.000000200 -0.000000349 -0.000001790 25 6 -0.000000029 0.000000190 0.000003101 26 6 0.000000434 -0.000000773 -0.000002308 27 6 -0.000000292 0.000000385 -0.000001516 28 6 0.000000255 -0.000000461 -0.000002556 29 6 -0.000000496 0.000000696 -0.000001766 30 6 -0.000000218 0.000000277 -0.000002287 31 6 -0.000000532 0.000000559 -0.000002476 32 1 0.000000372 -0.000000595 -0.000000512 33 1 0.000000479 -0.000000679 0.000000742 34 1 0.000000767 -0.000001116 0.000000923 35 1 -0.000000652 0.000000915 -0.000001120 36 1 -0.000000544 0.000000759 -0.000000801 37 1 -0.000000261 0.000000315 -0.000001788 38 1 -0.000000470 0.000000723 0.000001087 39 1 -0.000000940 0.000001444 0.000001085 40 1 0.000000353 -0.000000446 0.000001594 41 1 -0.000001178 0.000001829 0.000001849 42 1 0.000000882 -0.000001220 0.000002576 43 1 0.000001227 -0.000001880 -0.000001815 44 1 -0.000000376 0.000000689 0.000003557 45 1 0.000000849 -0.000001344 -0.000002494 46 1 -0.000000515 0.000000720 -0.000001161 47 1 0.000000468 -0.000000805 -0.000002909 48 1 -0.000000902 0.000001270 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000071 RMS 0.000000014 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 78 DE= -3.73D-11 DEPred=-3.26D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00139 0.00249 0.00351 0.00376 0.00601 Eigenvalues --- 0.00729 0.01016 0.01286 0.01452 0.01518 Eigenvalues --- 0.01817 0.01901 0.01929 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02243 0.02250 0.02260 0.02270 0.02394 Eigenvalues --- 0.02459 0.02484 0.02513 0.02788 0.04043 Eigenvalues --- 0.04865 0.05117 0.05191 0.05590 0.05640 Eigenvalues --- 0.05686 0.05779 0.06102 0.06670 0.06867 Eigenvalues --- 0.07827 0.08065 0.08473 0.09175 0.12671 Eigenvalues --- 0.14130 0.15161 0.15564 0.15957 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16057 0.16087 0.16231 0.16435 0.17171 Eigenvalues --- 0.17463 0.19714 0.20686 0.21752 0.22114 Eigenvalues --- 0.22615 0.22745 0.23149 0.23862 0.24001 Eigenvalues --- 0.24488 0.24678 0.24919 0.24972 0.25011 Eigenvalues --- 0.25225 0.25606 0.25873 0.26587 0.27375 Eigenvalues --- 0.28306 0.28809 0.29821 0.31406 0.32163 Eigenvalues --- 0.32729 0.33735 0.34197 0.34402 0.34446 Eigenvalues --- 0.34459 0.34618 0.34875 0.35229 0.35341 Eigenvalues --- 0.35364 0.35389 0.35463 0.35526 0.35557 Eigenvalues --- 0.35810 0.35903 0.36006 0.36037 0.36443 Eigenvalues --- 0.37072 0.41099 0.41709 0.42317 0.42815 Eigenvalues --- 0.43547 0.44812 0.44920 0.45333 0.45992 Eigenvalues --- 0.46522 0.46614 0.47090 0.47464 0.47620 Eigenvalues --- 0.48959 0.49245 0.49664 0.49971 0.52252 Eigenvalues --- 0.52666 0.53797 0.55159 0.56902 0.60762 Eigenvalues --- 0.63369 0.66836 1.26329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.52657545D-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= 1.38850502D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 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0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00000 -0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 -0.00000 -0.00000 1.94365 D14 -2.26059 -0.00000 0.00000 -0.00000 -0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 -0.00000 -0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 0.00000 0.00000 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90205 D39 1.23886 -0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95168 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88128 -0.00000 0.00000 -0.00000 -0.00000 1.88128 D64 -1.24755 -0.00000 0.00000 -0.00000 -0.00000 -1.24755 D65 -2.23667 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0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96455 -0.00000 0.00000 -0.00001 -0.00001 -2.96456 D90 0.17930 -0.00000 0.00000 -0.00001 -0.00001 0.17929 D91 0.19231 -0.00000 0.00000 -0.00001 -0.00001 0.19230 D92 -2.94702 -0.00000 0.00000 -0.00001 -0.00001 -2.94703 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-6.223663D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641740 2.626065 2 9 0 -3.561110 -1.002410 1.756594 3 9 0 -6.955649 -0.902762 -1.472379 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130622 1.985609 0.760073 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849557 2.695018 -0.354470 8 7 0 -3.718490 3.485794 0.630271 9 7 0 8.607273 0.942437 -1.740276 10 6 0 -1.496286 -0.218680 -0.105502 11 6 0 -0.874463 -1.586275 0.302043 12 6 0 -1.374066 0.792762 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892611 15 6 0 0.487237 -1.411442 0.912906 16 6 0 -3.933904 -0.794986 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967865 1.079330 19 6 0 -5.274815 -0.964056 0.165428 20 6 0 -4.753957 -0.374364 -2.131859 21 6 0 -3.251889 2.459104 1.323205 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662018 -0.746225 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830407 3.583200 -0.386453 26 6 0 5.137018 -0.648857 1.222026 27 6 0 3.977539 -0.103100 -0.828216 28 6 0 6.339014 -0.258804 0.653341 29 6 0 5.174331 0.288129 -1.408391 30 6 0 6.362764 0.213450 -0.667796 31 6 0 7.599859 0.615090 -1.259175 32 1 0 -1.534429 -2.011544 1.065252 33 1 0 -0.322357 1.061075 1.186858 34 1 0 -1.753687 0.384202 1.997449 35 1 0 -0.131600 -2.137460 -1.653283 36 1 0 -1.793620 -2.675187 -1.333738 37 1 0 -0.427010 -3.514970 -0.574568 38 1 0 -0.980846 1.219563 -1.284089 39 1 0 -2.686653 0.069173 -2.520299 40 1 0 -5.989028 -1.252772 0.927825 41 1 0 -5.091588 -0.214699 -3.150119 42 1 0 -3.676770 2.036302 2.222535 43 1 0 3.091389 -1.215984 3.240745 44 1 0 -2.896501 4.326361 -1.168930 45 1 0 5.135844 -1.027317 2.239279 46 1 0 3.051004 -0.047946 -1.389660 47 1 0 7.261726 -0.321978 1.221124 48 1 0 5.196968 0.653318 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998504 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814241 7 N 5.872955 4.588788 6.345543 2.789692 1.350728 8 N 7.093364 4.630048 5.844635 4.735676 2.188316 9 N 9.346144 12.809374 15.674216 9.416352 11.074401 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594283 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393141 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299519 5.631093 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881786 3.502216 5.730207 4.167886 1.341102 22 C 1.712961 6.009098 10.139893 5.042681 5.805708 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618537 11.076302 5.078465 6.592804 25 C 7.018089 5.114137 6.190372 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453442 7.744186 27 C 4.966230 8.020052 10.981303 4.777287 6.647933 28 C 6.078595 9.989122 13.478925 7.367906 8.762620 29 C 6.285158 9.380328 12.188467 5.947642 7.806794 30 C 6.760331 10.287821 13.389302 7.153472 8.793007 31 C 8.185127 11.673834 14.635988 8.377114 10.031847 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247182 3.882279 7.411394 2.563248 2.075267 34 H 3.287752 2.290738 6.384073 3.356400 2.058564 35 H 4.398904 4.967609 6.937208 2.528890 5.178811 36 H 4.822860 3.933492 5.459602 3.119503 5.120609 37 H 3.893306 4.644336 7.088922 3.852117 5.911001 38 H 5.147887 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375712 42 H 5.775815 3.076402 5.748176 4.832375 2.128835 43 H 2.450049 6.819388 11.102009 6.076144 6.608581 44 H 7.960984 6.115243 6.626650 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960798 8.004206 46 H 4.891119 7.384441 10.043438 3.838307 5.967072 47 H 6.783149 10.857416 14.481920 8.412188 9.682651 48 H 7.108837 9.847570 12.289219 6.102625 8.102249 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979288 2.255649 0.000000 9 N 7.602347 10.692862 12.806740 0.000000 10 C 3.188373 2.945577 4.382087 10.300610 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563356 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311497 4.123608 11.727965 1.531760 14 C 3.005463 5.364707 6.864312 10.069060 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499270 4.148113 4.289137 12.852691 2.570415 17 C 5.439416 3.597749 4.422980 12.081561 2.544528 18 C 1.375641 5.978852 7.786800 6.859393 4.379811 19 C 6.830556 5.038998 4.737023 14.141385 3.860864 20 C 6.781786 4.584295 4.858228 13.431671 3.839634 21 C 6.057992 2.199269 1.323619 12.341998 3.506262 22 C 2.314644 6.420115 7.938146 7.768883 4.752058 23 C 7.359680 5.197158 4.985773 14.380968 4.327050 24 C 2.448461 6.701747 8.668238 5.391895 5.480412 25 C 6.427170 1.323615 1.353480 11.816387 4.038949 26 C 3.734123 7.904371 9.791095 4.832196 6.778503 27 C 2.826803 6.481431 8.616044 4.833160 5.522539 28 C 4.869353 8.763187 10.732005 3.509612 7.872062 29 C 4.210898 7.499258 9.667651 3.510463 6.815534 30 C 5.062683 8.584788 10.678245 2.592191 7.890981 31 C 6.457319 9.717822 11.828609 1.163398 9.206845 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988712 2.716211 4.209843 9.397897 2.164734 34 H 4.010821 3.298573 3.917844 11.028676 2.202753 35 H 2.762646 5.290666 7.049922 9.266134 2.817750 36 H 4.039088 5.459047 6.746862 11.019575 2.762498 37 H 3.254070 6.374640 7.829188 10.141283 3.496985 38 H 3.749038 1.948287 4.036741 9.602965 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575113 5.862128 5.262878 14.999657 4.724600 41 H 7.517906 5.176184 5.465382 13.819748 4.711254 42 H 6.393845 3.227006 2.153618 12.953692 3.906304 43 H 3.358371 7.254961 8.677313 7.739142 5.765305 44 H 7.140351 2.102550 2.149266 12.004757 4.873283 45 H 4.093168 8.329415 10.067588 5.636276 7.080751 46 H 2.450285 5.710602 7.898955 5.654725 4.728219 47 H 5.836452 9.726265 11.636726 3.489861 8.858520 48 H 4.844867 7.624351 9.842501 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395269 5.858884 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802084 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515810 6.979309 5.317810 3.577567 25 C 5.569849 3.465015 4.005097 6.469059 6.135270 26 C 6.153294 6.670682 8.285593 6.582116 4.722029 27 C 5.198002 5.745977 6.965661 5.365455 4.114058 28 C 7.343013 7.795167 9.378954 7.654602 5.969861 29 C 6.559489 7.017152 8.230602 6.631982 5.499620 30 C 7.520443 7.949046 9.357854 7.679190 6.297676 31 C 8.893681 9.271036 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645037 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797355 7.182832 6.978976 45 H 6.339488 6.861262 8.568464 6.881854 4.849368 46 H 4.542863 5.128361 6.104227 4.615531 3.705918 47 H 8.284970 8.708890 10.371853 8.626564 6.868452 48 H 7.024473 7.442811 8.469457 6.967831 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094499 6.831751 4.141340 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083719 25 C 4.595899 4.086197 7.275292 5.192036 4.733794 26 C 9.103092 9.074952 2.508354 10.470053 10.447741 27 C 8.047290 7.457065 2.478026 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645447 11.437862 29 C 9.363068 8.615408 3.758024 10.640937 9.976634 30 C 10.408472 9.852930 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696008 13.049154 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603008 5.447138 5.719567 34 H 2.910734 4.164712 4.700111 4.191950 5.160255 35 H 4.557897 3.809594 4.073062 5.580076 4.970285 36 H 3.372659 2.980545 5.339608 4.158628 3.833325 37 H 4.559699 4.612160 4.325549 5.527746 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338931 4.593255 7.099264 3.973359 5.092386 43 H 7.563117 8.277381 2.219313 8.917085 9.545819 44 H 5.476805 4.611391 7.992615 5.951924 5.145308 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267110 6.483123 2.664670 8.519203 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689697 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848513 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229292 7.992566 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163918 27 C 7.966062 3.767665 9.666357 1.403456 7.754489 28 C 9.991054 4.412899 12.145603 2.424964 9.996022 29 C 9.120085 4.950962 10.888661 2.425607 8.716518 30 C 10.072170 5.213360 12.072665 2.799705 9.795344 31 C 11.306172 6.618453 13.332007 4.228497 10.879420 32 H 4.796134 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772374 6.102532 4.616812 3.889311 34 H 2.646589 4.486129 5.144085 5.965877 4.132300 35 H 6.302705 4.869321 5.724858 4.861526 6.450921 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875394 4.699029 5.950025 5.372811 7.496381 38 H 3.673157 5.579494 5.078935 5.530394 3.132636 39 H 4.561117 7.205001 3.375561 7.307940 4.113678 40 H 4.628853 8.526018 2.163879 9.961498 5.923752 41 H 5.526694 9.388175 2.146381 9.745326 5.212948 42 H 1.080777 6.913453 4.802091 8.234472 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441351 44 H 3.134277 8.478479 5.777505 8.573186 1.081169 45 H 9.129534 2.740619 11.320887 2.164256 9.571442 46 H 7.305573 4.027154 8.744233 2.147713 6.984457 47 H 10.875704 5.078809 13.146371 3.409895 10.940104 48 H 9.419773 5.892396 11.023352 3.410798 8.786346 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721003 4.889267 6.811797 6.127507 6.989210 34 H 7.010728 6.408494 8.228723 7.720519 8.544558 35 H 6.183986 4.658796 7.121706 5.839209 6.976728 36 H 7.659744 6.338569 8.713616 7.572262 8.678381 37 H 6.511587 5.577208 7.608512 6.821572 7.746666 38 H 6.870216 5.151974 7.714891 6.226494 7.437788 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371093 11.508818 12.540439 41 H 11.132320 9.362306 12.046863 10.424757 11.728062 42 H 9.267900 8.513083 10.394509 9.725314 10.605143 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747149 8.184659 10.470871 9.027901 10.144022 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303222 3.305283 0.000000 34 H 9.906954 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281754 4.724171 0.000000 36 H 9.953338 2.502550 4.741062 4.523081 1.775829 37 H 9.052995 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623820 3.485576 40 H 13.889916 4.520849 6.126349 4.664965 6.461754 41 H 12.858346 5.800982 6.571342 6.164230 5.526212 42 H 11.887158 4.723768 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588803 5.251775 5.931971 44 H 11.133520 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843945 5.938091 7.036796 6.643073 46 H 4.598775 5.559542 4.387246 5.894430 3.816351 47 H 2.672886 8.958308 7.709236 9.076289 8.137534 48 H 2.673323 8.039366 6.611531 8.245491 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196084 7.014367 4.497942 5.229187 4.223839 43 H 6.849706 5.676361 6.556608 8.259965 9.370429 44 H 7.089795 8.242459 3.651739 4.471453 6.714673 45 H 7.968650 6.712041 7.407867 9.222111 11.204175 46 H 5.511434 4.978073 4.227711 5.849168 9.409810 47 H 9.698670 8.516828 8.751710 10.635858 13.286643 48 H 7.819814 7.242039 6.308692 7.905745 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418925 4.165960 9.274570 0.000000 45 H 11.589061 9.329964 2.284366 10.237008 0.000000 46 H 8.332397 7.915490 4.775625 7.386210 4.298246 47 H 13.104337 11.234545 4.719091 11.424053 2.460389 48 H 10.350175 10.114536 6.331462 8.976987 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214213884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671340930 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.00D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 3.92D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3188 617. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000946 -0.000001514 -0.000001143 2 9 0.000000677 -0.000000958 0.000000878 3 9 -0.000000541 0.000000918 0.000002166 4 8 -0.000000454 0.000000665 0.000000438 5 7 0.000000239 -0.000000400 0.000002004 6 7 0.000000071 -0.000000196 -0.000001107 7 7 -0.000000045 0.000000258 0.000002108 8 7 0.000000298 -0.000000391 0.000003452 9 7 -0.000000652 0.000000832 -0.000002705 10 6 0.000000016 0.000000054 0.000000485 11 6 0.000000093 -0.000000182 -0.000000551 12 6 0.000000469 -0.000000642 0.000000987 13 6 -0.000000118 0.000000308 0.000000914 14 6 -0.000000363 0.000000502 -0.000001095 15 6 0.000000429 -0.000000498 -0.000001021 16 6 0.000000109 -0.000000228 0.000001043 17 6 -0.000000718 0.000001037 0.000001142 18 6 0.000000327 -0.000000644 -0.000001638 19 6 0.000000016 -0.000000022 0.000001440 20 6 -0.000000817 0.000001238 0.000001663 21 6 0.000000501 -0.000000645 0.000002676 22 6 0.000000932 -0.000001413 -0.000001528 23 6 -0.000000410 0.000000721 0.000001758 24 6 0.000000242 -0.000000349 -0.000001777 25 6 -0.000000038 0.000000228 0.000003134 26 6 0.000000438 -0.000000789 -0.000002285 27 6 -0.000000341 0.000000390 -0.000001527 28 6 0.000000242 -0.000000496 -0.000002496 29 6 -0.000000525 0.000000712 -0.000001773 30 6 -0.000000241 0.000000276 -0.000002286 31 6 -0.000000409 0.000000598 -0.000002536 32 1 0.000000374 -0.000000594 -0.000000510 33 1 0.000000478 -0.000000662 0.000000748 34 1 0.000000760 -0.000001116 0.000000906 35 1 -0.000000653 0.000000916 -0.000001116 36 1 -0.000000538 0.000000761 -0.000000795 37 1 -0.000000261 0.000000316 -0.000001786 38 1 -0.000000452 0.000000734 0.000001094 39 1 -0.000000932 0.000001434 0.000001100 40 1 0.000000361 -0.000000445 0.000001601 41 1 -0.000001184 0.000001828 0.000001841 42 1 0.000000895 -0.000001193 0.000002534 43 1 0.000001238 -0.000001880 -0.000001825 44 1 -0.000000372 0.000000683 0.000003550 45 1 0.000000847 -0.000001366 -0.000002517 46 1 -0.000000515 0.000000737 -0.000001150 47 1 0.000000487 -0.000000822 -0.000002913 48 1 -0.000000906 0.000001296 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001209 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 0.000000027 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 79 Trust test= 0.00D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00159 0.00259 0.00342 0.00376 0.00599 Eigenvalues --- 0.00732 0.01014 0.01265 0.01451 0.01518 Eigenvalues --- 0.01817 0.01900 0.01927 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02223 Eigenvalues --- 0.02243 0.02250 0.02261 0.02270 0.02392 Eigenvalues --- 0.02458 0.02486 0.02512 0.02787 0.04041 Eigenvalues --- 0.04865 0.05111 0.05185 0.05579 0.05641 Eigenvalues --- 0.05686 0.05776 0.06086 0.06663 0.06877 Eigenvalues --- 0.07815 0.08060 0.08467 0.09174 0.12658 Eigenvalues --- 0.14029 0.15143 0.15558 0.15951 0.15996 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16057 0.16089 0.16230 0.16437 0.17175 Eigenvalues --- 0.17436 0.19700 0.20696 0.21710 0.22113 Eigenvalues --- 0.22610 0.22743 0.23150 0.23865 0.23994 Eigenvalues --- 0.24467 0.24680 0.24919 0.24970 0.25008 Eigenvalues --- 0.25222 0.25605 0.25871 0.26587 0.27385 Eigenvalues --- 0.28314 0.28794 0.29815 0.31400 0.32141 Eigenvalues --- 0.32713 0.33716 0.34204 0.34411 0.34445 Eigenvalues --- 0.34460 0.34616 0.34878 0.35238 0.35340 Eigenvalues --- 0.35364 0.35384 0.35463 0.35525 0.35557 Eigenvalues --- 0.35814 0.35901 0.36004 0.36031 0.36466 Eigenvalues --- 0.37093 0.41094 0.41720 0.42316 0.42808 Eigenvalues --- 0.43538 0.44787 0.44906 0.45329 0.45949 Eigenvalues --- 0.46525 0.46561 0.47097 0.47461 0.47610 Eigenvalues --- 0.48950 0.49257 0.49672 0.49919 0.52268 Eigenvalues --- 0.52633 0.53787 0.55122 0.56924 0.60766 Eigenvalues --- 0.63345 0.66830 1.26367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.62159016D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.58651042D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004042 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.311438D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626067 2 9 0 -3.561105 -1.002390 1.756605 3 9 0 -6.955657 -0.902760 -1.472355 4 8 0 -0.769955 0.268931 -1.209497 5 7 0 -2.130607 1.985612 0.760048 6 7 0 1.554259 -1.071638 0.258289 7 7 0 -1.849540 2.695009 -0.354502 8 7 0 -3.718466 3.485806 0.630238 9 7 0 8.607260 0.942484 -1.740256 10 6 0 -1.496284 -0.218689 -0.105508 11 6 0 -0.874467 -1.586283 0.302048 12 6 0 -1.374055 0.792764 1.062273 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802692 -2.538979 -0.892598 15 6 0 0.487234 -1.411449 0.912909 16 6 0 -3.933903 -0.794978 0.471502 17 6 0 -3.418638 -0.215451 -1.772591 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964044 0.165445 20 6 0 -4.753965 -0.374380 -2.131850 21 6 0 -3.251869 2.459119 1.323180 22 6 0 2.408397 -1.239994 2.402976 23 6 0 -5.662024 -0.746226 -1.150342 24 6 0 3.939740 -0.572672 0.493817 25 6 0 -2.830385 3.583197 -0.386490 26 6 0 5.137023 -0.648919 1.222008 27 6 0 3.977523 -0.103028 -0.828187 28 6 0 6.339016 -0.258854 0.653327 29 6 0 5.174313 0.288214 -1.408358 30 6 0 6.362755 0.213474 -0.667784 31 6 0 7.599848 0.615127 -1.259159 32 1 0 -1.534434 -2.011543 1.065261 33 1 0 -0.322344 1.061072 1.186835 34 1 0 -1.753675 0.384214 1.997437 35 1 0 -0.131605 -2.137487 -1.653273 36 1 0 -1.793627 -2.675204 -1.333724 37 1 0 -0.427022 -3.514987 -0.574546 38 1 0 -0.980841 1.219541 -1.284110 39 1 0 -2.686660 0.069144 -2.520303 40 1 0 -5.989028 -1.252749 0.927849 41 1 0 -5.091600 -0.214723 -3.150110 42 1 0 -3.676750 2.036328 2.222514 43 1 0 3.091391 -1.215999 3.240744 44 1 0 -2.896477 4.326352 -1.168973 45 1 0 5.135856 -1.027440 2.239238 46 1 0 3.050980 -0.047828 -1.389615 47 1 0 7.261736 -0.322077 1.221093 48 1 0 5.196940 0.653459 -2.430151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549464 4.266678 6.301179 0.000000 5 N 4.998519 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685753 3.058347 4.814226 7 N 5.872971 4.588790 6.345547 2.789691 1.350728 8 N 7.093378 4.630051 5.844640 4.735676 2.188316 9 N 9.346142 12.809359 15.674217 9.416344 11.074359 10 C 3.816995 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395310 3.813933 12 C 3.594297 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121678 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251124 9.942034 4.299523 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881800 3.502218 5.730209 4.167886 1.341102 22 C 1.712962 6.009093 10.139892 5.042691 5.805713 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618528 11.076302 5.078464 6.592785 25 C 7.018104 5.114139 6.190378 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453452 7.744198 27 C 4.966227 8.020032 10.981299 4.777268 6.647868 28 C 6.078595 9.989118 13.478927 7.367913 8.762621 29 C 6.285155 9.380308 12.188465 5.947624 7.806728 30 C 6.760330 10.287808 13.389302 7.153466 8.792973 31 C 8.185125 11.673820 14.635988 8.377107 10.031809 32 H 2.798064 2.367222 6.087573 3.310515 4.052878 33 H 3.247200 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290737 6.384072 3.356400 2.058564 35 H 4.398898 4.967614 6.937216 2.528889 5.178810 36 H 4.822855 3.933499 5.459608 3.119498 5.120609 37 H 3.893294 4.644339 7.088925 3.852117 5.911001 38 H 5.147899 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375714 42 H 5.775828 3.076403 5.748176 4.832375 2.128835 43 H 2.450050 6.819384 11.102008 6.076154 6.608587 44 H 7.961000 6.115246 6.626658 4.581092 3.128377 45 H 4.437414 8.710379 12.648958 6.960815 8.004247 46 H 4.891116 7.384413 10.043432 3.838271 5.966973 47 H 6.783150 10.857416 14.481923 8.412200 9.682670 48 H 7.108834 9.847544 12.289215 6.102597 8.102157 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979274 2.255649 0.000000 9 N 7.602348 10.692817 12.806687 0.000000 10 C 3.188367 2.945577 4.382088 10.300599 0.000000 11 C 2.483039 4.439740 5.824270 10.023413 1.556622 12 C 3.563342 2.419066 3.596580 10.368377 1.549739 13 C 4.629669 3.311499 4.123611 11.727958 1.531760 14 C 3.005469 5.364707 6.864314 10.069077 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528675 16 C 5.499266 4.148116 4.289140 12.852682 2.570415 17 C 5.439415 3.597753 4.422984 12.081560 2.544528 18 C 1.375640 5.978844 7.786790 6.859392 4.379808 19 C 6.830554 5.039001 4.737027 14.141379 3.860864 20 C 6.781786 4.584299 4.858232 13.431672 3.839634 21 C 6.057978 2.199269 1.323619 12.341951 3.506263 22 C 2.314645 6.420122 7.938150 7.768880 4.752062 23 C 7.359679 5.197162 4.985777 14.380967 4.327050 24 C 2.448461 6.701728 8.668216 5.391894 5.480407 25 C 6.427156 1.323615 1.353480 11.816335 4.038950 26 C 3.734119 7.904385 9.791109 4.832196 6.778507 27 C 2.826808 6.481362 8.615972 4.833160 5.522518 28 C 4.869351 8.763189 10.732006 3.509613 7.872063 29 C 4.210903 7.499186 9.667574 3.510463 6.815515 30 C 5.062683 8.584752 10.678204 2.592191 7.890971 31 C 6.457320 9.717781 11.828561 1.163398 9.206834 32 H 3.327860 4.926119 5.931280 10.929371 2.141607 33 H 2.988694 2.716211 4.209842 9.397860 2.164734 34 H 4.010807 3.298573 3.917845 11.028644 2.202753 35 H 2.762651 5.290665 7.049923 9.266151 2.817750 36 H 4.039093 5.459047 6.746865 11.019591 2.762498 37 H 3.254081 6.374640 7.829190 10.141310 3.496985 38 H 3.749030 1.948285 4.036740 9.602943 1.929583 39 H 5.196859 3.505229 4.760683 11.354463 2.707596 40 H 7.575110 5.862131 5.262882 14.999648 4.724600 41 H 7.517907 5.176188 5.465386 13.819754 4.711254 42 H 6.393832 3.227006 2.153618 12.953646 3.906305 43 H 3.358371 7.254970 8.677319 7.739135 5.765310 44 H 7.140338 2.102550 2.149266 12.004703 4.873284 45 H 4.093159 8.329459 10.067636 5.636277 7.080763 46 H 2.450296 5.710492 7.898846 5.654725 4.728186 47 H 5.836448 9.726287 11.636748 3.489861 8.858526 48 H 4.844873 7.624247 9.842389 3.491385 7.138898 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664765 4.395260 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397268 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515794 6.979306 5.317816 3.577567 25 C 5.569849 3.465015 4.005100 6.469060 6.135269 26 C 6.153290 6.670689 8.285596 6.582104 4.722026 27 C 5.198007 5.745926 6.965648 5.365488 4.114061 28 C 7.343010 7.795166 9.378955 7.654596 5.969859 29 C 6.559494 7.017102 8.230590 6.632014 5.499622 30 C 7.520444 7.949020 9.357848 7.679204 6.297676 31 C 8.893682 9.271006 10.651385 8.982507 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069574 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728839 39 H 3.740340 3.883479 2.130570 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619856 5.707832 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708382 6.236792 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419632 4.447749 4.797358 7.182833 6.978975 45 H 6.339479 6.861292 8.568471 6.881823 4.849361 46 H 4.542873 5.128283 6.104206 4.615588 3.705924 47 H 8.284966 8.708903 10.371858 8.626548 6.868449 48 H 7.024481 7.442742 8.469439 6.967877 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094501 6.831741 4.141342 4.714047 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707785 1.467783 9.228708 9.083720 25 C 4.595903 4.086202 7.275284 5.192040 4.733800 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047276 7.457059 2.478026 9.345289 8.832443 28 C 10.288506 10.054789 3.777563 11.645447 11.437867 29 C 9.363054 8.615402 3.758024 10.640926 9.976632 30 C 10.408464 9.852930 4.267241 11.726632 11.228114 31 C 11.747809 11.061669 5.696007 13.049148 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602998 5.447138 5.719568 34 H 2.910733 4.164711 4.700100 4.191948 5.160254 35 H 4.557902 3.809600 4.073064 5.580083 4.970292 36 H 3.372665 2.980545 5.339609 4.158636 3.833327 37 H 4.559702 4.612160 4.325553 5.527749 5.568757 38 H 3.982591 2.870657 4.855548 5.030654 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338932 4.593256 7.099253 3.973359 5.092386 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476809 4.611397 7.992607 5.951929 5.145315 45 H 9.243347 9.483326 2.740964 10.615401 10.832427 46 H 7.267089 6.483111 2.664670 8.519187 7.846956 47 H 11.230666 11.092516 4.655797 12.597288 12.474856 48 H 9.689678 8.684215 4.627762 10.909222 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848492 2.536773 9.743062 0.000000 25 C 2.089060 7.647819 5.229298 7.992546 0.000000 26 C 8.946710 3.031411 11.056985 1.403410 9.163932 27 C 7.965995 3.767661 9.666351 1.403456 7.754416 28 C 9.991054 4.412899 12.145605 2.424964 9.996024 29 C 9.120014 4.950958 10.888656 2.425606 8.716440 30 C 10.072132 5.213357 12.072663 2.799705 9.795305 31 C 11.306129 6.618450 13.332006 4.228497 10.879373 32 H 4.796136 4.234464 4.852517 5.688891 5.923528 33 H 3.248882 3.772380 6.102532 4.616791 3.889310 34 H 2.646589 4.486129 5.144084 5.965860 4.132300 35 H 6.302706 4.869318 5.724865 4.861532 6.450921 36 H 5.962120 5.803427 4.326555 6.374327 6.414024 37 H 6.875396 4.699025 5.950028 5.372823 7.496382 38 H 3.673156 5.579502 5.078937 5.530386 3.132636 39 H 4.561118 7.205007 3.375561 7.307943 4.113682 40 H 4.628854 8.526013 2.163880 9.961492 5.923756 41 H 5.526696 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913455 4.802091 8.234452 3.148975 43 H 7.577630 1.081162 9.804315 2.946043 8.441359 44 H 3.134277 8.478485 5.777511 8.573166 1.081169 45 H 9.129577 2.740625 11.320890 2.164255 9.571490 46 H 7.305473 4.027148 8.744224 2.147713 6.984344 47 H 10.875723 5.078811 13.146375 3.409895 10.940128 48 H 9.419675 5.892390 11.023345 3.410798 8.786232 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132638 8.076684 7.510989 8.385687 33 H 5.721013 4.889202 6.811796 6.127445 6.989177 34 H 7.010732 6.408447 8.228720 7.720471 8.544531 35 H 6.183972 4.658833 7.121699 5.839244 6.976741 36 H 7.659733 6.338598 8.713610 7.572292 8.678393 37 H 6.511570 5.577259 7.608505 6.821622 7.746689 38 H 6.870227 5.151934 7.714896 6.226454 7.437771 39 H 8.702328 6.877807 9.573000 7.942248 9.238212 40 H 11.146306 10.185168 12.371090 11.508806 12.540431 41 H 11.132325 9.362307 12.046870 10.424760 11.728067 42 H 9.267909 8.513020 10.394507 9.725248 10.605106 43 H 2.929417 4.310468 4.261211 5.311814 5.293563 44 H 9.747165 8.184584 10.470875 9.027819 10.143980 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303186 3.305284 0.000000 34 H 9.906924 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281749 4.724169 0.000000 36 H 9.953352 2.502550 4.741060 4.523082 1.775829 37 H 9.053020 2.485090 4.904461 4.855809 1.774381 38 H 8.601986 4.033102 2.562089 3.473268 3.482402 39 H 10.377901 4.302691 4.507414 4.623819 3.485580 40 H 13.889907 4.520847 6.126348 4.664963 6.461761 41 H 12.858352 5.800978 6.571343 6.164229 5.526219 42 H 11.887116 4.723771 3.643596 2.545261 6.708987 43 H 6.627845 5.173382 4.588811 5.251777 5.931968 44 H 11.133471 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843935 5.938130 7.036823 6.643041 46 H 4.598775 5.559552 4.387149 5.894361 3.816417 47 H 2.672886 8.958303 7.709251 9.076299 8.137517 48 H 2.673323 8.039374 6.611448 8.245428 6.065172 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120404 4.662395 2.400292 0.000000 40 H 4.973879 6.189574 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736815 2.502194 4.302630 42 H 6.196089 7.014369 4.497941 5.229188 4.223839 43 H 6.849704 5.676356 6.556617 8.259971 9.370424 44 H 7.089795 8.242460 3.651738 4.471457 6.714678 45 H 7.968621 6.711995 7.407894 9.222119 11.204176 46 H 5.511483 4.978155 4.227640 5.849158 9.409794 47 H 9.698655 8.516807 8.751726 10.635867 13.286643 48 H 7.819858 7.242110 6.308632 7.905739 11.833667 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418933 4.165960 9.274579 0.000000 45 H 11.589066 9.330004 2.284383 10.237059 0.000000 46 H 8.332395 7.915398 4.775613 7.386093 4.298246 47 H 13.104345 11.234562 4.719096 11.424080 2.460391 48 H 10.350176 10.114445 6.331450 8.976866 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217891556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675018574 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2810. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001049 -0.000001496 -0.000001227 2 9 0.000000654 -0.000000936 0.000000724 3 9 -0.000000577 0.000000913 0.000002149 4 8 -0.000000381 0.000000665 0.000000571 5 7 0.000000515 -0.000000515 0.000001892 6 7 0.000000121 -0.000000148 -0.000001194 7 7 -0.000000200 0.000000177 0.000002473 8 7 0.000000302 -0.000000206 0.000003324 9 7 -0.000000641 0.000000831 -0.000002710 10 6 -0.000000132 0.000000096 0.000000431 11 6 0.000000086 -0.000000145 -0.000000547 12 6 0.000000387 -0.000000558 0.000001026 13 6 -0.000000265 0.000000266 0.000000959 14 6 -0.000000367 0.000000500 -0.000001101 15 6 0.000000215 -0.000000576 -0.000000889 16 6 0.000000275 -0.000000207 0.000001073 17 6 -0.000000581 0.000001015 0.000001292 18 6 0.000000516 -0.000000707 -0.000001385 19 6 0.000000151 -0.000000043 0.000001575 20 6 -0.000000775 0.000001285 0.000001544 21 6 0.000000611 -0.000000704 0.000002515 22 6 0.000000892 -0.000001367 -0.000001697 23 6 -0.000000527 0.000000698 0.000001751 24 6 0.000000091 -0.000000357 -0.000001784 25 6 -0.000000152 0.000000261 0.000003068 26 6 0.000000484 -0.000000753 -0.000002291 27 6 -0.000000244 0.000000379 -0.000001563 28 6 0.000000265 -0.000000471 -0.000002494 29 6 -0.000000591 0.000000682 -0.000001826 30 6 -0.000000271 0.000000254 -0.000002232 31 6 -0.000000404 0.000000594 -0.000002530 32 1 0.000000399 -0.000000583 -0.000000529 33 1 0.000000478 -0.000000695 0.000000746 34 1 0.000000791 -0.000001088 0.000000890 35 1 -0.000000644 0.000000911 -0.000001139 36 1 -0.000000525 0.000000760 -0.000000795 37 1 -0.000000256 0.000000306 -0.000001790 38 1 -0.000000498 0.000000724 0.000001043 39 1 -0.000000969 0.000001453 0.000001053 40 1 0.000000314 -0.000000452 0.000001590 41 1 -0.000001192 0.000001835 0.000001818 42 1 0.000000883 -0.000001250 0.000002618 43 1 0.000001176 -0.000001890 -0.000001832 44 1 -0.000000376 0.000000684 0.000003577 45 1 0.000000867 -0.000001319 -0.000002480 46 1 -0.000000516 0.000000711 -0.000001177 47 1 0.000000454 -0.000000796 -0.000002903 48 1 -0.000000894 0.000001263 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000038 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 80 DE= -5.00D-12 DEPred=-1.31D-11 R= 3.81D-01 Trust test= 3.81D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00150 0.00241 0.00354 0.00373 0.00604 Eigenvalues --- 0.00729 0.01016 0.01288 0.01456 0.01518 Eigenvalues --- 0.01816 0.01902 0.01928 0.02048 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02243 0.02250 0.02260 0.02270 0.02396 Eigenvalues --- 0.02466 0.02484 0.02513 0.02788 0.04043 Eigenvalues --- 0.04865 0.05111 0.05189 0.05595 0.05641 Eigenvalues --- 0.05686 0.05775 0.06107 0.06673 0.06886 Eigenvalues --- 0.07845 0.08063 0.08472 0.09175 0.12659 Eigenvalues --- 0.14179 0.15151 0.15534 0.15957 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16006 0.16010 Eigenvalues --- 0.16052 0.16090 0.16233 0.16440 0.17169 Eigenvalues --- 0.17459 0.19694 0.20661 0.21757 0.22115 Eigenvalues --- 0.22627 0.22746 0.23166 0.23874 0.24038 Eigenvalues --- 0.24483 0.24669 0.24917 0.24970 0.25010 Eigenvalues --- 0.25217 0.25607 0.25878 0.26604 0.27392 Eigenvalues --- 0.28316 0.28792 0.29813 0.31400 0.32180 Eigenvalues --- 0.32728 0.33751 0.34207 0.34398 0.34449 Eigenvalues --- 0.34457 0.34615 0.34873 0.35217 0.35340 Eigenvalues --- 0.35362 0.35392 0.35462 0.35523 0.35556 Eigenvalues --- 0.35805 0.35903 0.36007 0.36054 0.36425 Eigenvalues --- 0.37092 0.41224 0.41732 0.42320 0.42813 Eigenvalues --- 0.43465 0.44817 0.44889 0.45370 0.45997 Eigenvalues --- 0.46524 0.46652 0.47179 0.47465 0.47659 Eigenvalues --- 0.48975 0.49262 0.49708 0.50069 0.52277 Eigenvalues --- 0.52674 0.53809 0.55196 0.56931 0.60771 Eigenvalues --- 0.63322 0.66854 1.26445 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.86357208D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43561 0.56439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 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D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 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=-1.546099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641749 2.626066 2 9 0 -3.561107 -1.002401 1.756599 3 9 0 -6.955653 -0.902761 -1.472367 4 8 0 -0.769954 0.268944 -1.209489 5 7 0 -2.130615 1.985610 0.760062 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849550 2.695014 -0.354485 8 7 0 -3.718479 3.485800 0.630256 9 7 0 8.607267 0.942458 -1.740266 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374061 0.792763 1.062282 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538969 -0.892605 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418635 -0.215441 -1.772592 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964050 0.165436 20 6 0 -4.753961 -0.374371 -2.131855 21 6 0 -3.251879 2.459111 1.323194 22 6 0 2.408397 -1.239987 2.402976 23 6 0 -5.662021 -0.746225 -1.150351 24 6 0 3.939743 -0.572673 0.493816 25 6 0 -2.830397 3.583199 -0.386470 26 6 0 5.137020 -0.648884 1.222018 27 6 0 3.977532 -0.103068 -0.828203 28 6 0 6.339015 -0.258825 0.653335 29 6 0 5.174323 0.288167 -1.408376 30 6 0 6.362760 0.213461 -0.667791 31 6 0 7.599854 0.615107 -1.259168 32 1 0 -1.534432 -2.011543 1.065256 33 1 0 -0.322351 1.061073 1.186847 34 1 0 -1.753681 0.384207 1.997443 35 1 0 -0.131602 -2.137473 -1.653279 36 1 0 -1.793623 -2.675194 -1.333732 37 1 0 -0.427015 -3.514978 -0.574558 38 1 0 -0.980844 1.219553 -1.284099 39 1 0 -2.686656 0.069160 -2.520301 40 1 0 -5.989028 -1.252761 0.927836 41 1 0 -5.091594 -0.214710 -3.150115 42 1 0 -3.676760 2.036314 2.222526 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896491 4.326357 -1.168950 45 1 0 5.135849 -1.027371 2.239261 46 1 0 3.050993 -0.047894 -1.389640 47 1 0 7.261730 -0.322021 1.221111 48 1 0 5.196956 0.653380 -2.430180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814234 7 N 5.872963 4.588789 6.345544 2.789691 1.350728 8 N 7.093371 4.630049 5.844637 4.735676 2.188316 9 N 9.346143 12.809367 15.674217 9.416348 11.074381 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594290 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502217 5.730208 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042686 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076302 5.078465 6.592795 25 C 7.018097 5.114138 6.190375 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453447 7.744190 27 C 4.966229 8.020043 10.981301 4.777279 6.647904 28 C 6.078595 9.989120 13.478926 7.367909 8.762620 29 C 6.285156 9.380319 12.188466 5.947634 7.806764 30 C 6.760331 10.287815 13.389302 7.153469 8.792991 31 C 8.185126 11.673828 14.635989 8.377111 10.031830 32 H 2.798065 2.367222 6.087575 3.310515 4.052878 33 H 3.247191 3.882279 7.411394 2.563249 2.075267 34 H 3.287758 2.290737 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937212 2.528889 5.178811 36 H 4.822858 3.933496 5.459605 3.119500 5.120609 37 H 3.893300 4.644338 7.088924 3.852117 5.911001 38 H 5.147893 4.565159 6.343343 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775821 3.076403 5.748177 4.832375 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608584 44 H 7.960992 6.115244 6.626653 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960806 8.004223 46 H 4.891118 7.384428 10.043436 3.838291 5.967028 47 H 6.783149 10.857416 14.481922 8.412193 9.682658 48 H 7.108835 9.847558 12.289217 6.102613 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602348 10.692842 12.806716 0.000000 10 C 3.188370 2.945577 4.382087 10.300605 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563350 2.419066 3.596580 10.368394 1.549739 13 C 4.629670 3.311498 4.123610 11.727962 1.531760 14 C 3.005466 5.364707 6.864313 10.069067 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148114 4.289138 12.852687 2.570415 17 C 5.439415 3.597750 4.422982 12.081561 2.544528 18 C 1.375640 5.978849 7.786796 6.859393 4.379810 19 C 6.830555 5.038999 4.737025 14.141382 3.860864 20 C 6.781786 4.584297 4.858230 13.431672 3.839634 21 C 6.057985 2.199269 1.323619 12.341976 3.506263 22 C 2.314645 6.420119 7.938148 7.768882 4.752060 23 C 7.359679 5.197159 4.985775 14.380968 4.327050 24 C 2.448461 6.701738 8.668228 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816364 4.038949 26 C 3.734121 7.904377 9.791101 4.832196 6.778505 27 C 2.826805 6.481401 8.616012 4.833160 5.522530 28 C 4.869352 8.763188 10.732005 3.509613 7.872063 29 C 4.210900 7.499226 9.667616 3.510463 6.815525 30 C 5.062683 8.584772 10.678226 2.592191 7.890976 31 C 6.457319 9.717804 11.828587 1.163398 9.206840 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397880 2.164734 34 H 4.010814 3.298573 3.917844 11.028661 2.202753 35 H 2.762648 5.290665 7.049923 9.266141 2.817750 36 H 4.039090 5.459047 6.746864 11.019583 2.762498 37 H 3.254075 6.374640 7.829189 10.141296 3.496985 38 H 3.749034 1.948286 4.036741 9.602955 1.929582 39 H 5.196859 3.505227 4.760682 11.354462 2.707596 40 H 7.575111 5.862129 5.262880 14.999653 4.724600 41 H 7.517906 5.176185 5.465384 13.819751 4.711254 42 H 6.393839 3.227006 2.153618 12.953670 3.906305 43 H 3.358371 7.254966 8.677316 7.739139 5.765307 44 H 7.140345 2.102550 2.149266 12.004733 4.873283 45 H 4.093164 8.329434 10.067608 5.636276 7.080756 46 H 2.450289 5.710553 7.898907 5.654725 4.728204 47 H 5.836451 9.726275 11.636735 3.489861 8.858522 48 H 4.844869 7.624304 9.842451 3.491386 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153293 6.670685 8.285594 6.582111 4.722028 27 C 5.198004 5.745954 6.965656 5.365469 4.114059 28 C 7.343012 7.795166 9.378955 7.654600 5.969860 29 C 6.559491 7.017129 8.230597 6.631996 5.499621 30 C 7.520443 7.949034 9.357851 7.679196 6.297676 31 C 8.893682 9.271022 10.651389 8.982499 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339484 6.861275 8.568467 6.881841 4.849365 46 H 4.542868 5.128326 6.104218 4.615556 3.705921 47 H 8.284968 8.708895 10.371855 8.626557 6.868451 48 H 7.024477 7.442780 8.469449 6.967851 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094500 6.831746 4.141341 4.714047 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595901 4.086199 7.275289 5.192037 4.733796 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363062 8.615405 3.758024 10.640932 9.976633 30 C 10.408468 9.852931 4.267242 11.726635 11.228113 31 C 11.747813 11.061669 5.696008 13.049152 12.424066 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910734 4.164712 4.700106 4.191949 5.160255 35 H 4.557899 3.809597 4.073063 5.580080 4.970288 36 H 3.372662 2.980545 5.339608 4.158632 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338932 4.593257 7.099259 3.973360 5.092387 43 H 7.563116 8.277384 2.219313 8.917084 9.545820 44 H 5.476806 4.611393 7.992612 5.951926 5.145311 45 H 9.243344 9.483323 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848503 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229294 7.992557 0.000000 26 C 8.946703 3.031410 11.056984 1.403410 9.163924 27 C 7.966031 3.767663 9.666355 1.403456 7.754456 28 C 9.991053 4.412899 12.145604 2.424964 9.996022 29 C 9.120053 4.950960 10.888659 2.425607 8.716483 30 C 10.072152 5.213359 12.072664 2.799705 9.795326 31 C 11.306152 6.618452 13.332007 4.228497 10.879399 32 H 4.796135 4.234464 4.852519 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616802 3.889311 34 H 2.646589 4.486129 5.144085 5.965869 4.132300 35 H 6.302706 4.869320 5.724862 4.861529 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875395 4.699027 5.950026 5.372817 7.496381 38 H 3.673157 5.579499 5.078936 5.530391 3.132636 39 H 4.561118 7.205004 3.375561 7.307942 4.113680 40 H 4.628854 8.526015 2.163879 9.961495 5.923754 41 H 5.526696 9.388177 2.146381 9.745328 5.212951 42 H 1.080777 6.913454 4.802092 8.234462 3.148975 43 H 7.577628 1.081162 9.804315 2.946045 8.441356 44 H 3.134277 8.478482 5.777507 8.573177 1.081169 45 H 9.129552 2.740621 11.320888 2.164256 9.571463 46 H 7.305529 4.027152 8.744229 2.147713 6.984407 47 H 10.875711 5.078810 13.146373 3.409895 10.940114 48 H 9.419729 5.892393 11.023349 3.410798 8.786295 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721007 4.889238 6.811795 6.127479 6.989194 34 H 7.010729 6.408472 8.228721 7.720497 8.544545 35 H 6.183980 4.658812 7.121703 5.839225 6.976734 36 H 7.659739 6.338582 8.713614 7.572275 8.678387 37 H 6.511580 5.577231 7.608509 6.821595 7.746677 38 H 6.870221 5.151957 7.714893 6.226476 7.437781 39 H 8.702324 6.877809 9.572997 7.942250 9.238212 40 H 11.146307 10.185175 12.371091 11.508812 12.540435 41 H 11.132322 9.362307 12.046866 10.424759 11.728064 42 H 9.267903 8.513054 10.394506 9.725284 10.605126 43 H 2.929414 4.310473 4.261211 5.311820 5.293567 44 H 9.747156 8.184626 10.470873 9.027865 10.144003 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303205 3.305283 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281752 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485578 40 H 13.889912 4.520848 6.126349 4.664964 6.461757 41 H 12.858349 5.800980 6.571343 6.164229 5.526215 42 H 11.887138 4.723769 3.643595 2.545261 6.708987 43 H 6.627849 5.173382 4.588807 5.251776 5.931970 44 H 11.133498 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843941 5.938108 7.036807 6.643059 46 H 4.598775 5.559546 4.387203 5.894399 3.816380 47 H 2.672886 8.958306 7.709242 9.076293 8.137527 48 H 2.673323 8.039370 6.611493 8.245463 6.065143 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662396 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223840 43 H 6.849705 5.676359 6.556613 8.259968 9.370426 44 H 7.089795 8.242459 3.651738 4.471454 6.714675 45 H 7.968638 6.712021 7.407879 9.222115 11.204175 46 H 5.511455 4.978109 4.227680 5.849164 9.409803 47 H 9.698663 8.516819 8.751717 10.635863 13.286643 48 H 7.819833 7.242071 6.308666 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431054 7.577738 0.000000 44 H 5.418928 4.165960 9.274576 0.000000 45 H 11.589063 9.329980 2.284373 10.237030 0.000000 46 H 8.332397 7.915449 4.775620 7.386159 4.298246 47 H 13.104341 11.234551 4.719093 11.424065 2.460390 48 H 10.350176 10.114495 6.331457 8.976933 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215768120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672895169 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 983. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2443 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 983. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000977 -0.000001496 -0.000001194 2 9 0.000000661 -0.000000950 0.000000808 3 9 -0.000000551 0.000000915 0.000002160 4 8 -0.000000443 0.000000680 0.000000484 5 7 0.000000404 -0.000000388 0.000001865 6 7 0.000000095 -0.000000178 -0.000001149 7 7 -0.000000162 0.000000207 0.000002296 8 7 0.000000271 -0.000000255 0.000003355 9 7 -0.000000625 0.000000847 -0.000002714 10 6 -0.000000017 0.000000079 0.000000452 11 6 0.000000120 -0.000000176 -0.000000512 12 6 0.000000422 -0.000000574 0.000001001 13 6 -0.000000163 0.000000289 0.000000929 14 6 -0.000000370 0.000000496 -0.000001081 15 6 0.000000310 -0.000000545 -0.000000953 16 6 0.000000171 -0.000000227 0.000001099 17 6 -0.000000678 0.000001030 0.000001176 18 6 0.000000436 -0.000000655 -0.000001509 19 6 0.000000056 -0.000000028 0.000001475 20 6 -0.000000817 0.000001251 0.000001624 21 6 0.000000554 -0.000000750 0.000002671 22 6 0.000000902 -0.000001403 -0.000001625 23 6 -0.000000428 0.000000720 0.000001747 24 6 0.000000159 -0.000000352 -0.000001805 25 6 -0.000000021 0.000000217 0.000003102 26 6 0.000000478 -0.000000777 -0.000002305 27 6 -0.000000278 0.000000403 -0.000001538 28 6 0.000000260 -0.000000473 -0.000002557 29 6 -0.000000525 0.000000702 -0.000001762 30 6 -0.000000243 0.000000262 -0.000002257 31 6 -0.000000494 0.000000565 -0.000002496 32 1 0.000000387 -0.000000587 -0.000000528 33 1 0.000000469 -0.000000684 0.000000744 34 1 0.000000769 -0.000001114 0.000000919 35 1 -0.000000642 0.000000921 -0.000001136 36 1 -0.000000541 0.000000759 -0.000000803 37 1 -0.000000260 0.000000315 -0.000001791 38 1 -0.000000471 0.000000710 0.000001081 39 1 -0.000000943 0.000001444 0.000001081 40 1 0.000000344 -0.000000447 0.000001597 41 1 -0.000001181 0.000001830 0.000001845 42 1 0.000000870 -0.000001224 0.000002596 43 1 0.000001224 -0.000001883 -0.000001820 44 1 -0.000000378 0.000000686 0.000003566 45 1 0.000000848 -0.000001351 -0.000002488 46 1 -0.000000514 0.000000723 -0.000001161 47 1 0.000000460 -0.000000809 -0.000002911 48 1 -0.000000902 0.000001275 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000011 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 81 DE= -6.14D-11 DEPred=-1.55D-11 R= 3.97D+00 Trust test= 3.97D+00 RLast= 6.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 ITU= 0 Eigenvalues --- 0.00162 0.00254 0.00348 0.00374 0.00599 Eigenvalues --- 0.00732 0.01014 0.01251 0.01447 0.01518 Eigenvalues --- 0.01817 0.01900 0.01925 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02223 Eigenvalues --- 0.02243 0.02250 0.02260 0.02270 0.02394 Eigenvalues --- 0.02453 0.02489 0.02511 0.02787 0.04044 Eigenvalues --- 0.04865 0.05123 0.05184 0.05576 0.05641 Eigenvalues --- 0.05686 0.05775 0.06088 0.06664 0.06892 Eigenvalues --- 0.07826 0.08058 0.08466 0.09176 0.12656 Eigenvalues --- 0.14066 0.15123 0.15546 0.15954 0.15995 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16054 0.16087 0.16225 0.16437 0.17172 Eigenvalues --- 0.17430 0.19729 0.20659 0.21670 0.22114 Eigenvalues --- 0.22599 0.22740 0.23179 0.23870 0.23994 Eigenvalues --- 0.24472 0.24676 0.24921 0.24970 0.25010 Eigenvalues --- 0.25219 0.25609 0.25871 0.26600 0.27385 Eigenvalues --- 0.28326 0.28799 0.29810 0.31394 0.32121 Eigenvalues --- 0.32718 0.33677 0.34196 0.34403 0.34444 Eigenvalues --- 0.34458 0.34612 0.34873 0.35229 0.35340 Eigenvalues --- 0.35364 0.35382 0.35462 0.35522 0.35555 Eigenvalues --- 0.35821 0.35904 0.36002 0.36033 0.36443 Eigenvalues --- 0.37078 0.41127 0.41704 0.42321 0.42806 Eigenvalues --- 0.43559 0.44796 0.44893 0.45338 0.45914 Eigenvalues --- 0.46507 0.46532 0.47097 0.47464 0.47622 Eigenvalues --- 0.48958 0.49254 0.49639 0.49936 0.52267 Eigenvalues --- 0.52686 0.53786 0.55173 0.56944 0.60744 Eigenvalues --- 0.63294 0.66819 1.26395 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.18077002D-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= 1.62052228D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 -0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 -0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 -0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 0.00000 0.00000 1.88129 D64 -1.24755 0.00000 0.00000 0.00000 0.00000 -1.24754 D65 -2.23667 0.00000 0.00000 0.00000 0.00000 -2.23666 D66 0.91768 0.00000 0.00000 0.00000 0.00000 0.91769 D67 -0.15295 0.00000 0.00000 0.00000 0.00000 -0.15295 D68 3.00140 0.00000 0.00000 0.00000 0.00000 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12594 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96454 0.00000 0.00000 0.00001 0.00001 -2.96453 D90 0.17931 0.00000 0.00000 0.00001 0.00001 0.17932 D91 0.19233 0.00000 0.00000 0.00001 0.00001 0.19233 D92 -2.94701 0.00000 0.00000 0.00001 0.00001 -2.94700 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.604025D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641752 2.626066 2 9 0 -3.561107 -1.002398 1.756601 3 9 0 -6.955654 -0.902761 -1.472364 4 8 0 -0.769954 0.268939 -1.209491 5 7 0 -2.130612 1.985611 0.760057 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849546 2.695012 -0.354491 8 7 0 -3.718474 3.485803 0.630250 9 7 0 8.607264 0.942469 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374059 0.792763 1.062280 13 6 0 -2.971538 -0.418623 -0.465977 14 6 0 -0.802689 -2.538973 -0.892602 15 6 0 0.487235 -1.411447 0.912908 16 6 0 -3.933903 -0.794981 0.471498 17 6 0 -3.418636 -0.215444 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964048 0.165439 20 6 0 -4.753962 -0.374374 -2.131853 21 6 0 -3.251875 2.459114 1.323190 22 6 0 2.408397 -1.239990 2.402976 23 6 0 -5.662022 -0.746225 -1.150348 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830392 3.583198 -0.386477 26 6 0 5.137021 -0.648895 1.222015 27 6 0 3.977529 -0.103055 -0.828198 28 6 0 6.339015 -0.258834 0.653332 29 6 0 5.174319 0.288182 -1.408371 30 6 0 6.362758 0.213466 -0.667789 31 6 0 7.599852 0.615115 -1.259165 32 1 0 -1.534433 -2.011543 1.065258 33 1 0 -0.322349 1.061073 1.186844 34 1 0 -1.753680 0.384210 1.997442 35 1 0 -0.131603 -2.137478 -1.653276 36 1 0 -1.793625 -2.675198 -1.333729 37 1 0 -0.427018 -3.514981 -0.574554 38 1 0 -0.980843 1.219548 -1.284102 39 1 0 -2.686657 0.069155 -2.520301 40 1 0 -5.989028 -1.252757 0.927840 41 1 0 -5.091596 -0.214714 -3.150114 42 1 0 -3.676756 2.036320 2.222523 43 1 0 3.091391 -1.215996 3.240744 44 1 0 -2.896485 4.326355 -1.168958 45 1 0 5.135852 -1.027393 2.239254 46 1 0 3.050989 -0.047873 -1.389632 47 1 0 7.261732 -0.322038 1.221105 48 1 0 5.196950 0.653406 -2.430171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998515 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814231 7 N 5.872966 4.588789 6.345545 2.789691 1.350728 8 N 7.093374 4.630051 5.844639 4.735676 2.188316 9 N 9.346143 12.809364 15.674216 9.416346 11.074373 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594293 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251126 9.942034 4.299521 5.631087 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881796 3.502218 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592791 25 C 7.018100 5.114139 6.190376 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744192 27 C 4.966228 8.020039 10.981300 4.777275 6.647891 28 C 6.078595 9.989119 13.478926 7.367909 8.762620 29 C 6.285156 9.380315 12.188465 5.947630 7.806751 30 C 6.760330 10.287812 13.389301 7.153467 8.792985 31 C 8.185125 11.673825 14.635988 8.377109 10.031822 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247194 3.882278 7.411394 2.563249 2.075267 34 H 3.287761 2.290737 6.384072 3.356400 2.058564 35 H 4.398900 4.967612 6.937213 2.528889 5.178810 36 H 4.822856 3.933496 5.459606 3.119500 5.120609 37 H 3.893298 4.644338 7.088924 3.852117 5.911001 38 H 5.147896 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775824 3.076404 5.748178 4.832375 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608586 44 H 7.960995 6.115245 6.626655 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960809 8.004231 46 H 4.891118 7.384423 10.043434 3.838284 5.967010 47 H 6.783150 10.857416 14.481922 8.412195 9.682661 48 H 7.108835 9.847553 12.289216 6.102607 8.102190 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692832 12.806705 0.000000 10 C 3.188369 2.945577 4.382088 10.300602 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368388 1.549739 13 C 4.629670 3.311498 4.123611 11.727960 1.531760 14 C 3.005467 5.364706 6.864313 10.069071 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289140 12.852684 2.570415 17 C 5.439415 3.597751 4.422983 12.081559 2.544528 18 C 1.375640 5.978847 7.786794 6.859392 4.379809 19 C 6.830554 5.039000 4.737027 14.141380 3.860864 20 C 6.781786 4.584297 4.858232 13.431671 3.839634 21 C 6.057983 2.199269 1.323619 12.341966 3.506263 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985777 14.380967 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427161 1.323615 1.353480 11.816352 4.038949 26 C 3.734120 7.904379 9.791103 4.832196 6.778505 27 C 2.826806 6.481387 8.615998 4.833160 5.522526 28 C 4.869352 8.763187 10.732004 3.509612 7.872063 29 C 4.210901 7.499212 9.667601 3.510463 6.815521 30 C 5.062683 8.584764 10.678217 2.592191 7.890974 31 C 6.457319 9.717795 11.828577 1.163398 9.206837 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988700 2.716211 4.209843 9.397872 2.164734 34 H 4.010812 3.298573 3.917845 11.028655 2.202753 35 H 2.762649 5.290665 7.049923 9.266145 2.817750 36 H 4.039091 5.459047 6.746865 11.019586 2.762498 37 H 3.254077 6.374640 7.829189 10.141301 3.496985 38 H 3.749033 1.948286 4.036740 9.602950 1.929582 39 H 5.196859 3.505227 4.760683 11.354461 2.707596 40 H 7.575111 5.862130 5.262882 14.999651 4.724600 41 H 7.517906 5.176186 5.465385 13.819750 4.711254 42 H 6.393836 3.227006 2.153618 12.953661 3.906305 43 H 3.358371 7.254968 8.677318 7.739138 5.765308 44 H 7.140342 2.102550 2.149266 12.004721 4.873283 45 H 4.093163 8.329442 10.067617 5.636276 7.080758 46 H 2.450291 5.710532 7.898886 5.654725 4.728198 47 H 5.836450 9.726278 11.636738 3.489861 8.858523 48 H 4.844871 7.624284 9.842429 3.491385 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395263 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153292 6.670686 8.285594 6.582109 4.722027 27 C 5.198005 5.745945 6.965653 5.365475 4.114060 28 C 7.343011 7.795165 9.378955 7.654599 5.969860 29 C 6.559492 7.017120 8.230594 6.632002 5.499621 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271016 10.651387 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419632 4.447749 4.797357 7.182833 6.978975 45 H 6.339483 6.861281 8.568468 6.881836 4.849364 46 H 4.542869 5.128312 6.104214 4.615566 3.705922 47 H 8.284967 8.708897 10.371856 8.626555 6.868450 48 H 7.024478 7.442767 8.469445 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094501 6.831744 4.141342 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467784 9.228709 9.083719 25 C 4.595902 4.086200 7.275287 5.192039 4.733798 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457061 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645447 11.437865 29 C 9.363059 8.615404 3.758024 10.640929 9.976632 30 C 10.408467 9.852930 4.267242 11.726633 11.228113 31 C 11.747811 11.061668 5.696007 13.049150 12.424065 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164711 4.700105 4.191948 5.160254 35 H 4.557900 3.809598 4.073063 5.580080 4.970289 36 H 3.372663 2.980545 5.339609 4.158633 3.833326 37 H 4.559701 4.612160 4.325552 5.527747 5.568756 38 H 3.982591 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593257 7.099257 3.973361 5.092387 43 H 7.563116 8.277384 2.219312 8.917084 9.545821 44 H 5.476807 4.611394 7.992610 5.951927 5.145313 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267097 6.483115 2.664670 8.519192 7.846958 47 H 11.230665 11.092513 4.655797 12.597286 12.474854 48 H 9.689685 8.684217 4.627762 10.909226 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229296 7.992553 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163926 27 C 7.966019 3.767662 9.666353 1.403456 7.754442 28 C 9.991052 4.412899 12.145604 2.424964 9.996022 29 C 9.120039 4.950960 10.888658 2.425607 8.716468 30 C 10.072145 5.213358 12.072663 2.799705 9.795318 31 C 11.306143 6.618451 13.332006 4.228497 10.879389 32 H 4.796135 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772379 6.102532 4.616798 3.889311 34 H 2.646589 4.486130 5.144084 5.965866 4.132300 35 H 6.302706 4.869319 5.724863 4.861530 6.450921 36 H 5.962119 5.803427 4.326553 6.374325 6.414023 37 H 6.875396 4.699026 5.950027 5.372819 7.496382 38 H 3.673157 5.579500 5.078936 5.530389 3.132636 39 H 4.561118 7.205005 3.375561 7.307941 4.113681 40 H 4.628855 8.526015 2.163880 9.961494 5.923755 41 H 5.526696 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913455 4.802093 8.234458 3.148975 43 H 7.577630 1.081162 9.804316 2.946044 8.441357 44 H 3.134277 8.478484 5.777509 8.573173 1.081169 45 H 9.129560 2.740623 11.320889 2.164255 9.571471 46 H 7.305510 4.027151 8.744227 2.147713 6.984386 47 H 10.875714 5.078810 13.146373 3.409895 10.940117 48 H 9.419710 5.892392 11.023347 3.410798 8.786273 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889226 6.811795 6.127467 6.989188 34 H 7.010731 6.408464 8.228720 7.720489 8.544540 35 H 6.183977 4.658819 7.121702 5.839231 6.976736 36 H 7.659737 6.338587 8.713613 7.572281 8.678389 37 H 6.511577 5.577240 7.608508 6.821604 7.746681 38 H 6.870223 5.151949 7.714894 6.226468 7.437777 39 H 8.702325 6.877808 9.572997 7.942249 9.238211 40 H 11.146307 10.185172 12.371091 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267905 8.513042 10.394506 9.725271 10.605118 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747158 8.184611 10.470872 9.027848 10.143994 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303198 3.305283 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053012 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623819 3.485579 40 H 13.889910 4.520847 6.126348 4.664963 6.461758 41 H 12.858349 5.800979 6.571343 6.164229 5.526216 42 H 11.887130 4.723770 3.643595 2.545261 6.708987 43 H 6.627848 5.173382 4.588809 5.251777 5.931969 44 H 11.133487 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938115 7.036813 6.643053 46 H 4.598775 5.559548 4.387185 5.894387 3.816392 47 H 2.672886 8.958305 7.709244 9.076295 8.137524 48 H 2.673323 8.039371 6.611478 8.245451 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662396 2.400291 0.000000 40 H 4.973876 6.189572 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736813 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229188 4.223841 43 H 6.849704 5.676357 6.556615 8.259969 9.370426 44 H 7.089795 8.242460 3.651738 4.471455 6.714676 45 H 7.968633 6.712013 7.407883 9.222116 11.204175 46 H 5.511464 4.978124 4.227666 5.849161 9.409799 47 H 9.698661 8.516816 8.751719 10.635863 13.286643 48 H 7.819841 7.242084 6.308654 7.905740 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577740 0.000000 44 H 5.418930 4.165960 9.274577 0.000000 45 H 11.589064 9.329988 2.284376 10.237039 0.000000 46 H 8.332395 7.915432 4.775618 7.386137 4.298246 47 H 13.104341 11.234554 4.719094 11.424068 2.460390 48 H 10.350175 10.114478 6.331455 8.976909 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216462518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673589585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2452 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2768 1526. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000934 -0.000001524 -0.000001153 2 9 0.000000691 -0.000000964 0.000000878 3 9 -0.000000470 0.000000923 0.000002184 4 8 -0.000000440 0.000000683 0.000000509 5 7 0.000000507 -0.000000361 0.000001728 6 7 0.000000101 -0.000000195 -0.000001082 7 7 -0.000000237 0.000000297 0.000002336 8 7 0.000000210 -0.000000185 0.000003368 9 7 -0.000000650 0.000000828 -0.000002706 10 6 0.000000061 0.000000108 0.000000413 11 6 0.000000142 -0.000000187 -0.000000502 12 6 0.000000409 -0.000000598 0.000001031 13 6 -0.000000083 0.000000305 0.000000953 14 6 -0.000000357 0.000000503 -0.000001092 15 6 0.000000369 -0.000000503 -0.000001011 16 6 0.000000060 -0.000000251 0.000001114 17 6 -0.000000771 0.000001042 0.000001051 18 6 0.000000415 -0.000000653 -0.000001623 19 6 0.000000018 -0.000000026 0.000001416 20 6 -0.000000840 0.000001238 0.000001683 21 6 0.000000481 -0.000000784 0.000002750 22 6 0.000000933 -0.000001372 -0.000001640 23 6 -0.000000444 0.000000723 0.000001717 24 6 0.000000144 -0.000000346 -0.000001799 25 6 0.000000122 0.000000088 0.000003039 26 6 0.000000402 -0.000000767 -0.000002304 27 6 -0.000000295 0.000000360 -0.000001487 28 6 0.000000256 -0.000000496 -0.000002428 29 6 -0.000000653 0.000000681 -0.000001824 30 6 -0.000000304 0.000000246 -0.000002241 31 6 -0.000000294 0.000000636 -0.000002585 32 1 0.000000364 -0.000000594 -0.000000519 33 1 0.000000467 -0.000000687 0.000000740 34 1 0.000000766 -0.000001121 0.000000935 35 1 -0.000000649 0.000000919 -0.000001129 36 1 -0.000000552 0.000000758 -0.000000806 37 1 -0.000000262 0.000000317 -0.000001789 38 1 -0.000000476 0.000000703 0.000001088 39 1 -0.000000932 0.000001447 0.000001089 40 1 0.000000355 -0.000000448 0.000001596 41 1 -0.000001166 0.000001832 0.000001859 42 1 0.000000860 -0.000001236 0.000002615 43 1 0.000001226 -0.000001885 -0.000001796 44 1 -0.000000394 0.000000692 0.000003577 45 1 0.000000858 -0.000001329 -0.000002489 46 1 -0.000000489 0.000000709 -0.000001161 47 1 0.000000490 -0.000000793 -0.000002900 48 1 -0.000000881 0.000001266 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000037 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 82 Trust test= 0.00D+00 RLast= 2.08D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 ITU= 0 0 Eigenvalues --- 0.00140 0.00242 0.00353 0.00382 0.00605 Eigenvalues --- 0.00729 0.01017 0.01285 0.01454 0.01518 Eigenvalues --- 0.01816 0.01902 0.01928 0.02049 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02243 0.02250 0.02260 0.02270 0.02398 Eigenvalues --- 0.02465 0.02485 0.02513 0.02788 0.04041 Eigenvalues --- 0.04864 0.05114 0.05188 0.05593 0.05641 Eigenvalues --- 0.05686 0.05778 0.06109 0.06673 0.06880 Eigenvalues --- 0.07836 0.08069 0.08474 0.09177 0.12663 Eigenvalues --- 0.14189 0.15148 0.15558 0.15955 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16050 0.16090 0.16230 0.16438 0.17166 Eigenvalues --- 0.17462 0.19716 0.20667 0.21748 0.22111 Eigenvalues --- 0.22618 0.22742 0.23161 0.23896 0.23994 Eigenvalues --- 0.24462 0.24675 0.24922 0.24971 0.25010 Eigenvalues --- 0.25218 0.25613 0.25874 0.26612 0.27381 Eigenvalues --- 0.28335 0.28799 0.29816 0.31402 0.32162 Eigenvalues --- 0.32718 0.33735 0.34196 0.34418 0.34448 Eigenvalues --- 0.34474 0.34612 0.34872 0.35255 0.35340 Eigenvalues --- 0.35366 0.35382 0.35464 0.35525 0.35557 Eigenvalues --- 0.35849 0.35904 0.36012 0.36053 0.36469 Eigenvalues --- 0.37085 0.41214 0.41781 0.42312 0.42812 Eigenvalues --- 0.43530 0.44801 0.44926 0.45349 0.45960 Eigenvalues --- 0.46522 0.46572 0.47115 0.47461 0.47637 Eigenvalues --- 0.48995 0.49260 0.49699 0.49901 0.52291 Eigenvalues --- 0.52588 0.53807 0.55157 0.56956 0.60806 Eigenvalues --- 0.63336 0.66849 1.26421 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-2.08320958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.40421629D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10817 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34437 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000368 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.865524D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641716 2.626067 2 9 0 -3.561116 -1.002421 1.756586 3 9 0 -6.955639 -0.902768 -1.472403 4 8 0 -0.769949 0.268978 -1.209465 5 7 0 -2.130639 1.985608 0.760097 6 7 0 1.554268 -1.071632 0.258284 7 7 0 -1.849575 2.695029 -0.354439 8 7 0 -3.718525 3.485775 0.630295 9 7 0 8.607287 0.942388 -1.740295 10 6 0 -1.496286 -0.218669 -0.105494 11 6 0 -0.874459 -1.586265 0.302041 12 6 0 -1.374076 0.792764 1.062307 13 6 0 -2.971535 -0.418612 -0.465980 14 6 0 -0.802677 -2.538943 -0.892619 15 6 0 0.487240 -1.411431 0.912904 16 6 0 -3.933905 -0.794990 0.471484 17 6 0 -3.418625 -0.215419 -1.772595 18 6 0 2.653132 -0.967856 1.079329 19 6 0 -5.274813 -0.964064 0.165411 20 6 0 -4.753947 -0.374354 -2.131869 21 6 0 -3.251917 2.459085 1.323225 22 6 0 2.408398 -1.239958 2.402976 23 6 0 -5.662011 -0.746226 -1.150376 24 6 0 3.939751 -0.572673 0.493810 25 6 0 -2.830436 3.583199 -0.386422 26 6 0 5.137018 -0.648816 1.222037 27 6 0 3.977554 -0.103153 -0.828238 28 6 0 6.339015 -0.258775 0.653348 29 6 0 5.174348 0.288064 -1.408418 30 6 0 6.362774 0.213425 -0.667809 31 6 0 7.599872 0.615052 -1.259192 32 1 0 -1.534424 -2.011542 1.065247 33 1 0 -0.322368 1.061082 1.186878 34 1 0 -1.753695 0.384195 1.997462 35 1 0 -0.131595 -2.137434 -1.653289 36 1 0 -1.793612 -2.675169 -1.333747 37 1 0 -0.426998 -3.514952 -0.574583 38 1 0 -0.980851 1.219585 -1.284069 39 1 0 -2.686643 0.069196 -2.520296 40 1 0 -5.989030 -1.252789 0.927803 41 1 0 -5.091573 -0.214683 -3.150130 42 1 0 -3.676798 2.036271 2.222548 43 1 0 3.091388 -1.215961 3.240747 44 1 0 -2.896533 4.326366 -1.168893 45 1 0 5.135838 -1.027233 2.239306 46 1 0 3.051023 -0.048030 -1.389693 47 1 0 7.261722 -0.321917 1.221143 48 1 0 5.196991 0.653211 -2.430245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549438 4.266676 6.301180 0.000000 5 N 4.998487 3.459418 6.050405 2.945756 0.000000 6 N 2.562240 5.330746 8.685753 3.058350 4.814257 7 N 5.872939 4.588783 6.345539 2.789693 1.350727 8 N 7.093348 4.630034 5.844618 4.735674 2.188317 9 N 9.346146 12.809391 15.674215 9.416360 11.074445 10 C 3.816978 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813933 12 C 3.594267 2.913393 6.360301 2.408375 1.444506 13 C 4.996786 2.372391 4.137677 2.423331 2.826773 14 C 3.952543 4.121672 6.393133 2.825930 4.996651 15 C 1.749683 4.155511 7.832297 2.984753 4.291447 16 C 5.232140 1.354064 3.594605 3.737410 3.326679 17 C 6.231264 3.618674 3.615665 2.750861 3.594156 18 C 2.537153 6.251140 9.942034 4.299514 5.631104 19 C 6.550696 2.338817 2.347630 4.868724 4.352017 20 C 7.391091 4.115507 2.358297 4.139679 4.562306 21 C 5.881770 3.502203 5.730196 4.167883 1.341102 22 C 1.712961 6.009104 10.139893 5.042669 5.805703 23 C 7.502193 3.595807 1.342266 4.996639 4.856276 24 C 3.976362 7.618549 11.076302 5.078464 6.592825 25 C 7.018072 5.114126 6.190360 3.988367 2.087228 26 C 4.704354 8.721715 12.391805 6.453434 7.744186 27 C 4.966231 8.020071 10.981304 4.777301 6.647989 28 C 6.078596 9.989131 13.478923 7.367901 8.762631 29 C 6.285159 9.380348 12.188468 5.947656 7.806853 30 C 6.760333 10.287836 13.389301 7.153476 8.793044 31 C 8.185128 11.673850 14.635987 8.377120 10.031889 32 H 2.798068 2.367225 6.087579 3.310515 4.052875 33 H 3.247163 3.882280 7.411394 2.563244 2.075267 34 H 3.287737 2.290741 6.384078 3.356399 2.058564 35 H 4.398910 4.967608 6.937197 2.528891 5.178812 36 H 4.822866 3.933487 5.459593 3.119508 5.120607 37 H 3.893320 4.644336 7.088916 3.852118 5.911001 38 H 5.147873 4.565157 6.343338 0.976575 2.467270 39 H 6.424905 4.494973 4.501901 2.330644 3.839629 40 H 6.968562 2.577660 2.611099 5.841446 5.040091 41 H 8.343923 5.199874 2.600570 4.761989 5.375713 42 H 5.775800 3.076386 5.748166 4.832371 2.128835 43 H 2.450048 6.819394 11.102010 6.076130 6.608573 44 H 7.960967 6.115232 6.626635 4.581092 3.128377 45 H 4.437414 8.710375 12.648956 6.960784 8.004184 46 H 4.891121 7.384465 10.043441 3.838334 5.967152 47 H 6.783149 10.857422 14.481917 8.412179 9.682649 48 H 7.108839 9.847594 12.289220 6.102648 8.102328 6 7 8 9 10 6 N 0.000000 7 N 5.113640 0.000000 8 N 6.979305 2.255649 0.000000 9 N 7.602347 10.692910 12.806802 0.000000 10 C 3.188379 2.945577 4.382082 10.300623 0.000000 11 C 2.483038 4.439741 5.824264 10.023410 1.556622 12 C 3.563372 2.419066 3.596580 10.368441 1.549739 13 C 4.629675 3.311494 4.123597 11.727972 1.531760 14 C 3.005457 5.364708 6.864304 10.069044 2.546435 15 C 1.297128 4.891817 6.461498 8.860875 2.528674 16 C 5.499275 4.148109 4.289121 12.852702 2.570415 17 C 5.439415 3.597748 4.422970 12.081561 2.544528 18 C 1.375641 5.978862 7.786814 6.859393 4.379812 19 C 6.830559 5.038994 4.737006 14.141393 3.860864 20 C 6.781784 4.584293 4.858214 13.431668 3.839634 21 C 6.058009 2.199269 1.323619 12.342052 3.506258 22 C 2.314644 6.420109 7.938144 7.768885 4.752053 23 C 7.359680 5.197155 4.985756 14.380970 4.327050 24 C 2.448461 6.701768 8.668265 5.391896 5.480418 25 C 6.427186 1.323615 1.353480 11.816445 4.038945 26 C 3.734125 7.904370 9.791100 4.832196 6.778502 27 C 2.826799 6.481492 8.616110 4.833160 5.522556 28 C 4.869355 8.763196 10.732022 3.509613 7.872064 29 C 4.210896 7.499323 9.667724 3.510464 6.815552 30 C 5.062682 8.584827 10.678293 2.592191 7.890991 31 C 6.457318 9.717867 11.828665 1.163398 9.206856 32 H 3.327858 4.926118 5.931271 10.929368 2.141607 33 H 2.988732 2.716211 4.209846 9.397935 2.164734 34 H 4.010835 3.298573 3.917844 11.028707 2.202755 35 H 2.762640 5.290668 7.049915 9.266117 2.817749 36 H 4.039083 5.459048 6.746850 11.019560 2.762499 37 H 3.254059 6.374641 7.829180 10.141257 3.496985 38 H 3.749047 1.948289 4.036740 9.602988 1.929582 39 H 5.196856 3.505227 4.760674 11.354458 2.707597 40 H 7.575118 5.862123 5.262860 14.999667 4.724601 41 H 7.517902 5.176182 5.465369 13.819741 4.711254 42 H 6.393860 3.227006 2.153619 12.953743 3.906298 43 H 3.358371 7.254951 8.677309 7.739147 5.765299 44 H 7.140367 2.102550 2.149266 12.004820 4.873280 45 H 4.093173 8.329390 10.067567 5.636275 7.080744 46 H 2.450278 5.710691 7.899045 5.654725 4.728246 47 H 5.836455 9.726262 11.636728 3.489861 8.858518 48 H 4.844863 7.624440 9.842598 3.491386 7.138949 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062967 0.000000 15 C 1.502646 2.888822 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834936 4.485685 17 C 3.557543 3.637758 1.395859 3.607811 4.888572 18 C 3.664766 4.395279 5.858885 4.277793 2.217103 19 C 4.446225 4.371112 2.449747 4.857949 5.827533 20 C 4.737412 4.794627 2.440110 4.672656 6.149489 21 C 4.802080 2.524082 3.400148 5.990744 5.397272 22 C 3.912928 4.498495 6.152170 4.781141 2.437327 23 C 5.073049 5.064666 2.795423 5.185884 6.520192 24 C 4.923491 5.515828 6.979313 5.317802 3.577567 25 C 5.569846 3.465015 4.005088 6.469054 6.135271 26 C 6.153297 6.670682 8.285591 6.582121 4.722031 27 C 5.197998 5.746022 6.965672 5.365429 4.114057 28 C 7.343014 7.795175 9.378955 7.654603 5.969862 29 C 6.559485 7.017197 8.230613 6.631956 5.499618 30 C 7.520442 7.949074 9.357860 7.679177 6.297675 31 C 8.893680 9.271066 10.651399 8.982477 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185115 2.616075 34 H 2.744125 1.088832 2.862897 4.219211 3.069581 35 H 2.163089 4.183812 3.525523 1.090954 2.737770 36 H 2.169414 4.235994 2.689344 1.093208 3.441912 37 H 2.165300 4.704549 4.009212 1.093104 2.733725 38 H 3.224881 2.417081 2.704770 3.783055 3.728837 39 H 3.740340 3.883481 2.130571 3.605696 4.904350 40 H 5.163488 5.049770 3.426916 5.645031 6.478229 41 H 5.619855 5.707833 3.426486 5.375236 7.004542 42 H 4.966308 2.862691 3.708373 6.236779 5.562466 43 H 4.949855 5.359192 7.150848 5.830844 3.498378 44 H 6.419629 4.447749 4.797346 7.182828 6.978977 45 H 6.339494 6.861245 8.568459 6.881874 4.849373 46 H 4.542857 5.128424 6.104244 4.615489 3.705915 47 H 8.284973 8.708889 10.371851 8.626571 6.868454 48 H 7.024468 7.442869 8.469472 6.967794 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617281 6.750249 0.000000 19 C 1.385749 2.785996 7.980449 0.000000 20 C 2.761675 1.391913 8.094989 2.428283 0.000000 21 C 3.432139 4.094492 6.831765 4.141327 4.714037 22 C 6.644807 7.241496 1.373309 8.007155 8.521342 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876825 7.707783 1.467784 9.228717 9.083716 25 C 4.595888 4.086189 7.275304 5.192023 4.733783 26 C 9.103094 9.074947 2.508354 10.470055 10.447736 27 C 8.047303 7.457069 2.478026 9.345309 8.832446 28 C 10.288512 10.054780 3.777564 11.645450 11.437858 29 C 9.363081 8.615410 3.758024 10.640946 9.976633 30 C 10.408481 9.852930 4.267242 11.726644 11.228110 31 C 11.747828 11.061669 5.696008 13.049161 12.424062 32 H 2.755006 3.850924 4.315682 3.987157 4.823615 33 H 4.123104 4.469311 3.603021 5.447139 5.719567 34 H 2.910739 4.164716 4.700121 4.191955 5.160260 35 H 4.557892 3.809585 4.073060 5.580068 4.970275 36 H 3.372652 2.980541 5.339605 4.158619 3.833318 37 H 4.559697 4.612156 4.325544 5.527741 5.568750 38 H 3.982587 2.870650 4.855551 5.030648 4.182781 39 H 3.354582 1.084370 6.522727 3.870307 2.149734 40 H 2.154378 3.869789 8.648185 1.083839 3.414479 41 H 3.846171 2.167108 8.856413 3.404109 1.084593 42 H 3.338918 4.593249 7.099278 3.973346 5.092378 43 H 7.563119 8.277376 2.219314 8.917088 9.545815 44 H 5.476793 4.611382 7.992626 5.951910 5.145296 45 H 9.243342 9.483313 2.740967 10.615398 10.832417 46 H 7.267128 6.483130 2.664670 8.519215 7.846966 47 H 11.230665 11.092503 4.655797 12.597287 12.474844 48 H 9.689714 8.684230 4.627762 10.909248 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711823 8.831850 0.000000 24 C 7.848539 2.536775 9.743064 0.000000 25 C 2.089060 7.647808 5.229280 7.992591 0.000000 26 C 8.946704 3.031408 11.056982 1.403410 9.163919 27 C 7.966122 3.767668 9.666361 1.403456 7.754554 28 C 9.991069 4.412898 12.145602 2.424965 9.996035 29 C 9.120150 4.950965 10.888664 2.425607 8.716591 30 C 10.072213 5.213361 12.072666 2.799706 9.795390 31 C 11.306221 6.618455 13.332009 4.228498 10.879473 32 H 4.796127 4.234466 4.852523 5.688890 5.923522 33 H 3.248885 3.772368 6.102533 4.616834 3.889312 34 H 2.646589 4.486126 5.144091 5.965894 4.132300 35 H 6.302700 4.869323 5.724848 4.861519 6.450918 36 H 5.962106 5.803431 4.326541 6.374316 6.414016 37 H 6.875388 4.699035 5.950020 5.372799 7.496377 38 H 3.673156 5.579485 5.078931 5.530404 3.132636 39 H 4.561113 7.204993 3.375561 7.307935 4.113673 40 H 4.628840 8.526024 2.163879 9.961505 5.923739 41 H 5.526687 9.388170 2.146381 9.745320 5.212939 42 H 1.080777 6.913453 4.802081 8.234497 3.148975 43 H 7.577623 1.081162 9.804316 2.946048 8.441344 44 H 3.134276 8.478473 5.777491 8.573211 1.081169 45 H 9.129515 2.740615 11.320886 2.164256 9.571418 46 H 7.305655 4.027158 8.744239 2.147713 6.984550 47 H 10.875706 5.078808 13.146369 3.409895 10.940103 48 H 9.419859 5.892399 11.023357 3.410798 8.786445 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811002 6.132629 8.076689 7.510980 8.385685 33 H 5.721004 4.889322 6.811807 6.127561 6.989243 34 H 7.010729 6.408534 8.228731 7.720560 8.544584 35 H 6.183992 4.658767 7.121708 5.839180 6.976714 36 H 7.659750 6.338546 8.713617 7.572238 8.678369 37 H 6.511594 5.577167 7.608511 6.821531 7.746644 38 H 6.870212 5.152009 7.714893 6.226529 7.437807 39 H 8.702313 6.877811 9.572987 7.942251 9.238207 40 H 11.146313 10.185192 12.371098 11.508829 12.540447 41 H 11.132313 9.362301 12.046856 10.424752 11.728055 42 H 9.267905 8.513139 10.394524 9.725375 10.605185 43 H 2.929410 4.310484 4.261211 5.311831 5.293573 44 H 9.747150 8.184727 10.470885 9.027977 10.144069 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303258 3.305282 0.000000 34 H 9.906983 2.580050 1.778741 0.000000 35 H 8.216268 3.061735 4.281758 4.724173 0.000000 36 H 9.953324 2.502549 4.741063 4.523080 1.775829 37 H 9.052970 2.485091 4.904466 4.855810 1.774381 38 H 8.602028 4.033101 2.562089 3.473271 3.482403 39 H 10.377896 4.302696 4.507413 4.623824 3.485568 40 H 13.889925 4.520852 6.126350 4.664970 6.461747 41 H 12.858339 5.800984 6.571341 6.164234 5.526200 42 H 11.887206 4.723759 3.643597 2.545259 6.708979 43 H 6.627857 5.173383 4.588794 5.251770 5.931974 44 H 11.133576 6.856806 4.778919 5.183879 7.047001 45 H 4.583454 6.843952 5.938070 7.036781 6.643093 46 H 4.598775 5.559536 4.387325 5.894485 3.816300 47 H 2.672886 8.958311 7.709234 9.076289 8.137542 48 H 2.673324 8.039361 6.611601 8.245544 6.065079 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120407 4.662393 2.400287 0.000000 40 H 4.973862 6.189567 6.007234 4.954068 0.000000 41 H 4.497754 6.267653 4.736807 2.502193 4.302630 42 H 6.196070 7.014358 4.497940 5.229183 4.223825 43 H 6.849709 5.676368 6.556597 8.259956 9.370435 44 H 7.089789 8.242455 3.651738 4.471447 6.714658 45 H 7.968668 6.712069 7.407850 9.222102 11.204178 46 H 5.511396 4.978011 4.227767 5.849172 9.409824 47 H 9.698677 8.516838 8.751704 10.635850 13.286647 48 H 7.819779 7.241983 6.308742 7.905748 11.833696 41 42 43 44 45 41 H 0.000000 42 H 5.994502 0.000000 43 H 10.431046 7.577736 0.000000 44 H 5.418913 4.165960 9.274563 0.000000 45 H 11.589055 9.329946 2.284355 10.236983 0.000000 46 H 8.332394 7.915565 4.775632 7.386306 4.298247 47 H 13.104329 11.234548 4.719089 11.424052 2.460388 48 H 10.350170 10.114616 6.331470 8.977093 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off 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 0.0628934 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213539037 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670665592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2407. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001045 -0.000001464 -0.000001291 2 9 0.000000545 -0.000000905 0.000000531 3 9 -0.000001004 0.000000869 0.000002037 4 8 -0.000000502 0.000000684 0.000000170 5 7 -0.000000291 -0.000000419 0.000002219 6 7 0.000000099 -0.000000186 -0.000001205 7 7 0.000000304 -0.000000097 0.000002067 8 7 0.000000486 -0.000000464 0.000003240 9 7 -0.000000692 0.000000822 -0.000002686 10 6 -0.000000276 -0.000000136 0.000000832 11 6 0.000000079 -0.000000059 -0.000000649 12 6 0.000000551 -0.000000486 0.000000852 13 6 -0.000000386 0.000000293 0.000000681 14 6 -0.000000418 0.000000410 -0.000001058 15 6 0.000000273 -0.000000598 -0.000000848 16 6 0.000000595 -0.000000198 0.000001239 17 6 -0.000000409 0.000001042 0.000001570 18 6 0.000000380 -0.000000596 -0.000001284 19 6 -0.000000032 -0.000000027 0.000001505 20 6 -0.000000848 0.000001234 0.000001504 21 6 0.000001004 -0.000000706 0.000002570 22 6 0.000000930 -0.000001485 -0.000001467 23 6 -0.000000051 0.000000759 0.000001902 24 6 0.000000241 -0.000000404 -0.000001826 25 6 -0.000000580 0.000000543 0.000003497 26 6 0.000000575 -0.000000757 -0.000002315 27 6 -0.000000413 0.000000418 -0.000001535 28 6 0.000000180 -0.000000479 -0.000002620 29 6 -0.000000278 0.000000734 -0.000001670 30 6 -0.000000164 0.000000275 -0.000002293 31 6 -0.000000510 0.000000590 -0.000002516 32 1 0.000000422 -0.000000582 -0.000000505 33 1 0.000000478 -0.000000616 0.000000787 34 1 0.000000716 -0.000001145 0.000000794 35 1 -0.000000640 0.000000938 -0.000001112 36 1 -0.000000511 0.000000759 -0.000000792 37 1 -0.000000248 0.000000307 -0.000001808 38 1 -0.000000361 0.000000817 0.000001091 39 1 -0.000000938 0.000001418 0.000001117 40 1 0.000000369 -0.000000455 0.000001633 41 1 -0.000001234 0.000001831 0.000001800 42 1 0.000000835 -0.000001108 0.000002460 43 1 0.000001239 -0.000001856 -0.000001947 44 1 -0.000000330 0.000000656 0.000003518 45 1 0.000000801 -0.000001396 -0.000002505 46 1 -0.000000556 0.000000750 -0.000001178 47 1 0.000000455 -0.000000820 -0.000002935 48 1 -0.000000930 0.000001293 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003518 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000085 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 83 DE= 4.55D-11 DEPred=-1.87D-11 R=-2.44D+00 Trust test=-2.44D+00 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 0 0 0 Eigenvalues --- 0.00147 0.00263 0.00345 0.00383 0.00600 Eigenvalues --- 0.00732 0.01012 0.01250 0.01452 0.01518 Eigenvalues --- 0.01818 0.01901 0.01928 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02243 0.02250 0.02261 0.02270 0.02399 Eigenvalues --- 0.02460 0.02490 0.02512 0.02786 0.04040 Eigenvalues --- 0.04865 0.05110 0.05179 0.05575 0.05641 Eigenvalues --- 0.05686 0.05777 0.06084 0.06662 0.06897 Eigenvalues --- 0.07825 0.08058 0.08467 0.09176 0.12663 Eigenvalues --- 0.14058 0.15114 0.15530 0.15955 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16055 0.16087 0.16226 0.16441 0.17177 Eigenvalues --- 0.17437 0.19741 0.20683 0.21668 0.22110 Eigenvalues --- 0.22603 0.22739 0.23158 0.23850 0.24030 Eigenvalues --- 0.24459 0.24684 0.24926 0.24969 0.25009 Eigenvalues --- 0.25213 0.25610 0.25874 0.26592 0.27387 Eigenvalues --- 0.28339 0.28781 0.29803 0.31408 0.32115 Eigenvalues --- 0.32723 0.33684 0.34203 0.34385 0.34443 Eigenvalues --- 0.34457 0.34608 0.34875 0.35221 0.35340 Eigenvalues --- 0.35363 0.35382 0.35460 0.35519 0.35555 Eigenvalues --- 0.35826 0.35903 0.36003 0.36033 0.36439 Eigenvalues --- 0.37079 0.41166 0.41723 0.42321 0.42801 Eigenvalues --- 0.43586 0.44746 0.44915 0.45372 0.45931 Eigenvalues --- 0.46524 0.46585 0.47118 0.47466 0.47625 Eigenvalues --- 0.48988 0.49248 0.49704 0.50048 0.52297 Eigenvalues --- 0.52738 0.53781 0.55191 0.56981 0.60737 Eigenvalues --- 0.63253 0.66802 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.56234190D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35278 0.64722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003859 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.885096D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626066 2 9 0 -3.561109 -1.002408 1.756596 3 9 0 -6.955650 -0.902762 -1.472375 4 8 0 -0.769953 0.268950 -1.209484 5 7 0 -2.130619 1.985610 0.760069 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849554 2.695016 -0.354476 8 7 0 -3.718484 3.485798 0.630266 9 7 0 8.607270 0.942447 -1.740272 10 6 0 -1.496286 -0.218682 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374064 0.792762 1.062287 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538965 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794986 0.471494 17 6 0 -3.418634 -0.215436 -1.772593 18 6 0 2.653128 -0.967867 1.079330 19 6 0 -5.274815 -0.964054 0.165431 20 6 0 -4.753959 -0.374366 -2.131858 21 6 0 -3.251884 2.459108 1.323202 22 6 0 2.408397 -1.239983 2.402976 23 6 0 -5.662019 -0.746225 -1.150356 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830402 3.583200 -0.386459 26 6 0 5.137018 -0.648866 1.222023 27 6 0 3.977536 -0.103089 -0.828211 28 6 0 6.339013 -0.258810 0.653339 29 6 0 5.174328 0.288143 -1.408386 30 6 0 6.362762 0.213455 -0.667794 31 6 0 7.599857 0.615098 -1.259173 32 1 0 -1.534430 -2.011544 1.065254 33 1 0 -0.322355 1.061073 1.186855 34 1 0 -1.753686 0.384204 1.997447 35 1 0 -0.131601 -2.137465 -1.653281 36 1 0 -1.793621 -2.675190 -1.333735 37 1 0 -0.427012 -3.514974 -0.574564 38 1 0 -0.980845 1.219558 -1.284092 39 1 0 -2.686654 0.069169 -2.520299 40 1 0 -5.989028 -1.252769 0.927829 41 1 0 -5.091590 -0.214702 -3.150118 42 1 0 -3.676765 2.036309 2.222532 43 1 0 3.091390 -1.215989 3.240744 44 1 0 -2.896495 4.326360 -1.168937 45 1 0 5.135846 -1.027335 2.239273 46 1 0 3.051000 -0.047929 -1.389653 47 1 0 7.261727 -0.321991 1.221120 48 1 0 5.196963 0.653340 -2.430196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998508 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814238 7 N 5.872959 4.588790 6.345543 2.789691 1.350727 8 N 7.093368 4.630052 5.844639 4.735676 2.188317 9 N 9.346144 12.809372 15.674216 9.416350 11.074392 10 C 3.816989 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594286 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942034 4.299520 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881789 3.502220 5.730209 4.167886 1.341102 22 C 1.712962 6.009097 10.139893 5.042683 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078464 6.592800 25 C 7.018092 5.114140 6.190375 3.988368 2.087227 26 C 4.704354 8.721708 12.391807 6.453443 7.744186 27 C 4.966229 8.020049 10.981302 4.777283 6.647922 28 C 6.078595 9.989121 13.478925 7.367906 8.762619 29 C 6.285157 9.380325 12.188466 5.947639 7.806782 30 C 6.760331 10.287819 13.389302 7.153470 8.793000 31 C 8.185127 11.673832 14.635988 8.377112 10.031840 32 H 2.798065 2.367221 6.087576 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967609 6.937209 2.528889 5.178810 36 H 4.822859 3.933492 5.459603 3.119502 5.120609 37 H 3.893303 4.644336 7.088923 3.852117 5.911001 38 H 5.147889 4.565160 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076406 5.748179 4.832376 2.128835 43 H 2.450049 6.819388 11.102010 6.076146 6.608583 44 H 7.960988 6.115246 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960800 8.004211 46 H 4.891119 7.384436 10.043437 3.838301 5.967056 47 H 6.783149 10.857416 14.481920 8.412189 9.682652 48 H 7.108836 9.847566 12.289218 6.102620 8.102234 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692853 12.806729 0.000000 10 C 3.188372 2.945577 4.382088 10.300608 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563354 2.419066 3.596581 10.368403 1.549739 13 C 4.629671 3.311497 4.123611 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069063 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499269 4.148114 4.289140 12.852689 2.570415 17 C 5.439416 3.597749 4.422982 12.081560 2.544528 18 C 1.375640 5.978850 7.786798 6.859393 4.379810 19 C 6.830556 5.038999 4.737027 14.141384 3.860864 20 C 6.781786 4.584295 4.858231 13.431670 3.839634 21 C 6.057990 2.199269 1.323620 12.341988 3.506263 22 C 2.314644 6.420117 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701743 8.668233 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816375 4.038949 26 C 3.734122 7.904372 9.791095 4.832196 6.778503 27 C 2.826803 6.481419 8.616031 4.833160 5.522535 28 C 4.869353 8.763185 10.732003 3.509613 7.872062 29 C 4.210899 7.499245 9.667637 3.510464 6.815531 30 C 5.062683 8.584780 10.678236 2.592191 7.890979 31 C 6.457319 9.717814 11.828598 1.163398 9.206843 32 H 3.327859 4.926118 5.931280 10.929370 2.141607 33 H 2.988709 2.716212 4.209843 9.397891 2.164734 34 H 4.010819 3.298573 3.917844 11.028671 2.202753 35 H 2.762647 5.290665 7.049923 9.266137 2.817749 36 H 4.039089 5.459047 6.746864 11.019579 2.762498 37 H 3.254072 6.374640 7.829189 10.141288 3.496985 38 H 3.749036 1.948286 4.036741 9.602960 1.929582 39 H 5.196859 3.505225 4.760682 11.354461 2.707596 40 H 7.575113 5.862129 5.262883 14.999655 4.724600 41 H 7.517906 5.176183 5.465384 13.819748 4.711254 42 H 6.393843 3.227006 2.153619 12.953682 3.906305 43 H 3.358371 7.254963 8.677314 7.739141 5.765306 44 H 7.140348 2.102550 2.149265 12.004745 4.873283 45 H 4.093166 8.329420 10.067593 5.636276 7.080753 46 H 2.450287 5.710584 7.898937 5.654725 4.728214 47 H 5.836452 9.726267 11.636726 3.489862 8.858520 48 H 4.844868 7.624333 9.842481 3.491386 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637756 1.395858 3.607817 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515807 6.979309 5.317811 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670682 8.285593 6.582114 4.722029 27 C 5.198002 5.745969 6.965659 5.365460 4.114059 28 C 7.343013 7.795166 9.378954 7.654602 5.969861 29 C 6.559489 7.017144 8.230600 6.631987 5.499620 30 C 7.520443 7.949042 9.357853 7.679193 6.297676 31 C 8.893681 9.271030 10.651391 8.982495 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862892 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707831 3.426486 5.375244 7.004545 42 H 4.966316 2.862693 3.708384 6.236791 5.562466 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339487 6.861266 8.568465 6.881850 4.849367 46 H 4.542865 5.128349 6.104224 4.615540 3.705919 47 H 8.284970 8.708891 10.371853 8.626562 6.868452 48 H 7.024474 7.442800 8.469454 6.967838 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094500 6.831749 4.141343 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467783 9.228711 9.083719 25 C 4.595902 4.086199 7.275290 5.192038 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447741 27 C 8.047288 7.457064 2.478026 9.345298 8.832445 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363066 8.615406 3.758024 10.640934 9.976633 30 C 10.408471 9.852930 4.267242 11.726636 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603006 5.447138 5.719567 34 H 2.910733 4.164711 4.700110 4.191949 5.160254 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980546 5.339608 4.158629 3.833326 37 H 4.559699 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338934 4.593257 7.099262 3.973362 5.092387 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476807 4.611392 7.992613 5.951927 5.145310 45 H 9.243343 9.483320 2.740966 10.615398 10.832423 46 H 7.267107 6.483121 2.664670 8.519200 7.846962 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689694 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848509 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229294 7.992561 0.000000 26 C 8.946699 3.031410 11.056983 1.403410 9.163918 27 C 7.966050 3.767665 9.666356 1.403456 7.754476 28 C 9.991052 4.412899 12.145603 2.424965 9.996019 29 C 9.120072 4.950962 10.888660 2.425607 8.716504 30 C 10.072162 5.213359 12.072664 2.799705 9.795336 31 C 11.306163 6.618453 13.332007 4.228498 10.879410 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616808 3.889311 34 H 2.646589 4.486131 5.144084 5.965875 4.132300 35 H 6.302706 4.869321 5.724859 4.861527 6.450921 36 H 5.962119 5.803428 4.326550 6.374323 6.414024 37 H 6.875396 4.699028 5.950026 5.372813 7.496382 38 H 3.673157 5.579496 5.078935 5.530393 3.132636 39 H 4.561118 7.205002 3.375561 7.307940 4.113679 40 H 4.628856 8.526017 2.163879 9.961497 5.923755 41 H 5.526695 9.388176 2.146381 9.745326 5.212950 42 H 1.080777 6.913454 4.802093 8.234468 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441353 44 H 3.134276 8.478480 5.777507 8.573181 1.081169 45 H 9.129539 2.740620 11.320888 2.164256 9.571447 46 H 7.305557 4.027153 8.744232 2.147713 6.984439 47 H 10.875704 5.078809 13.146372 3.409895 10.940105 48 H 9.419756 5.892395 11.023351 3.410798 8.786326 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721004 4.889257 6.811796 6.127497 6.989204 34 H 7.010729 6.408487 8.228723 7.720512 8.544554 35 H 6.183984 4.658802 7.121706 5.839215 6.976730 36 H 7.659743 6.338574 8.713616 7.572267 8.678383 37 H 6.511585 5.577216 7.608512 6.821581 7.746671 38 H 6.870217 5.151968 7.714891 6.226487 7.437784 39 H 8.702322 6.877810 9.572994 7.942250 9.238210 40 H 11.146307 10.185178 12.371092 11.508815 12.540437 41 H 11.132320 9.362306 12.046864 10.424757 11.728062 42 H 9.267900 8.513072 10.394506 9.725302 10.605136 43 H 2.929413 4.310476 4.261211 5.311823 5.293568 44 H 9.747149 8.184646 10.470869 9.027886 10.144012 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303215 3.305282 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216287 3.061735 4.281753 4.724171 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053000 2.485091 4.904463 4.855809 1.774381 38 H 8.602002 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507414 4.623819 3.485577 40 H 13.889914 4.520848 6.126349 4.664964 6.461755 41 H 12.858347 5.800981 6.571342 6.164228 5.526213 42 H 11.887149 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251777 5.931971 44 H 11.133509 6.856811 4.778918 5.183879 7.047004 45 H 4.583455 6.843944 5.938096 7.036801 6.643069 46 H 4.598775 5.559543 4.387232 5.894420 3.816361 47 H 2.672886 8.958307 7.709237 9.076291 8.137532 48 H 2.673323 8.039367 6.611518 8.245482 6.065128 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662397 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223843 43 H 6.849705 5.676360 6.556610 8.259966 9.370428 44 H 7.089795 8.242460 3.651738 4.471453 6.714676 45 H 7.968646 6.712035 7.407870 9.222112 11.204175 46 H 5.511441 4.978086 4.227699 5.849166 9.409807 47 H 9.698668 8.516826 8.751712 10.635859 13.286643 48 H 7.819821 7.242051 6.308682 7.905744 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418927 4.165960 9.274572 0.000000 45 H 11.589062 9.329968 2.284368 10.237014 0.000000 46 H 8.332396 7.915476 4.775623 7.386191 4.298246 47 H 13.104338 11.234546 4.719092 11.424054 2.460389 48 H 10.350174 10.114521 6.331460 8.976966 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214015508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671142654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 808. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1384 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3393 3123. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001001 -0.000001498 -0.000001190 2 9 0.000000670 -0.000000955 0.000000850 3 9 -0.000000556 0.000000916 0.000002159 4 8 -0.000000448 0.000000661 0.000000464 5 7 0.000000200 -0.000000387 0.000002039 6 7 0.000000045 -0.000000196 -0.000001224 7 7 0.000000005 0.000000248 0.000002170 8 7 0.000000300 -0.000000422 0.000003499 9 7 -0.000000647 0.000000822 -0.000002708 10 6 -0.000000031 0.000000064 0.000000468 11 6 0.000000091 -0.000000178 -0.000000555 12 6 0.000000445 -0.000000628 0.000000996 13 6 -0.000000182 0.000000292 0.000000917 14 6 -0.000000360 0.000000514 -0.000001111 15 6 0.000000354 -0.000000519 -0.000000932 16 6 0.000000157 -0.000000205 0.000000994 17 6 -0.000000652 0.000001032 0.000001228 18 6 0.000000383 -0.000000667 -0.000001538 19 6 0.000000071 -0.000000033 0.000001498 20 6 -0.000000783 0.000001258 0.000001615 21 6 0.000000523 -0.000000691 0.000002647 22 6 0.000000871 -0.000001411 -0.000001493 23 6 -0.000000463 0.000000703 0.000001778 24 6 0.000000250 -0.000000338 -0.000001787 25 6 -0.000000071 0.000000257 0.000003063 26 6 0.000000484 -0.000000769 -0.000002263 27 6 -0.000000310 0.000000393 -0.000001579 28 6 0.000000250 -0.000000457 -0.000002543 29 6 -0.000000460 0.000000697 -0.000001772 30 6 -0.000000222 0.000000280 -0.000002300 31 6 -0.000000504 0.000000574 -0.000002489 32 1 0.000000388 -0.000000594 -0.000000517 33 1 0.000000479 -0.000000670 0.000000744 34 1 0.000000779 -0.000001102 0.000000893 35 1 -0.000000659 0.000000908 -0.000001112 36 1 -0.000000526 0.000000763 -0.000000790 37 1 -0.000000260 0.000000316 -0.000001784 38 1 -0.000000451 0.000000729 0.000001088 39 1 -0.000000949 0.000001440 0.000001088 40 1 0.000000348 -0.000000449 0.000001589 41 1 -0.000001195 0.000001831 0.000001828 42 1 0.000000908 -0.000001185 0.000002512 43 1 0.000001226 -0.000001879 -0.000001836 44 1 -0.000000367 0.000000695 0.000003539 45 1 0.000000839 -0.000001341 -0.000002507 46 1 -0.000000533 0.000000715 -0.000001161 47 1 0.000000467 -0.000000802 -0.000002910 48 1 -0.000000906 0.000001262 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001208 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 0.000000020 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 84 DE= -4.09D-11 DEPred=-3.89D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 0 0 0 Eigenvalues --- 0.00129 0.00243 0.00353 0.00379 0.00606 Eigenvalues --- 0.00729 0.01016 0.01297 0.01456 0.01518 Eigenvalues --- 0.01816 0.01903 0.01931 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02243 0.02249 0.02260 0.02270 0.02400 Eigenvalues --- 0.02471 0.02486 0.02513 0.02788 0.04044 Eigenvalues --- 0.04866 0.05131 0.05188 0.05594 0.05642 Eigenvalues --- 0.05686 0.05777 0.06111 0.06675 0.06890 Eigenvalues --- 0.07845 0.08075 0.08475 0.09178 0.12678 Eigenvalues --- 0.14229 0.15154 0.15579 0.15959 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16012 Eigenvalues --- 0.16052 0.16086 0.16232 0.16436 0.17177 Eigenvalues --- 0.17483 0.19729 0.20686 0.21778 0.22106 Eigenvalues --- 0.22619 0.22743 0.23179 0.23876 0.24009 Eigenvalues --- 0.24474 0.24676 0.24920 0.24972 0.25009 Eigenvalues --- 0.25211 0.25619 0.25878 0.26626 0.27390 Eigenvalues --- 0.28345 0.28813 0.29820 0.31406 0.32181 Eigenvalues --- 0.32729 0.33751 0.34201 0.34417 0.34449 Eigenvalues --- 0.34471 0.34609 0.34873 0.35266 0.35341 Eigenvalues --- 0.35364 0.35393 0.35463 0.35524 0.35558 Eigenvalues --- 0.35844 0.35903 0.36018 0.36040 0.36480 Eigenvalues --- 0.37078 0.41210 0.41734 0.42322 0.42825 Eigenvalues --- 0.43587 0.44869 0.44919 0.45357 0.45987 Eigenvalues --- 0.46523 0.46652 0.47166 0.47468 0.47624 Eigenvalues --- 0.49021 0.49262 0.49711 0.50001 0.52290 Eigenvalues --- 0.52702 0.53811 0.55187 0.56991 0.60872 Eigenvalues --- 0.63344 0.66856 1.26470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-6.23248015D-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: 0.79319 0.20681 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 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D96 3.13984 0.00000 -0.00000 0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12034 -0.00000 -0.00000 0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 -0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.464097D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641738 2.626066 2 9 0 -3.561111 -1.002412 1.756593 3 9 0 -6.955648 -0.902763 -1.472381 4 8 0 -0.769953 0.268956 -1.209481 5 7 0 -2.130624 1.985609 0.760075 6 7 0 1.554264 -1.071634 0.258286 7 7 0 -1.849559 2.695019 -0.354468 8 7 0 -3.718493 3.485794 0.630272 9 7 0 8.607274 0.942433 -1.740278 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374067 0.792762 1.062291 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538960 -0.892611 15 6 0 0.487237 -1.411440 0.912906 16 6 0 -3.933904 -0.794987 0.471491 17 6 0 -3.418632 -0.215432 -1.772594 18 6 0 2.653129 -0.967864 1.079330 19 6 0 -5.274815 -0.964057 0.165426 20 6 0 -4.753956 -0.374364 -2.131860 21 6 0 -3.251892 2.459103 1.323207 22 6 0 2.408397 -1.239978 2.402976 23 6 0 -5.662018 -0.746226 -1.150360 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830409 3.583201 -0.386451 26 6 0 5.137019 -0.648855 1.222026 27 6 0 3.977540 -0.103102 -0.828217 28 6 0 6.339014 -0.258803 0.653341 29 6 0 5.174332 0.288126 -1.408393 30 6 0 6.362765 0.213448 -0.667798 31 6 0 7.599861 0.615087 -1.259177 32 1 0 -1.534429 -2.011543 1.065253 33 1 0 -0.322359 1.061076 1.186860 34 1 0 -1.753689 0.384202 1.997450 35 1 0 -0.131600 -2.137458 -1.653283 36 1 0 -1.793619 -2.675186 -1.333737 37 1 0 -0.427008 -3.514969 -0.574568 38 1 0 -0.980846 1.219564 -1.284087 39 1 0 -2.686652 0.069175 -2.520298 40 1 0 -5.989029 -1.252774 0.927823 41 1 0 -5.091587 -0.214698 -3.150120 42 1 0 -3.676773 2.036300 2.222535 43 1 0 3.091390 -1.215983 3.240745 44 1 0 -2.896504 4.326362 -1.168927 45 1 0 5.135844 -1.027313 2.239280 46 1 0 3.051005 -0.047950 -1.389661 47 1 0 7.261726 -0.321976 1.221125 48 1 0 5.196969 0.653312 -2.430206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998504 3.459423 6.050405 2.945755 0.000000 6 N 2.562240 5.330738 8.685754 3.058349 4.814242 7 N 5.872955 4.588789 6.345543 2.789692 1.350728 8 N 7.093364 4.630049 5.844635 4.735676 2.188316 9 N 9.346144 12.809376 15.674216 9.416353 11.074405 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594283 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121672 6.393140 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251132 9.942035 4.299519 5.631094 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881786 3.502217 5.730207 4.167886 1.341102 22 C 1.712961 6.009099 10.139894 5.042681 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076303 5.078465 6.592806 25 C 7.018088 5.114138 6.190373 3.988368 2.087227 26 C 4.704354 8.721710 12.391807 6.453442 7.744187 27 C 4.966230 8.020054 10.981303 4.777288 6.647937 28 C 6.078595 9.989124 13.478925 7.367906 8.762623 29 C 6.285158 9.380330 12.188467 5.947643 7.806798 30 C 6.760332 10.287823 13.389302 7.153472 8.793011 31 C 8.185127 11.673836 14.635988 8.377115 10.031852 32 H 2.798066 2.367222 6.087577 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563249 2.075267 34 H 3.287753 2.290738 6.384073 3.356400 2.058563 35 H 4.398904 4.967608 6.937206 2.528890 5.178811 36 H 4.822860 3.933490 5.459601 3.119504 5.120609 37 H 3.893307 4.644336 7.088922 3.852117 5.911001 38 H 5.147886 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968558 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775815 3.076402 5.748176 4.832375 2.128835 43 H 2.450049 6.819390 11.102010 6.076143 6.608582 44 H 7.960983 6.115244 6.626650 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960797 8.004206 46 H 4.891120 7.384443 10.043438 3.838309 5.967077 47 H 6.783149 10.857418 14.481920 8.412188 9.682653 48 H 7.108837 9.847572 12.289219 6.102627 8.102255 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692866 12.806746 0.000000 10 C 3.188373 2.945577 4.382087 10.300612 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368412 1.549739 13 C 4.629672 3.311497 4.123609 11.727966 1.531760 14 C 3.005463 5.364707 6.864312 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148114 4.289137 12.852692 2.570415 17 C 5.439416 3.597749 4.422980 12.081561 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038999 4.737023 14.141386 3.860864 20 C 6.781786 4.584295 4.858228 13.431670 3.839634 21 C 6.057994 2.199269 1.323619 12.342003 3.506262 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197158 4.985773 14.380969 4.327050 24 C 2.448461 6.701749 8.668240 5.391895 5.480413 25 C 6.427171 1.323615 1.353480 11.816392 4.038949 26 C 3.734123 7.904372 9.791097 4.832196 6.778503 27 C 2.826803 6.481436 8.616049 4.833160 5.522540 28 C 4.869353 8.763189 10.732008 3.509613 7.872063 29 C 4.210898 7.499263 9.667657 3.510464 6.815536 30 C 5.062683 8.584791 10.678249 2.592191 7.890982 31 C 6.457319 9.717826 11.828614 1.163398 9.206846 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988714 2.716211 4.209843 9.397902 2.164734 34 H 4.010822 3.298573 3.917844 11.028680 2.202753 35 H 2.762646 5.290666 7.049922 9.266133 2.817749 36 H 4.039088 5.459048 6.746862 11.019574 2.762498 37 H 3.254069 6.374641 7.829188 10.141280 3.496985 38 H 3.749038 1.948287 4.036741 9.602967 1.929582 39 H 5.196859 3.505225 4.760680 11.354461 2.707596 40 H 7.575114 5.862129 5.262879 14.999658 4.724600 41 H 7.517905 5.176183 5.465381 13.819747 4.711254 42 H 6.393847 3.227006 2.153618 12.953697 3.906304 43 H 3.358371 7.254961 8.677314 7.739143 5.765305 44 H 7.140352 2.102550 2.149266 12.004763 4.873283 45 H 4.093168 8.329415 10.067588 5.636276 7.080751 46 H 2.450285 5.710607 7.898961 5.654725 4.728221 47 H 5.836452 9.726267 11.636728 3.489862 8.858520 48 H 4.844867 7.624357 9.842507 3.491386 7.138927 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520192 24 C 4.923491 5.515812 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582116 4.722029 27 C 5.198002 5.745981 6.965662 5.365453 4.114058 28 C 7.343013 7.795169 9.378955 7.654602 5.969861 29 C 6.559489 7.017156 8.230603 6.631981 5.499620 30 C 7.520443 7.949050 9.357855 7.679189 6.297676 31 C 8.893681 9.271039 10.651393 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904353 40 H 5.163488 5.049769 3.426916 5.645035 6.478226 41 H 5.619857 5.707831 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562466 43 H 4.949856 5.359200 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339489 6.861263 8.568464 6.881855 4.849368 46 H 4.542863 5.128366 6.104228 4.615529 3.705918 47 H 8.284970 8.708892 10.371853 8.626564 6.868452 48 H 7.024473 7.442816 8.469458 6.967828 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094499 6.831753 4.141340 4.714045 22 C 6.644805 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595900 4.086197 7.275293 5.192036 4.733794 26 C 9.103093 9.074952 2.508354 10.470054 10.447741 27 C 8.047291 7.457066 2.478027 9.345301 8.832446 28 C 10.288509 10.054785 3.777563 11.645448 11.437862 29 C 9.363069 8.615408 3.758024 10.640937 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747819 11.061670 5.696008 13.049155 12.424065 32 H 2.755003 3.850923 4.315681 3.987154 4.823613 33 H 4.123103 4.469312 3.603010 5.447138 5.719567 34 H 2.910734 4.164711 4.700113 4.191949 5.160254 35 H 4.557896 3.809593 4.073062 5.580075 4.970284 36 H 3.372657 2.980545 5.339608 4.158627 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870653 4.855549 5.030652 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338931 4.593255 7.099266 3.973359 5.092385 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476805 4.611391 7.992616 5.951924 5.145308 45 H 9.243343 9.483319 2.740966 10.615399 10.832422 46 H 7.267111 6.483123 2.664670 8.519203 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689699 8.684224 4.627762 10.909237 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711833 8.831851 0.000000 24 C 7.848516 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229292 7.992568 0.000000 26 C 8.946701 3.031409 11.056984 1.403410 9.163919 27 C 7.966066 3.767665 9.666357 1.403456 7.754493 28 C 9.991057 4.412899 12.145603 2.424965 9.996024 29 C 9.120090 4.950963 10.888661 2.425607 8.716523 30 C 10.072174 5.213360 12.072665 2.799705 9.795348 31 C 11.306177 6.618453 13.332008 4.228498 10.879425 32 H 4.796134 4.234465 4.852521 5.688890 5.923527 33 H 3.248882 3.772375 6.102532 4.616815 3.889311 34 H 2.646589 4.486131 5.144085 5.965880 4.132300 35 H 6.302705 4.869321 5.724857 4.861525 6.450921 36 H 5.962117 5.803429 4.326549 6.374321 6.414023 37 H 6.875394 4.699029 5.950025 5.372810 7.496381 38 H 3.673157 5.579494 5.078935 5.530395 3.132637 39 H 4.561116 7.205001 3.375561 7.307940 4.113678 40 H 4.628853 8.526019 2.163879 9.961499 5.923753 41 H 5.526694 9.388175 2.146381 9.745325 5.212948 42 H 1.080777 6.913455 4.802091 8.234475 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777505 8.573188 1.081169 45 H 9.129535 2.740619 11.320888 2.164256 9.571442 46 H 7.305578 4.027155 8.744234 2.147713 6.984463 47 H 10.875706 5.078809 13.146371 3.409895 10.940105 48 H 9.419779 5.892396 11.023353 3.410798 8.786352 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721005 4.889272 6.811799 6.127512 6.989214 34 H 7.010730 6.408498 8.228726 7.720523 8.544561 35 H 6.183986 4.658795 7.121706 5.839207 6.976727 36 H 7.659744 6.338568 8.713616 7.572261 8.678380 37 H 6.511586 5.577205 7.608511 6.821569 7.746664 38 H 6.870216 5.151977 7.714892 6.226496 7.437790 39 H 8.702320 6.877810 9.572993 7.942251 9.238210 40 H 11.146309 10.185181 12.371094 11.508819 12.540439 41 H 11.132319 9.362305 12.046863 10.424756 11.728061 42 H 9.267902 8.513087 10.394512 9.725319 10.605147 43 H 2.929412 4.310478 4.261211 5.311824 5.293569 44 H 9.747150 8.184664 10.470873 9.027906 10.144025 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303226 3.305282 0.000000 34 H 9.906958 2.580050 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724171 0.000000 36 H 9.953337 2.502549 4.741062 4.523080 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602008 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302695 4.507413 4.623820 3.485576 40 H 13.889917 4.520849 6.126349 4.664964 6.461753 41 H 12.858345 5.800982 6.571342 6.164229 5.526211 42 H 11.887163 4.723768 3.643595 2.545260 6.708985 43 H 6.627853 5.173382 4.588803 5.251777 5.931972 44 H 11.133525 6.856811 4.778918 5.183879 7.047004 45 H 4.583455 6.843946 5.938092 7.036798 6.643074 46 H 4.598775 5.559542 4.387252 5.894435 3.816348 47 H 2.672886 8.958308 7.709238 9.076292 8.137534 48 H 2.673323 8.039366 6.611537 8.245496 6.065118 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973869 6.189569 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196084 7.014367 4.497942 5.229187 4.223839 43 H 6.849706 5.676361 6.556608 8.259965 9.370430 44 H 7.089795 8.242460 3.651739 4.471452 6.714673 45 H 7.968651 6.712041 7.407866 9.222110 11.204176 46 H 5.511432 4.978069 4.227714 5.849168 9.409811 47 H 9.698670 8.516828 8.751710 10.635858 13.286644 48 H 7.819812 7.242036 6.308695 7.905745 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589061 9.329965 2.284365 10.237008 0.000000 46 H 8.332396 7.915495 4.775625 7.386216 4.298247 47 H 13.104337 11.234548 4.719091 11.424055 2.460389 48 H 10.350174 10.114542 6.331463 8.976994 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213075933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670203015 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3145 2867. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3306 2956. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000987 -0.000001507 -0.000001211 2 9 0.000000660 -0.000000946 0.000000809 3 9 -0.000000579 0.000000915 0.000002155 4 8 -0.000000447 0.000000692 0.000000433 5 7 0.000000267 -0.000000421 0.000001986 6 7 0.000000097 -0.000000176 -0.000001196 7 7 -0.000000029 0.000000201 0.000002199 8 7 0.000000313 -0.000000317 0.000003412 9 7 -0.000000588 0.000000857 -0.000002734 10 6 -0.000000036 0.000000052 0.000000508 11 6 0.000000091 -0.000000148 -0.000000533 12 6 0.000000427 -0.000000581 0.000000977 13 6 -0.000000185 0.000000290 0.000000908 14 6 -0.000000360 0.000000494 -0.000001103 15 6 0.000000323 -0.000000549 -0.000000917 16 6 0.000000190 -0.000000222 0.000001076 17 6 -0.000000665 0.000001033 0.000001217 18 6 0.000000406 -0.000000666 -0.000001502 19 6 0.000000057 -0.000000027 0.000001496 20 6 -0.000000802 0.000001250 0.000001615 21 6 0.000000578 -0.000000706 0.000002629 22 6 0.000000891 -0.000001400 -0.000001565 23 6 -0.000000420 0.000000718 0.000001749 24 6 0.000000202 -0.000000352 -0.000001800 25 6 -0.000000128 0.000000248 0.000003128 26 6 0.000000505 -0.000000784 -0.000002276 27 6 -0.000000311 0.000000414 -0.000001578 28 6 0.000000267 -0.000000447 -0.000002619 29 6 -0.000000414 0.000000706 -0.000001716 30 6 -0.000000164 0.000000296 -0.000002309 31 6 -0.000000668 0.000000510 -0.000002416 32 1 0.000000386 -0.000000592 -0.000000524 33 1 0.000000471 -0.000000676 0.000000743 34 1 0.000000776 -0.000001118 0.000000904 35 1 -0.000000649 0.000000914 -0.000001122 36 1 -0.000000534 0.000000762 -0.000000793 37 1 -0.000000259 0.000000316 -0.000001784 38 1 -0.000000443 0.000000719 0.000001090 39 1 -0.000000944 0.000001435 0.000001086 40 1 0.000000344 -0.000000446 0.000001595 41 1 -0.000001193 0.000001827 0.000001839 42 1 0.000000878 -0.000001201 0.000002565 43 1 0.000001232 -0.000001874 -0.000001840 44 1 -0.000000361 0.000000680 0.000003548 45 1 0.000000832 -0.000001362 -0.000002504 46 1 -0.000000528 0.000000727 -0.000001148 47 1 0.000000448 -0.000000818 -0.000002916 48 1 -0.000000922 0.000001279 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000022 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 85 DE= 2.68D-11 DEPred=-2.46D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 0 0 0 Eigenvalues --- 0.00151 0.00257 0.00346 0.00378 0.00599 Eigenvalues --- 0.00732 0.01012 0.01254 0.01451 0.01518 Eigenvalues --- 0.01817 0.01901 0.01926 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02218 0.02224 Eigenvalues --- 0.02243 0.02249 0.02260 0.02271 0.02398 Eigenvalues --- 0.02458 0.02490 0.02512 0.02787 0.04042 Eigenvalues --- 0.04866 0.05128 0.05183 0.05575 0.05641 Eigenvalues --- 0.05686 0.05777 0.06090 0.06665 0.06899 Eigenvalues --- 0.07823 0.08064 0.08469 0.09178 0.12662 Eigenvalues --- 0.14043 0.15115 0.15570 0.15954 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16055 0.16084 0.16228 0.16439 0.17179 Eigenvalues --- 0.17439 0.19756 0.20682 0.21700 0.22107 Eigenvalues --- 0.22608 0.22740 0.23179 0.23875 0.24005 Eigenvalues --- 0.24463 0.24685 0.24924 0.24969 0.25007 Eigenvalues --- 0.25216 0.25612 0.25872 0.26614 0.27397 Eigenvalues --- 0.28347 0.28793 0.29805 0.31408 0.32127 Eigenvalues --- 0.32726 0.33694 0.34201 0.34408 0.34442 Eigenvalues --- 0.34457 0.34608 0.34874 0.35234 0.35340 Eigenvalues --- 0.35364 0.35382 0.35460 0.35521 0.35555 Eigenvalues --- 0.35833 0.35904 0.36005 0.36032 0.36467 Eigenvalues --- 0.37123 0.41071 0.41685 0.42321 0.42803 Eigenvalues --- 0.43687 0.44762 0.44934 0.45359 0.45946 Eigenvalues --- 0.46526 0.46566 0.47107 0.47468 0.47611 Eigenvalues --- 0.48982 0.49263 0.49702 0.49997 0.52277 Eigenvalues --- 0.52699 0.53784 0.55166 0.57019 0.60777 Eigenvalues --- 0.63249 0.66846 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-8.73481674D-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= 1.50789918D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003266 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34439 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 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0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-7.335767D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626066 2 9 0 -3.561106 -1.002397 1.756602 3 9 0 -6.955656 -0.902758 -1.472359 4 8 0 -0.769954 0.268934 -1.209494 5 7 0 -2.130608 1.985611 0.760053 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849542 2.695010 -0.354496 8 7 0 -3.718466 3.485806 0.630245 9 7 0 8.607261 0.942478 -1.740260 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302046 12 6 0 -1.374057 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418638 -0.215446 -1.772592 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753964 -0.374375 -2.131851 21 6 0 -3.251870 2.459117 1.323186 22 6 0 2.408396 -1.239993 2.402976 23 6 0 -5.662023 -0.746224 -1.150345 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830386 3.583198 -0.386482 26 6 0 5.137020 -0.648901 1.222013 27 6 0 3.977526 -0.103047 -0.828194 28 6 0 6.339014 -0.258838 0.653331 29 6 0 5.174316 0.288193 -1.408366 30 6 0 6.362756 0.213471 -0.667787 31 6 0 7.599849 0.615122 -1.259162 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322346 1.061070 1.186840 34 1 0 -1.753678 0.384210 1.997439 35 1 0 -0.131605 -2.137483 -1.653276 36 1 0 -1.793626 -2.675201 -1.333728 37 1 0 -0.427020 -3.514985 -0.574552 38 1 0 -0.980841 1.219544 -1.284105 39 1 0 -2.686659 0.069151 -2.520302 40 1 0 -5.989028 -1.252754 0.927844 41 1 0 -5.091599 -0.214715 -3.150111 42 1 0 -3.676751 2.036325 2.222519 43 1 0 3.091390 -1.215999 3.240744 44 1 0 -2.896477 4.326354 -1.168964 45 1 0 5.135852 -1.027407 2.239249 46 1 0 3.050985 -0.047860 -1.389626 47 1 0 7.261732 -0.322046 1.221102 48 1 0 5.196946 0.653424 -2.430164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872968 4.588791 6.345546 2.789691 1.350728 8 N 7.093376 4.630054 5.844642 4.735676 2.188316 9 N 9.346143 12.809361 15.674216 9.416344 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594295 2.913394 6.360300 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942034 4.299522 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881798 3.502221 5.730210 4.167886 1.341102 22 C 1.712962 6.009094 10.139893 5.042689 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592786 25 C 7.018102 5.114142 6.190379 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744191 27 C 4.966228 8.020035 10.981300 4.777272 6.647881 28 C 6.078595 9.989117 13.478926 7.367910 8.762616 29 C 6.285156 9.380311 12.188465 5.947627 7.806740 30 C 6.760330 10.287809 13.389301 7.153466 8.792977 31 C 8.185125 11.673822 14.635988 8.377107 10.031813 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967612 6.937215 2.528889 5.178810 36 H 4.822856 3.933497 5.459608 3.119499 5.120610 37 H 3.893296 4.644338 7.088926 3.852117 5.911001 38 H 5.147897 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343929 5.199874 2.600570 4.761987 5.375712 42 H 5.775827 3.076407 5.748178 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076152 6.608585 44 H 7.960997 6.115248 6.626658 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960810 8.004233 46 H 4.891117 7.384419 10.043434 3.838279 5.966995 47 H 6.783150 10.857414 14.481922 8.412196 9.682660 48 H 7.108834 9.847549 12.289215 6.102603 8.102176 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692821 12.806692 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563344 2.419066 3.596581 10.368381 1.549739 13 C 4.629669 3.311499 4.123613 11.727958 1.531760 14 C 3.005469 5.364706 6.864315 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289143 12.852682 2.570415 17 C 5.439415 3.597751 4.422984 12.081559 2.544528 18 C 1.375640 5.978844 7.786790 6.859392 4.379808 19 C 6.830554 5.039002 4.737030 14.141379 3.860864 20 C 6.781787 4.584298 4.858233 13.431671 3.839634 21 C 6.057980 2.199269 1.323619 12.341956 3.506263 22 C 2.314645 6.420120 7.938148 7.768880 4.752061 23 C 7.359679 5.197161 4.985779 14.380966 4.327050 24 C 2.448461 6.701729 8.668217 5.391894 5.480407 25 C 6.427157 1.323615 1.353480 11.816339 4.038950 26 C 3.734120 7.904377 9.791100 4.832196 6.778505 27 C 2.826806 6.481375 8.615985 4.833160 5.522522 28 C 4.869351 8.763183 10.731999 3.509612 7.872062 29 C 4.210901 7.499199 9.667587 3.510463 6.815518 30 C 5.062683 8.584755 10.678207 2.592191 7.890972 31 C 6.457319 9.717785 11.828565 1.163398 9.206835 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988696 2.716211 4.209842 9.397865 2.164734 34 H 4.010809 3.298573 3.917845 11.028650 2.202753 35 H 2.762650 5.290664 7.049924 9.266148 2.817750 36 H 4.039092 5.459047 6.746866 11.019588 2.762498 37 H 3.254079 6.374640 7.829191 10.141306 3.496985 38 H 3.749030 1.948285 4.036740 9.602944 1.929583 39 H 5.196860 3.505227 4.760683 11.354461 2.707596 40 H 7.575110 5.862132 5.262886 14.999649 4.724600 41 H 7.517907 5.176186 5.465386 13.819751 4.711254 42 H 6.393834 3.227006 2.153618 12.953651 3.906306 43 H 3.358371 7.254967 8.677316 7.739137 5.765309 44 H 7.140338 2.102550 2.149266 12.004707 4.873284 45 H 4.093162 8.329443 10.067618 5.636276 7.080759 46 H 2.450293 5.710516 7.898870 5.654725 4.728193 47 H 5.836449 9.726276 11.636735 3.489861 8.858523 48 H 4.844871 7.624267 9.842411 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515795 6.979306 5.317815 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670685 8.285594 6.582108 4.722027 27 C 5.198005 5.745937 6.965651 5.365480 4.114060 28 C 7.343011 7.795163 9.378954 7.654599 5.969860 29 C 6.559492 7.017112 8.230592 6.632007 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271010 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163488 5.049769 3.426916 5.645041 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708384 6.236793 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339482 6.861282 8.568469 6.881833 4.849363 46 H 4.542870 5.128301 6.104211 4.615573 3.705923 47 H 8.284967 8.708896 10.371856 8.626554 6.868450 48 H 7.024479 7.442757 8.469442 6.967866 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094501 6.831741 4.141344 4.714048 22 C 6.644802 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083719 25 C 4.595904 4.086201 7.275283 5.192042 4.733799 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602998 5.447138 5.719568 34 H 2.910732 4.164710 4.700103 4.191947 5.160253 35 H 4.557901 3.809599 4.073064 5.580082 4.970291 36 H 3.372664 2.980547 5.339609 4.158634 3.833328 37 H 4.559701 4.612161 4.325553 5.527748 5.568758 38 H 3.982592 2.870657 4.855547 5.030654 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338935 4.593257 7.099255 3.973362 5.092387 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476810 4.611396 7.992606 5.951931 5.145315 45 H 9.243345 9.483324 2.740964 10.615399 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689682 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229298 7.992546 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163923 27 C 7.966008 3.767662 9.666352 1.403456 7.754429 28 C 9.991048 4.412899 12.145604 2.424964 9.996017 29 C 9.120027 4.950959 10.888657 2.425607 8.716453 30 C 10.072136 5.213358 12.072663 2.799705 9.795307 31 C 11.306133 6.618451 13.332005 4.228497 10.879377 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772378 6.102532 4.616793 3.889310 34 H 2.646589 4.486130 5.144083 5.965863 4.132300 35 H 6.302706 4.869319 5.724864 4.861531 6.450921 36 H 5.962121 5.803427 4.326555 6.374327 6.414025 37 H 6.875397 4.699026 5.950028 5.372821 7.496382 38 H 3.673156 5.579500 5.078937 5.530386 3.132635 39 H 4.561117 7.205006 3.375561 7.307942 4.113681 40 H 4.628857 8.526014 2.163880 9.961492 5.923758 41 H 5.526696 9.388179 2.146381 9.745328 5.212953 42 H 1.080777 6.913454 4.802093 8.234454 3.148975 43 H 7.577629 1.081162 9.804315 2.946044 8.441356 44 H 3.134277 8.478483 5.777512 8.573166 1.081169 45 H 9.129562 2.740623 11.320889 2.164255 9.571473 46 H 7.305495 4.027150 8.744226 2.147713 6.984369 47 H 10.875712 5.078811 13.146373 3.409895 10.940114 48 H 9.419694 5.892391 11.023346 3.410798 8.786254 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721007 4.889216 6.811792 6.127457 6.989182 34 H 7.010730 6.408457 8.228718 7.720481 8.544535 35 H 6.183977 4.658824 7.121703 5.839236 6.976739 36 H 7.659737 6.338592 8.713613 7.572285 8.678391 37 H 6.511576 5.577247 7.608509 6.821611 7.746685 38 H 6.870222 5.151942 7.714892 6.226461 7.437772 39 H 8.702326 6.877808 9.572998 7.942248 9.238211 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362307 12.046868 10.424759 11.728065 42 H 9.267903 8.513032 10.394502 9.725260 10.605111 43 H 2.929416 4.310471 4.261211 5.311817 5.293565 44 H 9.747155 8.184597 10.470867 9.027833 10.143983 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303191 3.305283 0.000000 34 H 9.906929 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601987 4.033102 2.562089 3.473268 3.482402 39 H 10.377900 4.302692 4.507414 4.623818 3.485581 40 H 13.889908 4.520847 6.126348 4.664962 6.461759 41 H 12.858350 5.800979 6.571343 6.164228 5.526219 42 H 11.887121 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588808 5.251777 5.931969 44 H 11.133474 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843939 5.938117 7.036815 6.643050 46 H 4.598775 5.559549 4.387171 5.894378 3.816401 47 H 2.672886 8.958304 7.709243 9.076294 8.137523 48 H 2.673323 8.039372 6.611466 8.245442 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662397 2.400292 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497762 6.267662 4.736814 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229188 4.223843 43 H 6.849704 5.676357 6.556615 8.259970 9.370424 44 H 7.089796 8.242460 3.651738 4.471456 6.714680 45 H 7.968630 6.712009 7.407884 9.222117 11.204174 46 H 5.511471 4.978135 4.227655 5.849161 9.409797 47 H 9.698660 8.516815 8.751718 10.635865 13.286642 48 H 7.819848 7.242094 6.308644 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418931 4.165960 9.274576 0.000000 45 H 11.589065 9.329990 2.284378 10.237040 0.000000 46 H 8.332396 7.915419 4.775616 7.386119 4.298246 47 H 13.104343 11.234552 4.719094 11.424065 2.460390 48 H 10.350175 10.114464 6.331453 8.976889 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217193669 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674320796 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001006 -0.000001479 -0.000001165 2 9 0.000000664 -0.000000948 0.000000798 3 9 -0.000000510 0.000000918 0.000002170 4 8 -0.000000398 0.000000633 0.000000579 5 7 0.000000456 -0.000000486 0.000001984 6 7 0.000000104 -0.000000156 -0.000001192 7 7 -0.000000139 0.000000192 0.000002314 8 7 0.000000308 -0.000000360 0.000003390 9 7 -0.000000638 0.000000834 -0.000002713 10 6 -0.000000072 0.000000102 0.000000392 11 6 0.000000077 -0.000000185 -0.000000551 12 6 0.000000396 -0.000000589 0.000001019 13 6 -0.000000207 0.000000278 0.000000945 14 6 -0.000000367 0.000000508 -0.000001119 15 6 0.000000328 -0.000000547 -0.000000925 16 6 0.000000188 -0.000000209 0.000001034 17 6 -0.000000622 0.000001017 0.000001242 18 6 0.000000406 -0.000000687 -0.000001501 19 6 0.000000152 -0.000000041 0.000001569 20 6 -0.000000762 0.000001281 0.000001583 21 6 0.000000500 -0.000000620 0.000002543 22 6 0.000000901 -0.000001396 -0.000001639 23 6 -0.000000572 0.000000697 0.000001726 24 6 0.000000161 -0.000000344 -0.000001753 25 6 -0.000000127 0.000000318 0.000003111 26 6 0.000000476 -0.000000768 -0.000002264 27 6 -0.000000271 0.000000388 -0.000001605 28 6 0.000000254 -0.000000481 -0.000002480 29 6 -0.000000582 0.000000689 -0.000001815 30 6 -0.000000243 0.000000272 -0.000002270 31 6 -0.000000428 0.000000582 -0.000002515 32 1 0.000000396 -0.000000592 -0.000000530 33 1 0.000000490 -0.000000689 0.000000745 34 1 0.000000792 -0.000001086 0.000000905 35 1 -0.000000647 0.000000910 -0.000001130 36 1 -0.000000525 0.000000764 -0.000000790 37 1 -0.000000261 0.000000314 -0.000001781 38 1 -0.000000505 0.000000726 0.000001057 39 1 -0.000000964 0.000001449 0.000001063 40 1 0.000000316 -0.000000450 0.000001584 41 1 -0.000001193 0.000001832 0.000001821 42 1 0.000000916 -0.000001228 0.000002570 43 1 0.000001196 -0.000001898 -0.000001817 44 1 -0.000000366 0.000000682 0.000003561 45 1 0.000000861 -0.000001324 -0.000002503 46 1 -0.000000514 0.000000712 -0.000001159 47 1 0.000000468 -0.000000803 -0.000002898 48 1 -0.000000902 0.000001268 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000025 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 86 DE= -4.37D-11 DEPred=-7.34D-12 R= 5.95D+00 Trust test= 5.95D+00 RLast= 9.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 0 0 0 Eigenvalues --- 0.00146 0.00243 0.00352 0.00374 0.00603 Eigenvalues --- 0.00729 0.01016 0.01288 0.01455 0.01518 Eigenvalues --- 0.01816 0.01903 0.01930 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02243 0.02249 0.02260 0.02271 0.02400 Eigenvalues --- 0.02466 0.02487 0.02513 0.02788 0.04044 Eigenvalues --- 0.04865 0.05123 0.05188 0.05592 0.05641 Eigenvalues --- 0.05686 0.05778 0.06107 0.06673 0.06904 Eigenvalues --- 0.07843 0.08066 0.08473 0.09179 0.12660 Eigenvalues --- 0.14183 0.15133 0.15549 0.15957 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16053 0.16086 0.16234 0.16438 0.17175 Eigenvalues --- 0.17467 0.19742 0.20678 0.21769 0.22104 Eigenvalues --- 0.22620 0.22742 0.23171 0.23872 0.24029 Eigenvalues --- 0.24471 0.24681 0.24921 0.24971 0.25008 Eigenvalues --- 0.25213 0.25617 0.25876 0.26610 0.27396 Eigenvalues --- 0.28351 0.28802 0.29809 0.31405 0.32172 Eigenvalues --- 0.32735 0.33754 0.34206 0.34399 0.34447 Eigenvalues --- 0.34458 0.34608 0.34871 0.35226 0.35340 Eigenvalues --- 0.35362 0.35385 0.35461 0.35523 0.35556 Eigenvalues --- 0.35831 0.35904 0.36018 0.36044 0.36450 Eigenvalues --- 0.37122 0.41173 0.41718 0.42323 0.42814 Eigenvalues --- 0.43608 0.44825 0.44919 0.45370 0.45959 Eigenvalues --- 0.46524 0.46641 0.47154 0.47469 0.47642 Eigenvalues --- 0.48996 0.49261 0.49730 0.50041 0.52268 Eigenvalues --- 0.52720 0.53805 0.55207 0.57011 0.60802 Eigenvalues --- 0.63286 0.66882 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-1.42393089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.45632144D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000333 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.566834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641722 2.626066 2 9 0 -3.561113 -1.002416 1.756589 3 9 0 -6.955642 -0.902767 -1.472394 4 8 0 -0.769951 0.268970 -1.209471 5 7 0 -2.130634 1.985609 0.760090 6 7 0 1.554267 -1.071632 0.258284 7 7 0 -1.849570 2.695026 -0.354448 8 7 0 -3.718516 3.485780 0.630287 9 7 0 8.607284 0.942401 -1.740289 10 6 0 -1.496286 -0.218672 -0.105497 11 6 0 -0.874461 -1.586268 0.302041 12 6 0 -1.374072 0.792764 1.062301 13 6 0 -2.971536 -0.418614 -0.465979 14 6 0 -0.802679 -2.538948 -0.892617 15 6 0 0.487239 -1.411434 0.912905 16 6 0 -3.933904 -0.794989 0.471487 17 6 0 -3.418628 -0.215424 -1.772595 18 6 0 2.653131 -0.967858 1.079329 19 6 0 -5.274813 -0.964062 0.165418 20 6 0 -4.753951 -0.374358 -2.131865 21 6 0 -3.251909 2.459090 1.323218 22 6 0 2.408397 -1.239964 2.402976 23 6 0 -5.662014 -0.746227 -1.150369 24 6 0 3.939749 -0.572673 0.493812 25 6 0 -2.830428 3.583199 -0.386432 26 6 0 5.137018 -0.648831 1.222034 27 6 0 3.977550 -0.103134 -0.828230 28 6 0 6.339015 -0.258786 0.653345 29 6 0 5.174343 0.288086 -1.408409 30 6 0 6.362772 0.213432 -0.667804 31 6 0 7.599869 0.615063 -1.259186 32 1 0 -1.534426 -2.011542 1.065248 33 1 0 -0.322364 1.061080 1.186870 34 1 0 -1.753691 0.384197 1.997458 35 1 0 -0.131596 -2.137442 -1.653288 36 1 0 -1.793614 -2.675174 -1.333745 37 1 0 -0.427001 -3.514957 -0.574579 38 1 0 -0.980850 1.219578 -1.284076 39 1 0 -2.686647 0.069188 -2.520297 40 1 0 -5.989029 -1.252783 0.927811 41 1 0 -5.091579 -0.214689 -3.150126 42 1 0 -3.676790 2.036279 2.222543 43 1 0 3.091388 -1.215967 3.240747 44 1 0 -2.896525 4.326364 -1.168905 45 1 0 5.135840 -1.027263 2.239297 46 1 0 3.051017 -0.048000 -1.389681 47 1 0 7.261724 -0.321940 1.221137 48 1 0 5.196984 0.653248 -2.430231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549442 4.266676 6.301180 0.000000 5 N 4.998492 3.459418 6.050405 2.945756 0.000000 6 N 2.562240 5.330743 8.685753 3.058351 4.814252 7 N 5.872943 4.588784 6.345541 2.789693 1.350728 8 N 7.093352 4.630036 5.844621 4.735674 2.188317 9 N 9.346145 12.809385 15.674217 9.416358 11.074432 10 C 3.816981 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371543 2.395308 3.813933 12 C 3.594271 2.913392 6.360301 2.408375 1.444506 13 C 4.996787 2.372391 4.137678 2.423330 2.826774 14 C 3.952541 4.121673 6.393136 2.825929 4.996651 15 C 1.749683 4.155509 7.832297 2.984755 4.291446 16 C 5.232138 1.354064 3.594606 3.737409 3.326679 17 C 6.231265 3.618673 3.615665 2.750861 3.594157 18 C 2.537153 6.251136 9.942035 4.299517 5.631100 19 C 6.550695 2.338817 2.347631 4.868724 4.352017 20 C 7.391092 4.115507 2.358297 4.139678 4.562306 21 C 5.881774 3.502205 5.730198 4.167884 1.341102 22 C 1.712961 6.009101 10.139893 5.042673 5.805704 23 C 7.502192 3.595807 1.342267 4.996638 4.856276 24 C 3.976362 7.618545 11.076303 5.078465 6.592819 25 C 7.018077 5.114128 6.190363 3.988367 2.087228 26 C 4.704354 8.721712 12.391806 6.453438 7.744187 27 C 4.966231 8.020065 10.981304 4.777297 6.647971 28 C 6.078596 9.989128 13.478924 7.367904 8.762629 29 C 6.285159 9.380341 12.188469 5.947653 7.806834 30 C 6.760332 10.287831 13.389302 7.153476 8.793033 31 C 8.185127 11.673845 14.635989 8.377119 10.031877 32 H 2.798067 2.367224 6.087577 3.310515 4.052876 33 H 3.247169 3.882279 7.411394 2.563245 2.075267 34 H 3.287740 2.290740 6.384077 3.356399 2.058564 35 H 4.398908 4.967609 6.937201 2.528891 5.178812 36 H 4.822865 3.933490 5.459596 3.119506 5.120608 37 H 3.893316 4.644337 7.088918 3.852118 5.911001 38 H 5.147877 4.565157 6.343340 0.976575 2.467270 39 H 6.424907 4.494973 4.501902 2.330644 3.839630 40 H 6.968559 2.577660 2.611099 5.841445 5.040092 41 H 8.343923 5.199874 2.600570 4.761989 5.375713 42 H 5.775803 3.076388 5.748167 4.832372 2.128834 43 H 2.450048 6.819391 11.102009 6.076135 6.608575 44 H 7.960972 6.115234 6.626640 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960790 8.004193 46 H 4.891121 7.384457 10.043441 3.838326 5.967126 47 H 6.783149 10.857420 14.481919 8.412184 9.682651 48 H 7.108838 9.847586 12.289221 6.102641 8.102303 6 7 8 9 10 6 N 0.000000 7 N 5.113635 0.000000 8 N 6.979300 2.255649 0.000000 9 N 7.602347 10.692897 12.806785 0.000000 10 C 3.188377 2.945577 4.382083 10.300619 0.000000 11 C 2.483038 4.439740 5.824265 10.023410 1.556622 12 C 3.563367 2.419066 3.596580 10.368431 1.549739 13 C 4.629674 3.311496 4.123599 11.727971 1.531759 14 C 3.005459 5.364708 6.864305 10.069048 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499273 4.148110 4.289124 12.852699 2.570415 17 C 5.439415 3.597749 4.422972 12.081562 2.544528 18 C 1.375641 5.978859 7.786810 6.859393 4.379812 19 C 6.830558 5.038995 4.737009 14.141391 3.860864 20 C 6.781785 4.584295 4.858217 13.431671 3.839633 21 C 6.058003 2.199269 1.323619 12.342036 3.506258 22 C 2.314644 6.420111 7.938145 7.768884 4.752055 23 C 7.359680 5.197156 4.985760 14.380971 4.327050 24 C 2.448461 6.701762 8.668257 5.391895 5.480417 25 C 6.427182 1.323615 1.353480 11.816429 4.038946 26 C 3.734124 7.904372 9.791101 4.832196 6.778503 27 C 2.826801 6.481473 8.616089 4.833160 5.522551 28 C 4.869354 8.763195 10.732019 3.509612 7.872064 29 C 4.210897 7.499303 9.667702 3.510464 6.815547 30 C 5.062682 8.584816 10.678280 2.592191 7.890988 31 C 6.457318 9.717854 11.828650 1.163398 9.206853 32 H 3.327858 4.926118 5.931272 10.929368 2.141607 33 H 2.988725 2.716211 4.209845 9.397923 2.164734 34 H 4.010829 3.298573 3.917844 11.028696 2.202754 35 H 2.762642 5.290668 7.049917 9.266122 2.817750 36 H 4.039085 5.459048 6.746853 11.019564 2.762499 37 H 3.254062 6.374641 7.829182 10.141264 3.496985 38 H 3.749044 1.948289 4.036740 9.602982 1.929582 39 H 5.196858 3.505228 4.760676 11.354461 2.707597 40 H 7.575116 5.862125 5.262863 14.999664 4.724600 41 H 7.517904 5.176184 5.465372 13.819745 4.711254 42 H 6.393855 3.227006 2.153619 12.953728 3.906299 43 H 3.358371 7.254954 8.677310 7.739145 5.765301 44 H 7.140363 2.102550 2.149266 12.004803 4.873281 45 H 4.093171 8.329400 10.067576 5.636275 7.080747 46 H 2.450281 5.710662 7.899016 5.654725 4.728237 47 H 5.836454 9.726265 11.636730 3.489861 8.858519 48 H 4.844864 7.624412 9.842568 3.491386 7.138942 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888572 18 C 3.664766 4.395275 5.858885 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827532 20 C 4.737412 4.794627 2.440110 4.672658 6.149489 21 C 4.802081 2.524082 3.400150 5.990746 5.397271 22 C 3.912928 4.498496 6.152170 4.781140 2.437327 23 C 5.073050 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515822 6.979312 5.317805 3.577567 25 C 5.569847 3.465015 4.005091 6.469056 6.135271 26 C 6.153296 6.670683 8.285593 6.582119 4.722031 27 C 5.198000 5.746007 6.965669 5.365437 4.114057 28 C 7.343014 7.795173 9.378955 7.654602 5.969862 29 C 6.559487 7.017182 8.230610 6.631964 5.499619 30 C 7.520442 7.949065 9.357859 7.679181 6.297675 31 C 8.893680 9.271057 10.651397 8.982481 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616074 34 H 2.744124 1.088832 2.862896 4.219211 3.069579 35 H 2.163089 4.183811 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783055 3.728837 39 H 3.740340 3.883481 2.130571 3.605697 4.904351 40 H 5.163488 5.049770 3.426916 5.645034 6.478228 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966309 2.862691 3.708374 6.236781 5.562464 43 H 4.949855 5.359194 7.150849 5.830843 3.498378 44 H 6.419630 4.447749 4.797348 7.182830 6.978977 45 H 6.339492 6.861252 8.568461 6.881867 4.849371 46 H 4.542859 5.128403 6.104239 4.615503 3.705916 47 H 8.284972 8.708890 10.371852 8.626568 6.868453 48 H 7.024470 7.442850 8.469468 6.967806 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750250 0.000000 19 C 1.385749 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432141 4.094493 6.831760 4.141330 4.714039 22 C 6.644805 7.241498 1.373309 8.007154 8.521343 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876823 7.707784 1.467784 9.228715 9.083718 25 C 4.595891 4.086192 7.275301 5.192026 4.733787 26 C 9.103094 9.074950 2.508354 10.470055 10.447739 27 C 8.047299 7.457068 2.478027 9.345306 8.832447 28 C 10.288511 10.054783 3.777564 11.645450 11.437860 29 C 9.363078 8.615411 3.758024 10.640943 9.976635 30 C 10.408479 9.852931 4.267242 11.726642 11.228112 31 C 11.747825 11.061671 5.696008 13.049160 12.424064 32 H 2.755005 3.850923 4.315681 3.987156 4.823613 33 H 4.123104 4.469311 3.603017 5.447138 5.719567 34 H 2.910738 4.164715 4.700116 4.191954 5.160259 35 H 4.557894 3.809589 4.073061 5.580072 4.970278 36 H 3.372655 2.980542 5.339606 4.158623 3.833321 37 H 4.559698 4.612157 4.325545 5.527743 5.568752 38 H 3.982588 2.870652 4.855551 5.030650 4.182782 39 H 3.354582 1.084370 6.522730 3.870307 2.149734 40 H 2.154378 3.869789 8.648183 1.083839 3.414479 41 H 3.846171 2.167109 8.856415 3.404110 1.084593 42 H 3.338919 4.593249 7.099273 3.973347 5.092379 43 H 7.563118 8.277377 2.219313 8.917086 9.545816 44 H 5.476796 4.611385 7.992623 5.951914 5.145300 45 H 9.243342 9.483316 2.740967 10.615398 10.832419 46 H 7.267122 6.483129 2.664670 8.519211 7.846966 47 H 11.230665 11.092506 4.655797 12.597287 12.474847 48 H 9.689709 8.684229 4.627762 10.909244 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711825 8.831850 0.000000 24 C 7.848531 2.536775 9.743064 0.000000 25 C 2.089060 7.647810 5.229283 7.992584 0.000000 26 C 8.946704 3.031409 11.056983 1.403410 9.163921 27 C 7.966102 3.767667 9.666360 1.403456 7.754534 28 C 9.991066 4.412899 12.145603 2.424965 9.996033 29 C 9.120129 4.950964 10.888665 2.425607 8.716569 30 C 10.072201 5.213361 12.072667 2.799706 9.795378 31 C 11.306207 6.618454 13.332009 4.228498 10.879459 32 H 4.796128 4.234466 4.852522 5.688890 5.923524 33 H 3.248885 3.772370 6.102533 4.616827 3.889312 34 H 2.646589 4.486126 5.144090 5.965888 4.132300 35 H 6.302701 4.869323 5.724852 4.861521 6.450919 36 H 5.962109 5.803430 4.326544 6.374317 6.414018 37 H 6.875389 4.699033 5.950022 5.372802 7.496378 38 H 3.673157 5.579489 5.078933 5.530401 3.132636 39 H 4.561114 7.204996 3.375561 7.307938 4.113676 40 H 4.628842 8.526021 2.163879 9.961503 5.923742 41 H 5.526689 9.388172 2.146381 9.745323 5.212942 42 H 1.080777 6.913452 4.802082 8.234489 3.148975 43 H 7.577623 1.081162 9.804315 2.946047 8.441346 44 H 3.134276 8.478475 5.777495 8.573204 1.081169 45 H 9.129523 2.740617 11.320886 2.164256 9.571429 46 H 7.305628 4.027156 8.744238 2.147713 6.984520 47 H 10.875708 5.078808 13.146370 3.409895 10.940106 48 H 9.419832 5.892398 11.023357 3.410798 8.786414 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.721004 4.889303 6.811804 6.127543 6.989232 34 H 7.010728 6.408520 8.228728 7.720545 8.544574 35 H 6.183990 4.658777 7.121707 5.839190 6.976718 36 H 7.659747 6.338554 8.713616 7.572246 8.678372 37 H 6.511590 5.577181 7.608510 6.821544 7.746651 38 H 6.870214 5.151998 7.714894 6.226519 7.437802 39 H 8.702317 6.877812 9.572990 7.942252 9.238209 40 H 11.146311 10.185188 12.371096 11.508826 12.540445 41 H 11.132316 9.362304 12.046859 10.424755 11.728059 42 H 9.267904 8.513120 10.394520 9.725356 10.605172 43 H 2.929411 4.310482 4.261211 5.311828 5.293572 44 H 9.747152 8.184706 10.470884 9.027955 10.144057 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303246 3.305283 0.000000 34 H 9.906973 2.580051 1.778741 0.000000 35 H 8.216272 3.061735 4.281756 4.724172 0.000000 36 H 9.953327 2.502549 4.741063 4.523081 1.775829 37 H 9.052977 2.485091 4.904465 4.855809 1.774381 38 H 8.602022 4.033101 2.562089 3.473270 3.482403 39 H 10.377899 4.302695 4.507413 4.623824 3.485571 40 H 13.889922 4.520851 6.126350 4.664969 6.461750 41 H 12.858343 5.800982 6.571342 6.164234 5.526204 42 H 11.887191 4.723760 3.643597 2.545259 6.708980 43 H 6.627855 5.173382 4.588797 5.251770 5.931974 44 H 11.133561 6.856808 4.778918 5.183879 7.047003 45 H 4.583454 6.843950 5.938079 7.036785 6.643086 46 H 4.598775 5.559538 4.387298 5.894466 3.816318 47 H 2.672886 8.958309 7.709236 9.076288 8.137539 48 H 2.673324 8.039363 6.611577 8.245526 6.065092 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662394 2.400288 0.000000 40 H 4.973866 6.189568 6.007235 4.954067 0.000000 41 H 4.497755 6.267655 4.736809 2.502193 4.302630 42 H 6.196074 7.014360 4.497941 5.229184 4.223827 43 H 6.849708 5.676366 6.556601 8.259959 9.370432 44 H 7.089791 8.242457 3.651739 4.471449 6.714662 45 H 7.968662 6.712058 7.407857 9.222106 11.204176 46 H 5.511409 4.978032 4.227749 5.849172 9.409820 47 H 9.698674 8.516833 8.751708 10.635854 13.286646 48 H 7.819791 7.242001 6.308726 7.905749 11.833692 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431048 7.577735 0.000000 44 H 5.418918 4.165960 9.274565 0.000000 45 H 11.589058 9.329953 2.284359 10.236994 0.000000 46 H 8.332396 7.915540 4.775630 7.386275 4.298247 47 H 13.104333 11.234549 4.719090 11.424056 2.460388 48 H 10.350173 10.114590 6.331467 8.977060 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865650 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214257470 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671384120 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 622. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 622. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2807 2620. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000941 -0.000001541 -0.000001255 2 9 0.000000611 -0.000000942 0.000000711 3 9 -0.000000762 0.000000893 0.000002107 4 8 -0.000000478 0.000000708 0.000000226 5 7 0.000000009 -0.000000368 0.000001898 6 7 0.000000109 -0.000000220 -0.000001077 7 7 0.000000116 0.000000162 0.000002079 8 7 0.000000395 -0.000000244 0.000003231 9 7 -0.000000636 0.000000849 -0.000002710 10 6 -0.000000040 -0.000000049 0.000000706 11 6 0.000000133 -0.000000084 -0.000000556 12 6 0.000000537 -0.000000526 0.000000903 13 6 -0.000000165 0.000000327 0.000000778 14 6 -0.000000387 0.000000431 -0.000001044 15 6 0.000000332 -0.000000522 -0.000000937 16 6 0.000000270 -0.000000260 0.000001302 17 6 -0.000000663 0.000001054 0.000001214 18 6 0.000000392 -0.000000593 -0.000001500 19 6 -0.000000091 -0.000000012 0.000001374 20 6 -0.000000921 0.000001198 0.000001647 21 6 0.000000753 -0.000000783 0.000002777 22 6 0.000000945 -0.000001420 -0.000001545 23 6 -0.000000089 0.000000776 0.000001800 24 6 0.000000186 -0.000000395 -0.000001860 25 6 -0.000000270 0.000000219 0.000003363 26 6 0.000000513 -0.000000764 -0.000002332 27 6 -0.000000371 0.000000410 -0.000001500 28 6 0.000000212 -0.000000487 -0.000002598 29 6 -0.000000402 0.000000709 -0.000001658 30 6 -0.000000192 0.000000271 -0.000002292 31 6 -0.000000524 0.000000572 -0.000002503 32 1 0.000000381 -0.000000594 -0.000000505 33 1 0.000000452 -0.000000642 0.000000766 34 1 0.000000703 -0.000001166 0.000000884 35 1 -0.000000636 0.000000942 -0.000001124 36 1 -0.000000551 0.000000756 -0.000000809 37 1 -0.000000259 0.000000320 -0.000001804 38 1 -0.000000406 0.000000757 0.000001114 39 1 -0.000000909 0.000001430 0.000001121 40 1 0.000000387 -0.000000448 0.000001623 41 1 -0.000001189 0.000001827 0.000001860 42 1 0.000000795 -0.000001171 0.000002571 43 1 0.000001271 -0.000001856 -0.000001866 44 1 -0.000000349 0.000000648 0.000003557 45 1 0.000000812 -0.000001383 -0.000002481 46 1 -0.000000511 0.000000739 -0.000001155 47 1 0.000000464 -0.000000813 -0.000002922 48 1 -0.000000920 0.000001288 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000049 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 87 DE= 5.37D-11 DEPred=-1.57D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 0 0 0 Eigenvalues --- 0.00151 0.00261 0.00346 0.00381 0.00600 Eigenvalues --- 0.00732 0.01012 0.01255 0.01452 0.01518 Eigenvalues --- 0.01818 0.01902 0.01927 0.02049 0.02059 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02243 0.02249 0.02260 0.02271 0.02400 Eigenvalues --- 0.02461 0.02490 0.02512 0.02787 0.04042 Eigenvalues --- 0.04866 0.05118 0.05181 0.05576 0.05641 Eigenvalues --- 0.05686 0.05779 0.06088 0.06663 0.06915 Eigenvalues --- 0.07830 0.08058 0.08467 0.09178 0.12660 Eigenvalues --- 0.14068 0.15113 0.15539 0.15956 0.15996 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16059 0.16085 0.16228 0.16439 0.17180 Eigenvalues --- 0.17446 0.19754 0.20693 0.21678 0.22101 Eigenvalues --- 0.22600 0.22737 0.23172 0.23855 0.24020 Eigenvalues --- 0.24464 0.24689 0.24921 0.24971 0.25007 Eigenvalues --- 0.25215 0.25617 0.25873 0.26599 0.27391 Eigenvalues --- 0.28361 0.28787 0.29802 0.31400 0.32126 Eigenvalues --- 0.32726 0.33692 0.34200 0.34396 0.34444 Eigenvalues --- 0.34459 0.34606 0.34870 0.35229 0.35339 Eigenvalues --- 0.35364 0.35378 0.35461 0.35522 0.35555 Eigenvalues --- 0.35839 0.35906 0.36011 0.36034 0.36459 Eigenvalues --- 0.37123 0.41131 0.41708 0.42322 0.42805 Eigenvalues --- 0.43644 0.44775 0.44937 0.45367 0.45912 Eigenvalues --- 0.46523 0.46557 0.47106 0.47467 0.47626 Eigenvalues --- 0.48992 0.49252 0.49703 0.49986 0.52266 Eigenvalues --- 0.52756 0.53789 0.55198 0.57025 0.60763 Eigenvalues --- 0.63239 0.66857 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.49018838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.50743221D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 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0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96458 0.00000 0.00000 0.00007 0.00007 -2.96451 D90 0.17927 0.00000 0.00000 0.00008 0.00008 0.17934 D91 0.19228 0.00000 0.00000 0.00008 0.00008 0.19236 D92 -2.94706 0.00000 0.00000 0.00008 0.00008 -2.94697 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00001 0.00001 -3.13115 D102 0.02350 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00001 -0.00001 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14011 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000414 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-3.137896D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641760 2.626067 2 9 0 -3.561105 -1.002392 1.756606 3 9 0 -6.955658 -0.902759 -1.472353 4 8 0 -0.769955 0.268927 -1.209498 5 7 0 -2.130604 1.985611 0.760046 6 7 0 1.554258 -1.071640 0.258289 7 7 0 -1.849535 2.695008 -0.354505 8 7 0 -3.718457 3.485811 0.630235 9 7 0 8.607257 0.942493 -1.740254 10 6 0 -1.496285 -0.218691 -0.105509 11 6 0 -0.874468 -1.586285 0.302048 12 6 0 -1.374054 0.792762 1.062272 13 6 0 -2.971539 -0.418627 -0.465976 14 6 0 -0.802693 -2.538983 -0.892597 15 6 0 0.487233 -1.411452 0.912909 16 6 0 -3.933903 -0.794979 0.471503 17 6 0 -3.418639 -0.215452 -1.772591 18 6 0 2.653124 -0.967874 1.079332 19 6 0 -5.274817 -0.964044 0.165447 20 6 0 -4.753967 -0.374380 -2.131849 21 6 0 -3.251863 2.459122 1.323178 22 6 0 2.408396 -1.239997 2.402976 23 6 0 -5.662025 -0.746225 -1.150340 24 6 0 3.939739 -0.572673 0.493818 25 6 0 -2.830377 3.583199 -0.386493 26 6 0 5.137022 -0.648920 1.222007 27 6 0 3.977520 -0.103025 -0.828186 28 6 0 6.339015 -0.258853 0.653326 29 6 0 5.174310 0.288219 -1.408356 30 6 0 6.362753 0.213478 -0.667783 31 6 0 7.599845 0.615133 -1.259158 32 1 0 -1.534435 -2.011544 1.065261 33 1 0 -0.322343 1.061069 1.186834 34 1 0 -1.753675 0.384214 1.997436 35 1 0 -0.131606 -2.137491 -1.653272 36 1 0 -1.793629 -2.675207 -1.333723 37 1 0 -0.427024 -3.514990 -0.574545 38 1 0 -0.980840 1.219538 -1.284111 39 1 0 -2.686661 0.069143 -2.520302 40 1 0 -5.989028 -1.252749 0.927851 41 1 0 -5.091602 -0.214723 -3.150109 42 1 0 -3.676746 2.036333 2.222512 43 1 0 3.091391 -1.216001 3.240744 44 1 0 -2.896467 4.326353 -1.168976 45 1 0 5.135856 -1.027444 2.239236 46 1 0 3.050978 -0.047824 -1.389613 47 1 0 7.261735 -0.322077 1.221092 48 1 0 5.196937 0.653467 -2.430148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549465 4.266678 6.301179 0.000000 5 N 4.998521 3.459426 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814224 7 N 5.872972 4.588793 6.345549 2.789690 1.350728 8 N 7.093380 4.630058 5.844647 4.735676 2.188316 9 N 9.346142 12.809357 15.674216 9.416342 11.074350 10 C 3.816996 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395310 3.813933 12 C 3.594299 2.913394 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121677 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984763 4.291442 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594157 18 C 2.537152 6.251122 9.942034 4.299523 5.631081 19 C 6.550693 2.338817 2.347631 4.868724 4.352022 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881802 3.502223 5.730212 4.167886 1.341102 22 C 1.712962 6.009092 10.139892 5.042692 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618526 11.076301 5.078464 6.592780 25 C 7.018105 5.114144 6.190384 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453452 7.744194 27 C 4.966227 8.020030 10.981299 4.777266 6.647861 28 C 6.078595 9.989116 13.478926 7.367912 8.762616 29 C 6.285155 9.380305 12.188464 5.947622 7.806720 30 C 6.760329 10.287806 13.389301 7.153465 8.792966 31 C 8.185124 11.673818 14.635987 8.377105 10.031801 32 H 2.798063 2.367221 6.087573 3.310516 4.052879 33 H 3.247200 3.882278 7.411394 2.563251 2.075267 34 H 3.287766 2.290737 6.384070 3.356400 2.058564 35 H 4.398897 4.967613 6.937217 2.528888 5.178810 36 H 4.822854 3.933499 5.459609 3.119498 5.120610 37 H 3.893293 4.644338 7.088926 3.852117 5.911001 38 H 5.147900 4.565161 6.343346 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330640 3.839627 40 H 6.968553 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761987 5.375713 42 H 5.775831 3.076409 5.748179 4.832375 2.128835 43 H 2.450050 6.819383 11.102008 6.076155 6.608586 44 H 7.961000 6.115251 6.626665 4.581091 3.128377 45 H 4.437414 8.710378 12.648958 6.960816 8.004245 46 H 4.891116 7.384411 10.043432 3.838268 5.966965 47 H 6.783150 10.857415 14.481923 8.412200 9.682665 48 H 7.108833 9.847541 12.289214 6.102594 8.102148 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692806 12.806674 0.000000 10 C 3.188366 2.945577 4.382089 10.300596 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563341 2.419065 3.596581 10.368372 1.549739 13 C 4.629668 3.311501 4.123615 11.727956 1.531760 14 C 3.005470 5.364706 6.864316 10.069079 2.546435 15 C 1.297128 4.891813 6.461495 8.860875 2.528675 16 C 5.499265 4.148118 4.289146 12.852679 2.570415 17 C 5.439415 3.597754 4.422987 12.081559 2.544528 18 C 1.375640 5.978841 7.786787 6.859392 4.379808 19 C 6.830553 5.039004 4.737035 14.141377 3.860864 20 C 6.781786 4.584301 4.858237 13.431671 3.839634 21 C 6.057976 2.199269 1.323620 12.341941 3.506264 22 C 2.314645 6.420120 7.938149 7.768879 4.752062 23 C 7.359679 5.197164 4.985784 14.380965 4.327050 24 C 2.448461 6.701722 8.668210 5.391894 5.480406 25 C 6.427153 1.323615 1.353480 11.816322 4.038951 26 C 3.734119 7.904380 9.791103 4.832196 6.778506 27 C 2.826808 6.481353 8.615962 4.833160 5.522516 28 C 4.869351 8.763183 10.731998 3.509612 7.872062 29 C 4.210903 7.499176 9.667562 3.510463 6.815512 30 C 5.062683 8.584743 10.678193 2.592191 7.890969 31 C 6.457319 9.717771 11.828549 1.163398 9.206832 32 H 3.327860 4.926120 5.931283 10.929372 2.141607 33 H 2.988691 2.716210 4.209842 9.397854 2.164734 34 H 4.010806 3.298573 3.917845 11.028641 2.202753 35 H 2.762652 5.290664 7.049925 9.266153 2.817750 36 H 4.039093 5.459047 6.746869 11.019593 2.762498 37 H 3.254082 6.374640 7.829192 10.141314 3.496985 38 H 3.749028 1.948284 4.036740 9.602938 1.929583 39 H 5.196860 3.505228 4.760684 11.354462 2.707596 40 H 7.575109 5.862134 5.262890 14.999646 4.724600 41 H 7.517908 5.176189 5.465390 13.819753 4.711254 42 H 6.393831 3.227006 2.153618 12.953637 3.906306 43 H 3.358371 7.254968 8.677316 7.739135 5.765310 44 H 7.140334 2.102550 2.149265 12.004687 4.873285 45 H 4.093159 8.329456 10.067632 5.636277 7.080763 46 H 2.450296 5.710482 7.898836 5.654725 4.728183 47 H 5.836448 9.726281 11.636741 3.489861 8.858525 48 H 4.844873 7.624235 9.842376 3.491385 7.138895 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395259 5.858881 4.277799 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185896 6.520192 24 C 4.923491 5.515791 6.979305 5.317817 3.577567 25 C 5.569850 3.465016 4.005104 6.469061 6.135269 26 C 6.153290 6.670688 8.285595 6.582104 4.722026 27 C 5.198007 5.745922 6.965647 5.365490 4.114061 28 C 7.343010 7.795163 9.378954 7.654598 5.969859 29 C 6.559494 7.017097 8.230588 6.632017 5.499622 30 C 7.520444 7.949015 9.357847 7.679206 6.297676 31 C 8.893682 9.271001 10.651384 8.982509 7.708059 32 H 1.094942 2.808890 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069574 35 H 2.163088 4.183807 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417078 2.704776 3.783053 3.728839 39 H 3.740341 3.883478 2.130570 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645042 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862694 3.708385 6.236794 5.562464 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419633 4.447749 4.797362 7.182834 6.978974 45 H 6.339479 6.861292 8.568471 6.881823 4.849361 46 H 4.542874 5.128278 6.104204 4.615591 3.705924 47 H 8.284966 8.708900 10.371857 8.626549 6.868449 48 H 7.024481 7.442736 8.469437 6.967880 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094502 6.831738 4.141347 4.714049 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467783 9.228707 9.083719 25 C 4.595908 4.086205 7.275280 5.192046 4.733804 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047274 7.457059 2.478026 9.345288 8.832442 28 C 10.288505 10.054789 3.777563 11.645446 11.437866 29 C 9.363052 8.615401 3.758024 10.640924 9.976631 30 C 10.408462 9.852929 4.267241 11.726630 11.228113 31 C 11.747806 11.061668 5.696007 13.049146 12.424065 32 H 2.755000 3.850919 4.315681 3.987151 4.823609 33 H 4.123103 4.469312 3.602995 5.447138 5.719568 34 H 2.910732 4.164710 4.700100 4.191947 5.160252 35 H 4.557902 3.809601 4.073065 5.580083 4.970293 36 H 3.372665 2.980546 5.339610 4.158636 3.833328 37 H 4.559702 4.612161 4.325555 5.527749 5.568758 38 H 3.982592 2.870658 4.855546 5.030655 4.182789 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338936 4.593257 7.099252 3.973363 5.092387 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476814 4.611400 7.992602 5.951936 5.145320 45 H 9.243346 9.483326 2.740964 10.615400 10.832427 46 H 7.267087 6.483110 2.664671 8.519185 7.846955 47 H 11.230665 11.092515 4.655797 12.597287 12.474856 48 H 9.689676 8.684213 4.627762 10.909220 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848488 2.536773 9.743061 0.000000 25 C 2.089060 7.647817 5.229303 7.992539 0.000000 26 C 8.946706 3.031412 11.056985 1.403410 9.163926 27 C 7.965987 3.767660 9.666350 1.403456 7.754406 28 C 9.991048 4.412899 12.145604 2.424964 9.996016 29 C 9.120006 4.950957 10.888655 2.425606 8.716428 30 C 10.072124 5.213357 12.072662 2.799705 9.795294 31 C 11.306119 6.618450 13.332005 4.228497 10.879361 32 H 4.796138 4.234464 4.852517 5.688891 5.923530 33 H 3.248882 3.772379 6.102532 4.616787 3.889310 34 H 2.646590 4.486130 5.144082 5.965858 4.132301 35 H 6.302707 4.869318 5.724866 4.861533 6.450922 36 H 5.962123 5.803427 4.326556 6.374328 6.414026 37 H 6.875398 4.699025 5.950028 5.372825 7.496383 38 H 3.673156 5.579502 5.078938 5.530383 3.132635 39 H 4.561118 7.205007 3.375561 7.307942 4.113683 40 H 4.628860 8.526012 2.163880 9.961491 5.923763 41 H 5.526697 9.388179 2.146381 9.745329 5.212957 42 H 1.080777 6.913455 4.802093 8.234448 3.148975 43 H 7.577629 1.081162 9.804315 2.946043 8.441356 44 H 3.134277 8.478483 5.777518 8.573158 1.081169 45 H 9.129575 2.740625 11.320890 2.164255 9.571486 46 H 7.305465 4.027148 8.744223 2.147713 6.984333 47 H 10.875718 5.078811 13.146374 3.409895 10.940120 48 H 9.419664 5.892389 11.023344 3.410797 8.786218 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132638 8.076684 7.510989 8.385687 33 H 5.721011 4.889197 6.811792 6.127439 6.989172 34 H 7.010732 6.408443 8.228718 7.720468 8.544528 35 H 6.183973 4.658835 7.121701 5.839247 6.976743 36 H 7.659733 6.338600 8.713612 7.572294 8.678395 37 H 6.511571 5.577262 7.608507 6.821626 7.746692 38 H 6.870225 5.151929 7.714893 6.226449 7.437766 39 H 8.702328 6.877806 9.573000 7.942247 9.238212 40 H 11.146305 10.185166 12.371088 11.508804 12.540429 41 H 11.132325 9.362307 12.046870 10.424759 11.728066 42 H 9.267907 8.513014 10.394503 9.725240 10.605100 43 H 2.929417 4.310467 4.261211 5.311813 5.293563 44 H 9.747158 8.184572 10.470866 9.027806 10.143968 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303180 3.305284 0.000000 34 H 9.906921 2.580053 1.778741 0.000000 35 H 8.216302 3.061734 4.281749 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523082 1.775829 37 H 9.053024 2.485091 4.904461 4.855809 1.774381 38 H 8.601981 4.033102 2.562089 3.473268 3.482402 39 H 10.377900 4.302691 4.507414 4.623818 3.485582 40 H 13.889905 4.520846 6.126348 4.664962 6.461761 41 H 12.858351 5.800978 6.571343 6.164227 5.526220 42 H 11.887108 4.723774 3.643595 2.545262 6.708989 43 H 6.627845 5.173382 4.588809 5.251778 5.931968 44 H 11.133456 6.856814 4.778916 5.183879 7.047005 45 H 4.583456 6.843935 5.938129 7.036824 6.643040 46 H 4.598775 5.559552 4.387142 5.894357 3.816421 47 H 2.672886 8.958303 7.709248 9.076298 8.137518 48 H 2.673323 8.039374 6.611441 8.245424 6.065176 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662397 2.400293 0.000000 40 H 4.973879 6.189574 6.007239 4.954067 0.000000 41 H 4.497762 6.267661 4.736815 2.502194 4.302630 42 H 6.196091 7.014372 4.497941 5.229187 4.223844 43 H 6.849704 5.676356 6.556616 8.259972 9.370423 44 H 7.089798 8.242461 3.651737 4.471459 6.714685 45 H 7.968621 6.711995 7.407892 9.222119 11.204175 46 H 5.511486 4.978160 4.227634 5.849157 9.409792 47 H 9.698655 8.516808 8.751723 10.635867 13.286642 48 H 7.819861 7.242115 6.308626 7.905737 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431056 7.577740 0.000000 44 H 5.418937 4.165960 9.274576 0.000000 45 H 11.589066 9.330003 2.284384 10.237054 0.000000 46 H 8.332395 7.915391 4.775612 7.386081 4.298246 47 H 13.104345 11.234558 4.719096 11.424070 2.460391 48 H 10.350175 10.114436 6.331449 8.976850 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217746828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674874024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2443 930. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 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 0.000001000 -0.000001478 -0.000001196 2 9 0.000000685 -0.000000952 0.000000818 3 9 -0.000000470 0.000000922 0.000002186 4 8 -0.000000351 0.000000628 0.000000608 5 7 0.000000532 -0.000000448 0.000001851 6 7 0.000000124 -0.000000120 -0.000001186 7 7 -0.000000196 0.000000236 0.000002354 8 7 0.000000223 -0.000000321 0.000003392 9 7 -0.000000661 0.000000824 -0.000002706 10 6 -0.000000051 0.000000106 0.000000382 11 6 0.000000089 -0.000000144 -0.000000577 12 6 0.000000402 -0.000000609 0.000001049 13 6 -0.000000178 0.000000299 0.000000937 14 6 -0.000000360 0.000000505 -0.000001136 15 6 0.000000301 -0.000000562 -0.000000856 16 6 0.000000110 -0.000000232 0.000001078 17 6 -0.000000656 0.000001019 0.000001183 18 6 0.000000415 -0.000000718 -0.000001535 19 6 0.000000150 -0.000000038 0.000001548 20 6 -0.000000798 0.000001273 0.000001608 21 6 0.000000482 -0.000000659 0.000002614 22 6 0.000000904 -0.000001387 -0.000001651 23 6 -0.000000568 0.000000704 0.000001699 24 6 0.000000156 -0.000000339 -0.000001753 25 6 0.000000003 0.000000220 0.000003082 26 6 0.000000454 -0.000000754 -0.000002276 27 6 -0.000000244 0.000000370 -0.000001598 28 6 0.000000234 -0.000000503 -0.000002418 29 6 -0.000000640 0.000000684 -0.000001838 30 6 -0.000000282 0.000000276 -0.000002277 31 6 -0.000000353 0.000000604 -0.000002541 32 1 0.000000387 -0.000000600 -0.000000515 33 1 0.000000480 -0.000000695 0.000000743 34 1 0.000000783 -0.000001088 0.000000908 35 1 -0.000000653 0.000000905 -0.000001126 36 1 -0.000000525 0.000000763 -0.000000789 37 1 -0.000000261 0.000000314 -0.000001782 38 1 -0.000000520 0.000000728 0.000001054 39 1 -0.000000963 0.000001449 0.000001063 40 1 0.000000317 -0.000000449 0.000001584 41 1 -0.000001180 0.000001834 0.000001824 42 1 0.000000911 -0.000001226 0.000002594 43 1 0.000001185 -0.000001903 -0.000001801 44 1 -0.000000382 0.000000695 0.000003558 45 1 0.000000881 -0.000001319 -0.000002503 46 1 -0.000000503 0.000000719 -0.000001165 47 1 0.000000483 -0.000000809 -0.000002890 48 1 -0.000000895 0.000001276 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000031 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 88 DE= 1.18D-11 DEPred=-3.14D-11 R=-3.77D-01 Trust test=-3.77D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00245 0.00350 0.00369 0.00604 Eigenvalues --- 0.00729 0.01016 0.01286 0.01457 0.01518 Eigenvalues --- 0.01816 0.01904 0.01931 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02243 0.02249 0.02260 0.02271 0.02401 Eigenvalues --- 0.02469 0.02488 0.02513 0.02788 0.04042 Eigenvalues --- 0.04865 0.05114 0.05188 0.05592 0.05641 Eigenvalues --- 0.05686 0.05779 0.06104 0.06672 0.06908 Eigenvalues --- 0.07849 0.08062 0.08473 0.09180 0.12653 Eigenvalues --- 0.14213 0.15132 0.15540 0.15957 0.15995 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16011 Eigenvalues --- 0.16054 0.16087 0.16235 0.16439 0.17169 Eigenvalues --- 0.17468 0.19738 0.20690 0.21775 0.22099 Eigenvalues --- 0.22618 0.22741 0.23168 0.23884 0.24019 Eigenvalues --- 0.24468 0.24675 0.24919 0.24973 0.25010 Eigenvalues --- 0.25211 0.25621 0.25877 0.26603 0.27389 Eigenvalues --- 0.28363 0.28801 0.29809 0.31400 0.32177 Eigenvalues --- 0.32735 0.33752 0.34207 0.34405 0.34449 Eigenvalues --- 0.34463 0.34606 0.34869 0.35238 0.35339 Eigenvalues --- 0.35361 0.35382 0.35461 0.35524 0.35556 Eigenvalues --- 0.35842 0.35906 0.36025 0.36047 0.36457 Eigenvalues --- 0.37114 0.41236 0.41766 0.42320 0.42817 Eigenvalues --- 0.43544 0.44826 0.44943 0.45370 0.45941 Eigenvalues --- 0.46522 0.46652 0.47138 0.47467 0.47653 Eigenvalues --- 0.49006 0.49256 0.49718 0.50039 0.52276 Eigenvalues --- 0.52707 0.53814 0.55201 0.57026 0.60832 Eigenvalues --- 0.63270 0.66877 1.26511 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-1.94926555D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58687 0.41313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002573 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 0.00000 -0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 -0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 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0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 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=-1.349811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626066 2 9 0 -3.561107 -1.002402 1.756599 3 9 0 -6.955653 -0.902760 -1.472367 4 8 0 -0.769954 0.268943 -1.209489 5 7 0 -2.130614 1.985610 0.760062 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849548 2.695014 -0.354485 8 7 0 -3.718477 3.485801 0.630256 9 7 0 8.607266 0.942461 -1.740266 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374061 0.792762 1.062282 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892606 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794983 0.471497 17 6 0 -3.418636 -0.215441 -1.772592 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964051 0.165436 20 6 0 -4.753961 -0.374370 -2.131855 21 6 0 -3.251878 2.459112 1.323194 22 6 0 2.408396 -1.239988 2.402976 23 6 0 -5.662021 -0.746225 -1.150351 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830395 3.583199 -0.386470 26 6 0 5.137019 -0.648882 1.222019 27 6 0 3.977532 -0.103070 -0.828204 28 6 0 6.339014 -0.258823 0.653336 29 6 0 5.174323 0.288165 -1.408377 30 6 0 6.362759 0.213462 -0.667791 31 6 0 7.599853 0.615108 -1.259168 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322351 1.061072 1.186848 34 1 0 -1.753682 0.384207 1.997443 35 1 0 -0.131602 -2.137473 -1.653279 36 1 0 -1.793623 -2.675194 -1.333733 37 1 0 -0.427016 -3.514978 -0.574559 38 1 0 -0.980844 1.219552 -1.284098 39 1 0 -2.686657 0.069161 -2.520300 40 1 0 -5.989028 -1.252762 0.927836 41 1 0 -5.091594 -0.214708 -3.150115 42 1 0 -3.676759 2.036315 2.222526 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896488 4.326357 -1.168950 45 1 0 5.135849 -1.027367 2.239262 46 1 0 3.050993 -0.047898 -1.389641 47 1 0 7.261729 -0.322016 1.221112 48 1 0 5.196955 0.653377 -2.430181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872963 4.588790 6.345545 2.789691 1.350728 8 N 7.093371 4.630052 5.844639 4.735676 2.188316 9 N 9.346143 12.809366 15.674216 9.416347 11.074379 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594290 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042686 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078464 6.592794 25 C 7.018097 5.114140 6.190376 3.988367 2.087228 26 C 4.704354 8.721706 12.391807 6.453446 7.744188 27 C 4.966229 8.020042 10.981301 4.777278 6.647903 28 C 6.078595 9.989119 13.478925 7.367908 8.762618 29 C 6.285156 9.380318 12.188466 5.947634 7.806763 30 C 6.760331 10.287814 13.389302 7.153468 8.792990 31 C 8.185126 11.673827 14.635988 8.377110 10.031828 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247190 3.882279 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937212 2.528889 5.178810 36 H 4.822857 3.933495 5.459605 3.119500 5.120609 37 H 3.893300 4.644337 7.088924 3.852117 5.911001 38 H 5.147893 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775822 3.076405 5.748177 4.832375 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608584 44 H 7.960992 6.115246 6.626655 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960805 8.004221 46 H 4.891118 7.384428 10.043436 3.838291 5.967029 47 H 6.783149 10.857415 14.481921 8.412192 9.682656 48 H 7.108835 9.847558 12.289217 6.102613 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692839 12.806713 0.000000 10 C 3.188370 2.945577 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368393 1.549739 13 C 4.629670 3.311498 4.123611 11.727961 1.531760 14 C 3.005466 5.364706 6.864313 10.069067 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289140 12.852686 2.570415 17 C 5.439416 3.597750 4.422982 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379810 19 C 6.830555 5.039000 4.737027 14.141381 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057985 2.199269 1.323619 12.341974 3.506263 22 C 2.314645 6.420118 7.938148 7.768881 4.752060 23 C 7.359679 5.197160 4.985776 14.380967 4.327050 24 C 2.448461 6.701737 8.668226 5.391895 5.480409 25 C 6.427163 1.323615 1.353480 11.816360 4.038949 26 C 3.734121 7.904374 9.791098 4.832196 6.778504 27 C 2.826805 6.481400 8.616011 4.833160 5.522530 28 C 4.869352 8.763185 10.732002 3.509612 7.872062 29 C 4.210900 7.499225 9.667615 3.510463 6.815525 30 C 5.062683 8.584769 10.678223 2.592191 7.890976 31 C 6.457319 9.717801 11.828584 1.163398 9.206839 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397879 2.164734 34 H 4.010814 3.298573 3.917845 11.028661 2.202753 35 H 2.762648 5.290665 7.049923 9.266141 2.817750 36 H 4.039090 5.459047 6.746864 11.019582 2.762498 37 H 3.254076 6.374640 7.829189 10.141296 3.496985 38 H 3.749034 1.948286 4.036740 9.602953 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575111 5.862130 5.262883 14.999652 4.724600 41 H 7.517907 5.176185 5.465384 13.819750 4.711254 42 H 6.393839 3.227006 2.153619 12.953668 3.906305 43 H 3.358371 7.254965 8.677316 7.739140 5.765307 44 H 7.140344 2.102550 2.149265 12.004729 4.873283 45 H 4.093164 8.329431 10.067605 5.636276 7.080756 46 H 2.450289 5.710554 7.898907 5.654725 4.728204 47 H 5.836451 9.726271 11.636731 3.489861 8.858522 48 H 4.844869 7.624304 9.842450 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670683 8.285594 6.582112 4.722028 27 C 5.198004 5.745955 6.965655 5.365469 4.114059 28 C 7.343012 7.795164 9.378954 7.654600 5.969860 29 C 6.559491 7.017129 8.230596 6.631996 5.499621 30 C 7.520443 7.949033 9.357851 7.679196 6.297676 31 C 8.893681 9.271021 10.651388 8.982498 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182832 6.978975 45 H 6.339485 6.861273 8.568467 6.881842 4.849365 46 H 4.542867 5.128327 6.104218 4.615555 3.705921 47 H 8.284968 8.708893 10.371855 8.626558 6.868451 48 H 7.024476 7.442780 8.469449 6.967850 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094500 6.831746 4.141343 4.714047 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595902 4.086200 7.275287 5.192039 4.733797 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047283 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363061 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852930 4.267242 11.726634 11.228113 31 C 11.747813 11.061669 5.696007 13.049151 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910733 4.164711 4.700106 4.191948 5.160254 35 H 4.557899 3.809597 4.073063 5.580079 4.970289 36 H 3.372662 2.980546 5.339609 4.158632 3.833327 37 H 4.559700 4.612160 4.325551 5.527747 5.568756 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593256 7.099259 3.973361 5.092387 43 H 7.563116 8.277384 2.219312 8.917084 9.545820 44 H 5.476808 4.611394 7.992610 5.951928 5.145312 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689688 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848502 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229296 7.992555 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163921 27 C 7.966031 3.767663 9.666354 1.403456 7.754456 28 C 9.991050 4.412899 12.145604 2.424964 9.996019 29 C 9.120052 4.950961 10.888659 2.425607 8.716482 30 C 10.072151 5.213359 12.072664 2.799705 9.795324 31 C 11.306150 6.618452 13.332006 4.228497 10.879396 32 H 4.796136 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772377 6.102532 4.616801 3.889311 34 H 2.646589 4.486130 5.144084 5.965869 4.132300 35 H 6.302706 4.869320 5.724862 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875396 4.699027 5.950026 5.372817 7.496382 38 H 3.673157 5.579498 5.078936 5.530390 3.132636 39 H 4.561117 7.205004 3.375561 7.307941 4.113680 40 H 4.628855 8.526015 2.163879 9.961495 5.923756 41 H 5.526695 9.388177 2.146381 9.745328 5.212951 42 H 1.080777 6.913454 4.802092 8.234461 3.148975 43 H 7.577628 1.081162 9.804315 2.946045 8.441355 44 H 3.134277 8.478481 5.777509 8.573175 1.081169 45 H 9.129550 2.740621 11.320888 2.164256 9.571460 46 H 7.305529 4.027152 8.744229 2.147713 6.984408 47 H 10.875708 5.078810 13.146372 3.409895 10.940110 48 H 9.419729 5.892393 11.023349 3.410798 8.786294 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721005 4.889238 6.811794 6.127479 6.989194 34 H 7.010729 6.408473 8.228720 7.720498 8.544545 35 H 6.183980 4.658812 7.121704 5.839224 6.976734 36 H 7.659740 6.338581 8.713614 7.572275 8.678387 37 H 6.511581 5.577230 7.608510 6.821594 7.746677 38 H 6.870220 5.151957 7.714892 6.226476 7.437779 39 H 8.702324 6.877809 9.572997 7.942250 9.238211 40 H 11.146306 10.185175 12.371091 11.508812 12.540434 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267901 8.513054 10.394505 9.725284 10.605124 43 H 2.929414 4.310474 4.261211 5.311820 5.293567 44 H 9.747152 8.184625 10.470869 9.027863 10.144000 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305283 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623819 3.485579 40 H 13.889911 4.520847 6.126349 4.664964 6.461757 41 H 12.858348 5.800980 6.571343 6.164229 5.526216 42 H 11.887137 4.723770 3.643595 2.545261 6.708987 43 H 6.627849 5.173382 4.588806 5.251777 5.931970 44 H 11.133494 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938106 7.036807 6.643060 46 H 4.598775 5.559546 4.387204 5.894401 3.816378 47 H 2.672886 8.958306 7.709240 9.076292 8.137527 48 H 2.673323 8.039369 6.611494 8.245463 6.065142 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973875 6.189571 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556613 8.259968 9.370426 44 H 7.089795 8.242459 3.651738 4.471454 6.714677 45 H 7.968639 6.712023 7.407877 9.222115 11.204174 46 H 5.511454 4.978108 4.227680 5.849164 9.409803 47 H 9.698664 8.516821 8.751715 10.635862 13.286642 48 H 7.819832 7.242070 6.308665 7.905743 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431054 7.577739 0.000000 44 H 5.418928 4.165960 9.274575 0.000000 45 H 11.589063 9.329978 2.284373 10.237026 0.000000 46 H 8.332396 7.915450 4.775620 7.386159 4.298246 47 H 13.104340 11.234549 4.719093 11.424060 2.460390 48 H 10.350175 10.114495 6.331457 8.976932 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215889568 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673016660 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2838 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001000 -0.000001501 -0.000001186 2 9 0.000000658 -0.000000945 0.000000810 3 9 -0.000000589 0.000000912 0.000002149 4 8 -0.000000460 0.000000694 0.000000499 5 7 0.000000269 -0.000000311 0.000001893 6 7 0.000000045 -0.000000189 -0.000001181 7 7 -0.000000145 0.000000149 0.000002363 8 7 0.000000201 -0.000000274 0.000003472 9 7 -0.000000623 0.000000845 -0.000002716 10 6 -0.000000078 0.000000074 0.000000458 11 6 0.000000095 -0.000000171 -0.000000540 12 6 0.000000409 -0.000000553 0.000001011 13 6 -0.000000223 0.000000275 0.000000896 14 6 -0.000000370 0.000000504 -0.000001095 15 6 0.000000363 -0.000000531 -0.000000961 16 6 0.000000229 -0.000000201 0.000000998 17 6 -0.000000598 0.000001021 0.000001292 18 6 0.000000383 -0.000000669 -0.000001516 19 6 0.000000079 -0.000000033 0.000001513 20 6 -0.000000784 0.000001263 0.000001591 21 6 0.000000680 -0.000000847 0.000002661 22 6 0.000000887 -0.000001412 -0.000001554 23 6 -0.000000445 0.000000709 0.000001784 24 6 0.000000200 -0.000000348 -0.000001794 25 6 0.000000048 0.000000231 0.000002990 26 6 0.000000537 -0.000000776 -0.000002280 27 6 -0.000000268 0.000000425 -0.000001602 28 6 0.000000260 -0.000000432 -0.000002670 29 6 -0.000000398 0.000000707 -0.000001710 30 6 -0.000000185 0.000000286 -0.000002292 31 6 -0.000000658 0.000000514 -0.000002417 32 1 0.000000398 -0.000000592 -0.000000525 33 1 0.000000465 -0.000000686 0.000000746 34 1 0.000000787 -0.000001100 0.000000893 35 1 -0.000000652 0.000000912 -0.000001122 36 1 -0.000000526 0.000000760 -0.000000796 37 1 -0.000000257 0.000000309 -0.000001791 38 1 -0.000000453 0.000000697 0.000001068 39 1 -0.000000961 0.000001438 0.000001080 40 1 0.000000336 -0.000000446 0.000001593 41 1 -0.000001194 0.000001830 0.000001826 42 1 0.000000885 -0.000001188 0.000002544 43 1 0.000001225 -0.000001883 -0.000001821 44 1 -0.000000391 0.000000715 0.000003544 45 1 0.000000841 -0.000001365 -0.000002491 46 1 -0.000000537 0.000000729 -0.000001156 47 1 0.000000440 -0.000000826 -0.000002910 48 1 -0.000000923 0.000001276 -0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003544 RMS 0.000001210 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 0.000000029 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 89 DE= -3.91D-11 DEPred=-1.35D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00168 0.00263 0.00344 0.00378 0.00600 Eigenvalues --- 0.00733 0.01013 0.01253 0.01452 0.01519 Eigenvalues --- 0.01817 0.01902 0.01928 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02249 0.02260 0.02271 0.02400 Eigenvalues --- 0.02463 0.02491 0.02513 0.02787 0.04041 Eigenvalues --- 0.04865 0.05117 0.05186 0.05574 0.05641 Eigenvalues --- 0.05686 0.05778 0.06083 0.06661 0.06919 Eigenvalues --- 0.07830 0.08048 0.08468 0.09180 0.12645 Eigenvalues --- 0.14101 0.15107 0.15529 0.15954 0.15993 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16010 Eigenvalues --- 0.16055 0.16084 0.16226 0.16441 0.17171 Eigenvalues --- 0.17433 0.19750 0.20698 0.21684 0.22100 Eigenvalues --- 0.22599 0.22738 0.23172 0.23874 0.24001 Eigenvalues --- 0.24460 0.24679 0.24924 0.24972 0.25010 Eigenvalues --- 0.25208 0.25616 0.25872 0.26594 0.27386 Eigenvalues --- 0.28372 0.28784 0.29796 0.31399 0.32117 Eigenvalues --- 0.32727 0.33683 0.34198 0.34383 0.34442 Eigenvalues --- 0.34454 0.34603 0.34869 0.35207 0.35339 Eigenvalues --- 0.35362 0.35378 0.35459 0.35519 0.35555 Eigenvalues --- 0.35835 0.35904 0.36007 0.36032 0.36433 Eigenvalues --- 0.37099 0.41090 0.41691 0.42323 0.42804 Eigenvalues --- 0.43616 0.44773 0.44915 0.45362 0.45925 Eigenvalues --- 0.46522 0.46591 0.47117 0.47470 0.47618 Eigenvalues --- 0.49003 0.49269 0.49690 0.50067 0.52283 Eigenvalues --- 0.52704 0.53795 0.55193 0.57042 0.60802 Eigenvalues --- 0.63231 0.66840 1.26456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.02716882D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67586165D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000025 0.000004 NO Predicted change in Energy=-5.417620D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641759 2.626067 2 9 0 -3.561105 -1.002390 1.756605 3 9 0 -6.955657 -0.902760 -1.472354 4 8 0 -0.769955 0.268930 -1.209497 5 7 0 -2.130605 1.985612 0.760047 6 7 0 1.554258 -1.071638 0.258289 7 7 0 -1.849539 2.695009 -0.354504 8 7 0 -3.718463 3.485808 0.630236 9 7 0 8.607258 0.942488 -1.740255 10 6 0 -1.496285 -0.218689 -0.105508 11 6 0 -0.874467 -1.586283 0.302048 12 6 0 -1.374055 0.792764 1.062273 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802692 -2.538980 -0.892597 15 6 0 0.487233 -1.411450 0.912909 16 6 0 -3.933903 -0.794978 0.471502 17 6 0 -3.418638 -0.215452 -1.772591 18 6 0 2.653125 -0.967874 1.079332 19 6 0 -5.274816 -0.964044 0.165446 20 6 0 -4.753965 -0.374380 -2.131850 21 6 0 -3.251866 2.459121 1.323179 22 6 0 2.408397 -1.239997 2.402976 23 6 0 -5.662024 -0.746226 -1.150342 24 6 0 3.939740 -0.572673 0.493818 25 6 0 -2.830383 3.583198 -0.386492 26 6 0 5.137022 -0.648920 1.222007 27 6 0 3.977522 -0.103026 -0.828186 28 6 0 6.339016 -0.258854 0.653326 29 6 0 5.174312 0.288217 -1.408357 30 6 0 6.362754 0.213476 -0.667784 31 6 0 7.599846 0.615130 -1.259159 32 1 0 -1.534435 -2.011543 1.065261 33 1 0 -0.322344 1.061071 1.186835 34 1 0 -1.753675 0.384215 1.997437 35 1 0 -0.131605 -2.137489 -1.653272 36 1 0 -1.793628 -2.675204 -1.333724 37 1 0 -0.427023 -3.514988 -0.574545 38 1 0 -0.980841 1.219539 -1.284111 39 1 0 -2.686660 0.069143 -2.520303 40 1 0 -5.989028 -1.252748 0.927850 41 1 0 -5.091600 -0.214724 -3.150110 42 1 0 -3.676747 2.036331 2.222514 43 1 0 3.091391 -1.216002 3.240744 44 1 0 -2.896474 4.326352 -1.168976 45 1 0 5.135857 -1.027443 2.239237 46 1 0 3.050979 -0.047825 -1.389613 47 1 0 7.261736 -0.322078 1.221091 48 1 0 5.196938 0.653464 -2.430149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549465 4.266677 6.301180 0.000000 5 N 4.998521 3.459424 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814225 7 N 5.872973 4.588790 6.345547 2.789691 1.350728 8 N 7.093380 4.630052 5.844642 4.735676 2.188316 9 N 9.346142 12.809357 15.674216 9.416342 11.074355 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594299 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121677 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231273 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251123 9.942033 4.299523 5.631083 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881802 3.502219 5.730211 4.167885 1.341102 22 C 1.712962 6.009093 10.139892 5.042692 5.805714 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618527 11.076301 5.078464 6.592783 25 C 7.018106 5.114140 6.190380 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453452 7.744197 27 C 4.966227 8.020031 10.981299 4.777267 6.647865 28 C 6.078595 9.989117 13.478926 7.367912 8.762620 29 C 6.285155 9.380307 12.188464 5.947623 7.806724 30 C 6.760329 10.287807 13.389301 7.153465 8.792970 31 C 8.185124 11.673818 14.635987 8.377105 10.031805 32 H 2.798064 2.367222 6.087573 3.310515 4.052879 33 H 3.247201 3.882278 7.411394 2.563250 2.075267 34 H 3.287766 2.290737 6.384072 3.356400 2.058564 35 H 4.398897 4.967613 6.937216 2.528888 5.178810 36 H 4.822854 3.933500 5.459608 3.119498 5.120610 37 H 3.893293 4.644339 7.088925 3.852116 5.911001 38 H 5.147901 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494972 4.501902 2.330641 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343929 5.199874 2.600570 4.761987 5.375714 42 H 5.775830 3.076405 5.748179 4.832375 2.128835 43 H 2.450050 6.819384 11.102009 6.076155 6.608588 44 H 7.961001 6.115247 6.626659 4.581091 3.128377 45 H 4.437415 8.710379 12.648959 6.960816 8.004247 46 H 4.891116 7.384412 10.043431 3.838269 5.966969 47 H 6.783150 10.857416 14.481923 8.412200 9.682668 48 H 7.108833 9.847542 12.289214 6.102595 8.102152 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979273 2.255649 0.000000 9 N 7.602348 10.692813 12.806682 0.000000 10 C 3.188367 2.945577 4.382088 10.300597 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563342 2.419065 3.596580 10.368374 1.549739 13 C 4.629668 3.311500 4.123612 11.727956 1.531760 14 C 3.005469 5.364706 6.864314 10.069077 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528675 16 C 5.499265 4.148116 4.289142 12.852680 2.570415 17 C 5.439415 3.597753 4.422985 12.081558 2.544528 18 C 1.375640 5.978844 7.786790 6.859392 4.379808 19 C 6.830553 5.039002 4.737029 14.141377 3.860864 20 C 6.781786 4.584299 4.858234 13.431671 3.839634 21 C 6.057977 2.199269 1.323620 12.341946 3.506263 22 C 2.314645 6.420123 7.938151 7.768879 4.752063 23 C 7.359678 5.197162 4.985780 14.380965 4.327050 24 C 2.448461 6.701726 8.668214 5.391894 5.480406 25 C 6.427155 1.323615 1.353480 11.816330 4.038950 26 C 3.734119 7.904384 9.791108 4.832195 6.778507 27 C 2.826808 6.481358 8.615968 4.833159 5.522517 28 C 4.869351 8.763188 10.732004 3.509612 7.872063 29 C 4.210903 7.499182 9.667569 3.510463 6.815513 30 C 5.062683 8.584749 10.678200 2.592190 7.890970 31 C 6.457319 9.717777 11.828556 1.163398 9.206832 32 H 3.327860 4.926119 5.931281 10.929371 2.141607 33 H 2.988693 2.716211 4.209842 9.397856 2.164734 34 H 4.010806 3.298573 3.917845 11.028642 2.202753 35 H 2.762651 5.290664 7.049924 9.266151 2.817750 36 H 4.039093 5.459046 6.746866 11.019591 2.762498 37 H 3.254081 6.374640 7.829190 10.141312 3.496985 38 H 3.749029 1.948285 4.036740 9.602941 1.929583 39 H 5.196859 3.505229 4.760684 11.354461 2.707596 40 H 7.575109 5.862131 5.262885 14.999647 4.724600 41 H 7.517907 5.176188 5.465388 13.819752 4.711254 42 H 6.393831 3.227006 2.153618 12.953641 3.906305 43 H 3.358371 7.254971 8.677320 7.739135 5.765310 44 H 7.140336 2.102550 2.149266 12.004697 4.873283 45 H 4.093159 8.329459 10.067636 5.636276 7.080763 46 H 2.450296 5.710487 7.898841 5.654724 4.728184 47 H 5.836448 9.726286 11.636746 3.489861 8.858526 48 H 4.844873 7.624241 9.842383 3.491385 7.138896 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664765 4.395260 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827529 20 C 4.737412 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400159 5.990754 5.397268 22 C 3.912928 4.498504 6.152174 4.781135 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520191 24 C 4.923491 5.515793 6.979306 5.317816 3.577567 25 C 5.569849 3.465015 4.005101 6.469060 6.135269 26 C 6.153290 6.670689 8.285596 6.582104 4.722026 27 C 5.198007 5.745924 6.965647 5.365488 4.114061 28 C 7.343010 7.795165 9.378955 7.654596 5.969859 29 C 6.559494 7.017099 8.230589 6.632015 5.499622 30 C 7.520444 7.949018 9.357847 7.679204 6.297676 31 C 8.893682 9.271003 10.651384 8.982507 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616068 34 H 2.744123 1.088832 2.862892 4.219210 3.069574 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740340 3.883479 2.130570 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708384 6.236793 5.562463 43 H 4.949856 5.359206 7.150854 5.830838 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339479 6.861293 8.568471 6.881823 4.849361 46 H 4.542873 5.128280 6.104205 4.615589 3.705924 47 H 8.284965 8.708902 10.371858 8.626548 6.868449 48 H 7.024481 7.442739 8.469438 6.967879 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094502 6.831740 4.141344 4.714049 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707784 1.467784 9.228707 9.083719 25 C 4.595904 4.086203 7.275283 5.192042 4.733801 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047275 7.457059 2.478026 9.345288 8.832442 28 C 10.288506 10.054789 3.777563 11.645446 11.437866 29 C 9.363053 8.615401 3.758024 10.640925 9.976631 30 C 10.408463 9.852929 4.267241 11.726631 11.228113 31 C 11.747807 11.061667 5.696007 13.049146 12.424065 32 H 2.755001 3.850919 4.315681 3.987151 4.823609 33 H 4.123103 4.469312 3.602997 5.447138 5.719568 34 H 2.910733 4.164711 4.700101 4.191948 5.160254 35 H 4.557902 3.809600 4.073064 5.580083 4.970292 36 H 3.372665 2.980545 5.339609 4.158636 3.833327 37 H 4.559702 4.612160 4.325553 5.527748 5.568756 38 H 3.982591 2.870657 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593257 7.099253 3.973362 5.092388 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476809 4.611397 7.992606 5.951930 5.145316 45 H 9.243347 9.483326 2.740964 10.615401 10.832427 46 H 7.267088 6.483110 2.664671 8.519186 7.846955 47 H 11.230665 11.092515 4.655797 12.597287 12.474856 48 H 9.689676 8.684213 4.627762 10.909220 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848491 2.536773 9.743061 0.000000 25 C 2.089060 7.647820 5.229299 7.992544 0.000000 26 C 8.946709 3.031412 11.056985 1.403410 9.163931 27 C 7.965991 3.767661 9.666351 1.403456 7.754411 28 C 9.991052 4.412899 12.145604 2.424964 9.996022 29 C 9.120010 4.950958 10.888655 2.425606 8.716435 30 C 10.072129 5.213357 12.072662 2.799705 9.795301 31 C 11.306124 6.618450 13.332004 4.228496 10.879368 32 H 4.796137 4.234464 4.852517 5.688891 5.923529 33 H 3.248882 3.772381 6.102533 4.616790 3.889311 34 H 2.646589 4.486130 5.144084 5.965859 4.132300 35 H 6.302707 4.869318 5.724866 4.861532 6.450921 36 H 5.962121 5.803427 4.326555 6.374327 6.414024 37 H 6.875396 4.699024 5.950027 5.372823 7.496382 38 H 3.673156 5.579504 5.078937 5.530386 3.132635 39 H 4.561119 7.205007 3.375561 7.307942 4.113683 40 H 4.628856 8.526013 2.163880 9.961491 5.923758 41 H 5.526698 9.388179 2.146381 9.745329 5.212955 42 H 1.080777 6.913455 4.802093 8.234450 3.148975 43 H 7.577631 1.081162 9.804316 2.946043 8.441360 44 H 3.134277 8.478486 5.777513 8.573164 1.081169 45 H 9.129577 2.740625 11.320890 2.164255 9.571490 46 H 7.305469 4.027148 8.744223 2.147713 6.984339 47 H 10.875721 5.078811 13.146375 3.409895 10.940126 48 H 9.419669 5.892390 11.023344 3.410797 8.786225 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810995 6.132637 8.076684 7.510989 8.385687 33 H 5.721013 4.889200 6.811795 6.127442 6.989175 34 H 7.010733 6.408445 8.228719 7.720469 8.544529 35 H 6.183972 4.658833 7.121699 5.839245 6.976741 36 H 7.659732 6.338599 8.713610 7.572292 8.678393 37 H 6.511570 5.577260 7.608505 6.821624 7.746690 38 H 6.870227 5.151932 7.714896 6.226452 7.437769 39 H 8.702328 6.877806 9.573000 7.942247 9.238212 40 H 11.146306 10.185167 12.371089 11.508805 12.540430 41 H 11.132325 9.362306 12.046869 10.424759 11.728066 42 H 9.267908 8.513017 10.394505 9.725244 10.605103 43 H 2.929417 4.310468 4.261212 5.311814 5.293563 44 H 9.747164 8.184579 10.470873 9.027814 10.143976 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303183 3.305284 0.000000 34 H 9.906922 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281749 4.724170 0.000000 36 H 9.953352 2.502550 4.741060 4.523082 1.775829 37 H 9.053021 2.485090 4.904461 4.855809 1.774381 38 H 8.601984 4.033102 2.562089 3.473269 3.482402 39 H 10.377900 4.302691 4.507414 4.623819 3.485580 40 H 13.889906 4.520846 6.126348 4.664963 6.461761 41 H 12.858350 5.800978 6.571343 6.164229 5.526219 42 H 11.887112 4.723772 3.643595 2.545261 6.708988 43 H 6.627845 5.173382 4.588812 5.251778 5.931968 44 H 11.133465 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843936 5.938131 7.036824 6.643040 46 H 4.598774 5.559552 4.387145 5.894359 3.816419 47 H 2.672886 8.958303 7.709250 9.076299 8.137516 48 H 2.673323 8.039374 6.611444 8.245425 6.065173 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120404 4.662395 2.400292 0.000000 40 H 4.973880 6.189574 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736814 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229189 4.223842 43 H 6.849704 5.676355 6.556619 8.259972 9.370424 44 H 7.089795 8.242460 3.651738 4.471458 6.714679 45 H 7.968621 6.711995 7.407894 9.222119 11.204176 46 H 5.511484 4.978157 4.227637 5.849157 9.409792 47 H 9.698654 8.516807 8.751725 10.635867 13.286643 48 H 7.819859 7.242113 6.308629 7.905737 11.833666 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431056 7.577741 0.000000 44 H 5.418934 4.165960 9.274580 0.000000 45 H 11.589066 9.330004 2.284384 10.237059 0.000000 46 H 8.332394 7.915394 4.775613 7.386088 4.298246 47 H 13.104344 11.234561 4.719096 11.424078 2.460391 48 H 10.350175 10.114440 6.331450 8.976859 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218211596 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675338669 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2507 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001002 -0.000001500 -0.000001174 2 9 0.000000695 -0.000000965 0.000000881 3 9 -0.000000463 0.000000925 0.000002181 4 8 -0.000000382 0.000000617 0.000000552 5 7 0.000000425 -0.000000515 0.000002004 6 7 0.000000083 -0.000000168 -0.000001162 7 7 -0.000000057 0.000000307 0.000002146 8 7 0.000000402 -0.000000412 0.000003417 9 7 -0.000000695 0.000000810 -0.000002686 10 6 -0.000000016 0.000000089 0.000000402 11 6 0.000000109 -0.000000161 -0.000000579 12 6 0.000000465 -0.000000713 0.000000997 13 6 -0.000000098 0.000000329 0.000000967 14 6 -0.000000359 0.000000511 -0.000001100 15 6 0.000000342 -0.000000529 -0.000000942 16 6 0.000000091 -0.000000230 0.000001088 17 6 -0.000000715 0.000001031 0.000001093 18 6 0.000000464 -0.000000671 -0.000001528 19 6 0.000000039 -0.000000035 0.000001455 20 6 -0.000000813 0.000001257 0.000001632 21 6 0.000000337 -0.000000483 0.000002562 22 6 0.000000886 -0.000001394 -0.000001627 23 6 -0.000000510 0.000000705 0.000001745 24 6 0.000000193 -0.000000351 -0.000001759 25 6 -0.000000172 0.000000247 0.000003163 26 6 0.000000382 -0.000000772 -0.000002292 27 6 -0.000000305 0.000000359 -0.000001509 28 6 0.000000213 -0.000000516 -0.000002386 29 6 -0.000000658 0.000000684 -0.000001864 30 6 -0.000000285 0.000000260 -0.000002259 31 6 -0.000000209 0.000000663 -0.000002621 32 1 0.000000363 -0.000000593 -0.000000499 33 1 0.000000508 -0.000000672 0.000000740 34 1 0.000000761 -0.000001102 0.000000930 35 1 -0.000000653 0.000000913 -0.000001121 36 1 -0.000000541 0.000000757 -0.000000801 37 1 -0.000000261 0.000000315 -0.000001789 38 1 -0.000000518 0.000000754 0.000001084 39 1 -0.000000948 0.000001455 0.000001068 40 1 0.000000348 -0.000000446 0.000001589 41 1 -0.000001173 0.000001833 0.000001845 42 1 0.000000916 -0.000001244 0.000002572 43 1 0.000001202 -0.000001889 -0.000001818 44 1 -0.000000363 0.000000665 0.000003578 45 1 0.000000867 -0.000001317 -0.000002501 46 1 -0.000000508 0.000000712 -0.000001174 47 1 0.000000502 -0.000000795 -0.000002888 48 1 -0.000000888 0.000001274 -0.000001611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001209 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 0.000000040 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 90 DE= -8.19D-12 DEPred=-5.42D-12 R= 1.51D+00 Trust test= 1.51D+00 RLast= 7.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00245 0.00351 0.00370 0.00603 Eigenvalues --- 0.00729 0.01015 0.01287 0.01461 0.01519 Eigenvalues --- 0.01815 0.01904 0.01930 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02249 0.02260 0.02271 0.02402 Eigenvalues --- 0.02475 0.02488 0.02514 0.02788 0.04043 Eigenvalues --- 0.04866 0.05113 0.05192 0.05594 0.05640 Eigenvalues --- 0.05686 0.05781 0.06107 0.06672 0.06908 Eigenvalues --- 0.07850 0.08058 0.08474 0.09182 0.12637 Eigenvalues --- 0.14206 0.15117 0.15521 0.15957 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16007 0.16013 Eigenvalues --- 0.16052 0.16085 0.16229 0.16439 0.17165 Eigenvalues --- 0.17474 0.19734 0.20688 0.21767 0.22095 Eigenvalues --- 0.22618 0.22742 0.23166 0.23880 0.24024 Eigenvalues --- 0.24465 0.24671 0.24921 0.24973 0.25010 Eigenvalues --- 0.25206 0.25618 0.25876 0.26615 0.27386 Eigenvalues --- 0.28375 0.28792 0.29808 0.31398 0.32163 Eigenvalues --- 0.32736 0.33743 0.34205 0.34406 0.34448 Eigenvalues --- 0.34464 0.34605 0.34868 0.35241 0.35339 Eigenvalues --- 0.35359 0.35379 0.35461 0.35527 0.35556 Eigenvalues --- 0.35841 0.35904 0.36028 0.36046 0.36466 Eigenvalues --- 0.37096 0.41215 0.41816 0.42322 0.42818 Eigenvalues --- 0.43503 0.44836 0.44918 0.45362 0.45898 Eigenvalues --- 0.46521 0.46632 0.47097 0.47468 0.47641 Eigenvalues --- 0.49012 0.49265 0.49738 0.49982 0.52298 Eigenvalues --- 0.52680 0.53799 0.55195 0.57046 0.60838 Eigenvalues --- 0.63251 0.66886 1.26537 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.58734879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55666956D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005728 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12581 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34439 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84477 0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17422 0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00001 0.00001 1.23886 D40 -0.84210 0.00000 0.00000 0.00001 0.00001 -0.84209 D41 -2.95201 0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89498 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 -0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88130 -0.00000 0.00000 -0.00003 -0.00003 1.88127 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24756 D65 -2.23666 -0.00000 0.00000 -0.00003 -0.00003 -2.23668 D66 0.91769 -0.00000 0.00000 -0.00002 -0.00002 0.91767 D67 -0.15295 -0.00000 0.00000 -0.00003 -0.00003 -0.15297 D68 3.00140 -0.00000 0.00000 -0.00002 -0.00002 3.00138 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96451 -0.00000 0.00000 -0.00007 -0.00007 -2.96458 D90 0.17934 -0.00000 0.00000 -0.00007 -0.00007 0.17927 D91 0.19236 -0.00000 0.00000 -0.00007 -0.00007 0.19229 D92 -2.94698 -0.00000 0.00000 -0.00007 -0.00007 -2.94705 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000057 0.000004 NO Predicted change in Energy=-2.185796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641727 2.626065 2 9 0 -3.561112 -1.002410 1.756592 3 9 0 -6.955644 -0.902765 -1.472389 4 8 0 -0.769951 0.268966 -1.209474 5 7 0 -2.130630 1.985609 0.760086 6 7 0 1.554266 -1.071634 0.258284 7 7 0 -1.849567 2.695024 -0.354454 8 7 0 -3.718511 3.485781 0.630283 9 7 0 8.607281 0.942412 -1.740284 10 6 0 -1.496286 -0.218674 -0.105498 11 6 0 -0.874461 -1.586270 0.302041 12 6 0 -1.374069 0.792764 1.062298 13 6 0 -2.971536 -0.418615 -0.465979 14 6 0 -0.802681 -2.538951 -0.892616 15 6 0 0.487238 -1.411436 0.912904 16 6 0 -3.933904 -0.794985 0.471489 17 6 0 -3.418629 -0.215427 -1.772594 18 6 0 2.653130 -0.967861 1.079329 19 6 0 -5.274813 -0.964057 0.165421 20 6 0 -4.753952 -0.374361 -2.131864 21 6 0 -3.251904 2.459092 1.323215 22 6 0 2.408396 -1.239968 2.402976 23 6 0 -5.662015 -0.746225 -1.150366 24 6 0 3.939748 -0.572673 0.493812 25 6 0 -2.830425 3.583198 -0.386438 26 6 0 5.137018 -0.648838 1.222032 27 6 0 3.977547 -0.103125 -0.828226 28 6 0 6.339015 -0.258791 0.653345 29 6 0 5.174340 0.288098 -1.408404 30 6 0 6.362770 0.213437 -0.667802 31 6 0 7.599866 0.615071 -1.259182 32 1 0 -1.534427 -2.011543 1.065248 33 1 0 -0.322360 1.061079 1.186865 34 1 0 -1.753686 0.384199 1.997456 35 1 0 -0.131596 -2.137447 -1.653287 36 1 0 -1.793615 -2.675177 -1.333744 37 1 0 -0.427005 -3.514961 -0.574577 38 1 0 -0.980850 1.219574 -1.284080 39 1 0 -2.686648 0.069182 -2.520298 40 1 0 -5.989029 -1.252776 0.927816 41 1 0 -5.091581 -0.214694 -3.150124 42 1 0 -3.676784 2.036282 2.222541 43 1 0 3.091387 -1.215972 3.240746 44 1 0 -2.896523 4.326361 -1.168912 45 1 0 5.135841 -1.027278 2.239292 46 1 0 3.051014 -0.047986 -1.389675 47 1 0 7.261724 -0.321950 1.221134 48 1 0 5.196980 0.653267 -2.430223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549445 4.266676 6.301180 0.000000 5 N 4.998494 3.459416 6.050405 2.945756 0.000000 6 N 2.562240 5.330742 8.685753 3.058350 4.814249 7 N 5.872947 4.588782 6.345540 2.789694 1.350728 8 N 7.093354 4.630033 5.844621 4.735674 2.188317 9 N 9.346145 12.809382 15.674217 9.416356 11.074423 10 C 3.816982 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813933 12 C 3.594274 2.913392 6.360301 2.408375 1.444506 13 C 4.996787 2.372391 4.137678 2.423330 2.826774 14 C 3.952539 4.121675 6.393137 2.825928 4.996651 15 C 1.749683 4.155508 7.832296 2.984756 4.291445 16 C 5.232138 1.354064 3.594606 3.737409 3.326678 17 C 6.231265 3.618674 3.615665 2.750861 3.594158 18 C 2.537153 6.251134 9.942034 4.299517 5.631097 19 C 6.550694 2.338817 2.347631 4.868724 4.352017 20 C 7.391091 4.115507 2.358297 4.139678 4.562307 21 C 5.881776 3.502202 5.730198 4.167884 1.341102 22 C 1.712961 6.009099 10.139892 5.042675 5.805704 23 C 7.502191 3.595807 1.342267 4.996639 4.856277 24 C 3.976362 7.618542 11.076302 5.078465 6.592814 25 C 7.018080 5.114125 6.190362 3.988367 2.087228 26 C 4.704354 8.721710 12.391806 6.453439 7.744186 27 C 4.966230 8.020061 10.981304 4.777294 6.647960 28 C 6.078596 9.989126 13.478924 7.367904 8.762625 29 C 6.285158 9.380337 12.188468 5.947649 7.806822 30 C 6.760332 10.287827 13.389302 7.153474 8.793025 31 C 8.185127 11.673841 14.635988 8.377117 10.031868 32 H 2.798067 2.367225 6.087576 3.310515 4.052876 33 H 3.247173 3.882279 7.411394 2.563244 2.075267 34 H 3.287741 2.290740 6.384079 3.356399 2.058564 35 H 4.398907 4.967611 6.937203 2.528891 5.178812 36 H 4.822864 3.933493 5.459597 3.119505 5.120608 37 H 3.893313 4.644339 7.088918 3.852118 5.911001 38 H 5.147880 4.565156 6.343339 0.976575 2.467270 39 H 6.424908 4.494973 4.501902 2.330644 3.839631 40 H 6.968558 2.577660 2.611099 5.841445 5.040091 41 H 8.343923 5.199874 2.600570 4.761989 5.375715 42 H 5.775804 3.076384 5.748168 4.832372 2.128834 43 H 2.450048 6.819389 11.102008 6.076137 6.608575 44 H 7.960976 6.115231 6.626638 4.581092 3.128377 45 H 4.437414 8.710374 12.648956 6.960792 8.004195 46 H 4.891120 7.384452 10.043440 3.838320 5.967111 47 H 6.783149 10.857418 14.481918 8.412184 9.682650 48 H 7.108838 9.847581 12.289220 6.102637 8.102288 6 7 8 9 10 6 N 0.000000 7 N 5.113633 0.000000 8 N 6.979297 2.255649 0.000000 9 N 7.602347 10.692888 12.806774 0.000000 10 C 3.188376 2.945577 4.382082 10.300616 0.000000 11 C 2.483039 4.439741 5.824264 10.023410 1.556622 12 C 3.563363 2.419066 3.596580 10.368423 1.549739 13 C 4.629673 3.311495 4.123598 11.727969 1.531759 14 C 3.005460 5.364708 6.864305 10.069052 2.546435 15 C 1.297128 4.891817 6.461496 8.860875 2.528674 16 C 5.499272 4.148109 4.289122 12.852696 2.570415 17 C 5.439415 3.597750 4.422973 12.081562 2.544528 18 C 1.375641 5.978858 7.786808 6.859393 4.379811 19 C 6.830558 5.038994 4.737007 14.141389 3.860864 20 C 6.781785 4.584295 4.858218 13.431671 3.839634 21 C 6.058000 2.199269 1.323619 12.342026 3.506258 22 C 2.314644 6.420112 7.938145 7.768884 4.752055 23 C 7.359680 5.197156 4.985759 14.380970 4.327050 24 C 2.448461 6.701759 8.668253 5.391895 5.480415 25 C 6.427179 1.323615 1.353480 11.816419 4.038946 26 C 3.734124 7.904372 9.791100 4.832196 6.778502 27 C 2.826801 6.481463 8.616078 4.833160 5.522547 28 C 4.869354 8.763193 10.732016 3.509612 7.872063 29 C 4.210897 7.499292 9.667689 3.510464 6.815543 30 C 5.062682 8.584809 10.678271 2.592191 7.890986 31 C 6.457318 9.717846 11.828640 1.163398 9.206850 32 H 3.327859 4.926118 5.931271 10.929369 2.141607 33 H 2.988721 2.716211 4.209845 9.397913 2.164734 34 H 4.010825 3.298573 3.917844 11.028687 2.202755 35 H 2.762642 5.290668 7.049917 9.266125 2.817750 36 H 4.039086 5.459047 6.746852 11.019567 2.762498 37 H 3.254065 6.374641 7.829181 10.141270 3.496985 38 H 3.749044 1.948289 4.036740 9.602978 1.929582 39 H 5.196858 3.505230 4.760677 11.354461 2.707597 40 H 7.575116 5.862123 5.262860 14.999662 4.724600 41 H 7.517904 5.176185 5.465374 13.819746 4.711254 42 H 6.393851 3.227006 2.153619 12.953717 3.906299 43 H 3.358371 7.254956 8.677310 7.739145 5.765301 44 H 7.140361 2.102550 2.149266 12.004794 4.873280 45 H 4.093170 8.329405 10.067580 5.636275 7.080748 46 H 2.450282 5.710647 7.899000 5.654725 4.728232 47 H 5.836453 9.726266 11.636730 3.489861 8.858519 48 H 4.844865 7.624396 9.842551 3.491386 7.138937 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557542 3.637759 1.395858 3.607812 4.888572 18 C 3.664766 4.395272 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857953 5.827531 20 C 4.737411 4.794628 2.440110 4.672658 6.149489 21 C 4.802080 2.524082 3.400149 5.990746 5.397270 22 C 3.912928 4.498495 6.152170 4.781140 2.437327 23 C 5.073049 5.064667 2.795423 5.185888 6.520192 24 C 4.923491 5.515817 6.979311 5.317806 3.577567 25 C 5.569847 3.465015 4.005090 6.469055 6.135271 26 C 6.153296 6.670681 8.285592 6.582119 4.722030 27 C 5.198000 5.745997 6.965667 5.365442 4.114058 28 C 7.343014 7.795169 9.378954 7.654602 5.969862 29 C 6.559487 7.017172 8.230608 6.631969 5.499619 30 C 7.520442 7.949058 9.357857 7.679184 6.297676 31 C 8.893680 9.271049 10.651395 8.982484 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862897 4.219211 3.069577 35 H 2.163089 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783054 3.728839 39 H 3.740340 3.883481 2.130571 3.605696 4.904352 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619854 5.707834 3.426486 5.375238 7.004543 42 H 4.966308 2.862691 3.708374 6.236781 5.562463 43 H 4.949855 5.359193 7.150848 5.830843 3.498378 44 H 6.419629 4.447749 4.797347 7.182829 6.978977 45 H 6.339491 6.861253 8.568461 6.881864 4.849370 46 H 4.542860 5.128390 6.104235 4.615511 3.705917 47 H 8.284971 8.708888 10.371852 8.626567 6.868453 48 H 7.024471 7.442838 8.469465 6.967813 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432139 4.094494 6.831757 4.141328 4.714040 22 C 6.644804 7.241498 1.373309 8.007152 8.521343 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876821 7.707784 1.467784 9.228714 9.083717 25 C 4.595889 4.086192 7.275300 5.192024 4.733787 26 C 9.103093 9.074950 2.508354 10.470054 10.447739 27 C 8.047297 7.457068 2.478027 9.345304 8.832447 28 C 10.288509 10.054783 3.777564 11.645449 11.437861 29 C 9.363075 8.615410 3.758024 10.640941 9.976634 30 C 10.408476 9.852931 4.267242 11.726640 11.228112 31 C 11.747822 11.061670 5.696008 13.049158 12.424064 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469311 3.603013 5.447139 5.719567 34 H 2.910739 4.164717 4.700112 4.191955 5.160260 35 H 4.557896 3.809590 4.073061 5.580074 4.970280 36 H 3.372657 2.980541 5.339607 4.158625 3.833320 37 H 4.559699 4.612156 4.325547 5.527744 5.568751 38 H 3.982587 2.870652 4.855552 5.030649 4.182782 39 H 3.354582 1.084370 6.522730 3.870307 2.149734 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846171 2.167108 8.856415 3.404110 1.084593 42 H 3.338918 4.593250 7.099269 3.973346 5.092380 43 H 7.563116 8.277378 2.219313 8.917085 9.545816 44 H 5.476794 4.611385 7.992623 5.951911 5.145300 45 H 9.243341 9.483316 2.740967 10.615398 10.832420 46 H 7.267119 6.483127 2.664670 8.519209 7.846965 47 H 11.230664 11.092506 4.655797 12.597286 12.474847 48 H 9.689706 8.684228 4.627762 10.909242 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847476 0.000000 23 C 4.711825 8.831849 0.000000 24 C 7.848526 2.536775 9.743064 0.000000 25 C 2.089060 7.647811 5.229282 7.992581 0.000000 26 C 8.946702 3.031409 11.056983 1.403410 9.163921 27 C 7.966091 3.767667 9.666359 1.403456 7.754524 28 C 9.991062 4.412899 12.145603 2.424965 9.996032 29 C 9.120117 4.950964 10.888664 2.425607 8.716557 30 C 10.072192 5.213361 12.072666 2.799706 9.795370 31 C 11.306197 6.618454 13.332009 4.228497 10.879450 32 H 4.796128 4.234466 4.852520 5.688891 5.923523 33 H 3.248885 3.772371 6.102533 4.616821 3.889312 34 H 2.646589 4.486123 5.144091 5.965882 4.132300 35 H 6.302701 4.869322 5.724854 4.861522 6.450919 36 H 5.962109 5.803430 4.326545 6.374319 6.414017 37 H 6.875389 4.699033 5.950022 5.372806 7.496378 38 H 3.673157 5.579491 5.078932 5.530401 3.132636 39 H 4.561116 7.204997 3.375561 7.307939 4.113677 40 H 4.628840 8.526019 2.163879 9.961501 5.923739 41 H 5.526690 9.388172 2.146381 9.745323 5.212943 42 H 1.080777 6.913450 4.802082 8.234483 3.148975 43 H 7.577622 1.081162 9.804314 2.946047 8.441348 44 H 3.134276 8.478477 5.777493 8.573202 1.081169 45 H 9.129525 2.740618 11.320886 2.164256 9.571434 46 H 7.305613 4.027156 8.744237 2.147713 6.984505 47 H 10.875706 5.078809 13.146370 3.409895 10.940107 48 H 9.419816 5.892397 11.023356 3.410798 8.786397 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.811000 6.132631 8.076688 7.510982 8.385685 33 H 5.721002 4.889291 6.811800 6.127531 6.989224 34 H 7.010724 6.408510 8.228723 7.720535 8.544566 35 H 6.183989 4.658782 7.121707 5.839195 6.976720 36 H 7.659747 6.338558 8.713616 7.572250 8.678375 37 H 6.511590 5.577189 7.608512 6.821553 7.746656 38 H 6.870216 5.151993 7.714894 6.226513 7.437799 39 H 8.702318 6.877812 9.572991 7.942252 9.238210 40 H 11.146310 10.185186 12.371095 11.508823 12.540443 41 H 11.132317 9.362304 12.046860 10.424756 11.728059 42 H 9.267901 8.513109 10.394516 9.725343 10.605163 43 H 2.929412 4.310481 4.261212 5.311828 5.293571 44 H 9.747153 8.184696 10.470883 9.027943 10.144050 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303237 3.305284 0.000000 34 H 9.906964 2.580051 1.778741 0.000000 35 H 8.216276 3.061735 4.281755 4.724172 0.000000 36 H 9.953330 2.502549 4.741062 4.523082 1.775829 37 H 9.052983 2.485091 4.904464 4.855809 1.774381 38 H 8.602019 4.033101 2.562088 3.473270 3.482403 39 H 10.377899 4.302693 4.507413 4.623825 3.485571 40 H 13.889920 4.520850 6.126350 4.664970 6.461753 41 H 12.858344 5.800980 6.571342 6.164235 5.526205 42 H 11.887181 4.723760 3.643597 2.545259 6.708980 43 H 6.627854 5.173382 4.588798 5.251767 5.931973 44 H 11.133553 6.856807 4.778918 5.183879 7.047003 45 H 4.583454 6.843949 5.938081 7.036785 6.643083 46 H 4.598775 5.559539 4.387281 5.894454 3.816326 47 H 2.672886 8.958309 7.709234 9.076285 8.137537 48 H 2.673324 8.039363 6.611562 8.245514 6.065100 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120404 4.662392 2.400288 0.000000 40 H 4.973869 6.189570 6.007234 4.954068 0.000000 41 H 4.497754 6.267653 4.736809 2.502193 4.302630 42 H 6.196074 7.014359 4.497940 5.229185 4.223825 43 H 6.849708 5.676365 6.556604 8.259961 9.370430 44 H 7.089789 8.242456 3.651739 4.471451 6.714659 45 H 7.968659 6.712055 7.407861 9.222107 11.204175 46 H 5.511415 4.978043 4.227739 5.849171 9.409817 47 H 9.698673 8.516833 8.751709 10.635855 13.286645 48 H 7.819797 7.242012 6.308718 7.905748 11.833690 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431048 7.577733 0.000000 44 H 5.418918 4.165960 9.274568 0.000000 45 H 11.589058 9.329954 2.284361 10.237000 0.000000 46 H 8.332396 7.915525 4.775628 7.386260 4.298247 47 H 13.104334 11.234546 4.719091 11.424058 2.460388 48 H 10.350174 10.114575 6.331466 8.977043 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865650 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216149213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673275780 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1532. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 3.75D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000918 -0.000001512 -0.000001246 2 9 0.000000595 -0.000000934 0.000000685 3 9 -0.000000822 0.000000887 0.000002089 4 8 -0.000000475 0.000000713 0.000000169 5 7 -0.000000032 -0.000000350 0.000001929 6 7 0.000000129 -0.000000216 -0.000001045 7 7 0.000000072 0.000000123 0.000002074 8 7 0.000000353 -0.000000245 0.000003161 9 7 -0.000000661 0.000000837 -0.000002701 10 6 -0.000000060 -0.000000071 0.000000773 11 6 0.000000145 -0.000000111 -0.000000576 12 6 0.000000558 -0.000000500 0.000000909 13 6 -0.000000183 0.000000318 0.000000746 14 6 -0.000000396 0.000000423 -0.000001027 15 6 0.000000349 -0.000000526 -0.000000946 16 6 0.000000304 -0.000000267 0.000001317 17 6 -0.000000649 0.000001062 0.000001241 18 6 0.000000358 -0.000000568 -0.000001501 19 6 -0.000000117 -0.000000008 0.000001351 20 6 -0.000000944 0.000001190 0.000001652 21 6 0.000000855 -0.000000821 0.000002784 22 6 0.000000966 -0.000001449 -0.000001560 23 6 -0.000000009 0.000000785 0.000001825 24 6 0.000000161 -0.000000395 -0.000001877 25 6 -0.000000223 0.000000258 0.000003412 26 6 0.000000530 -0.000000753 -0.000002348 27 6 -0.000000383 0.000000403 -0.000001477 28 6 0.000000208 -0.000000489 -0.000002591 29 6 -0.000000408 0.000000706 -0.000001653 30 6 -0.000000239 0.000000249 -0.000002258 31 6 -0.000000449 0.000000603 -0.000002538 32 1 0.000000381 -0.000000590 -0.000000498 33 1 0.000000442 -0.000000638 0.000000770 34 1 0.000000691 -0.000001169 0.000000868 35 1 -0.000000630 0.000000950 -0.000001129 36 1 -0.000000552 0.000000755 -0.000000812 37 1 -0.000000257 0.000000315 -0.000001811 38 1 -0.000000394 0.000000776 0.000001103 39 1 -0.000000899 0.000001428 0.000001131 40 1 0.000000397 -0.000000451 0.000001635 41 1 -0.000001189 0.000001829 0.000001857 42 1 0.000000777 -0.000001167 0.000002580 43 1 0.000001279 -0.000001860 -0.000001876 44 1 -0.000000357 0.000000653 0.000003555 45 1 0.000000812 -0.000001392 -0.000002474 46 1 -0.000000502 0.000000741 -0.000001161 47 1 0.000000465 -0.000000810 -0.000002929 48 1 -0.000000914 0.000001288 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000054 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 91 DE= 1.68D-11 DEPred=-2.19D-11 R=-7.70D-01 Trust test=-7.70D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00156 0.00263 0.00346 0.00381 0.00601 Eigenvalues --- 0.00732 0.01012 0.01253 0.01455 0.01519 Eigenvalues --- 0.01817 0.01903 0.01929 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02165 0.02165 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02249 0.02260 0.02271 0.02403 Eigenvalues --- 0.02464 0.02495 0.02513 0.02787 0.04042 Eigenvalues --- 0.04866 0.05115 0.05184 0.05578 0.05641 Eigenvalues --- 0.05686 0.05781 0.06086 0.06662 0.06909 Eigenvalues --- 0.07839 0.08057 0.08466 0.09181 0.12647 Eigenvalues --- 0.14119 0.15105 0.15513 0.15957 0.15997 Eigenvalues --- 0.16000 0.16003 0.16005 0.16007 0.16013 Eigenvalues --- 0.16057 0.16085 0.16223 0.16442 0.17167 Eigenvalues --- 0.17454 0.19757 0.20703 0.21673 0.22097 Eigenvalues --- 0.22598 0.22738 0.23177 0.23858 0.24020 Eigenvalues --- 0.24459 0.24687 0.24923 0.24972 0.25009 Eigenvalues --- 0.25206 0.25622 0.25874 0.26603 0.27388 Eigenvalues --- 0.28382 0.28777 0.29797 0.31394 0.32112 Eigenvalues --- 0.32727 0.33666 0.34199 0.34407 0.34446 Eigenvalues --- 0.34465 0.34603 0.34866 0.35251 0.35338 Eigenvalues --- 0.35362 0.35373 0.35460 0.35523 0.35555 Eigenvalues --- 0.35850 0.35908 0.36020 0.36034 0.36469 Eigenvalues --- 0.37103 0.41212 0.41803 0.42325 0.42803 Eigenvalues --- 0.43576 0.44764 0.44956 0.45370 0.45869 Eigenvalues --- 0.46515 0.46553 0.47068 0.47465 0.47634 Eigenvalues --- 0.49018 0.49250 0.49725 0.49974 0.52283 Eigenvalues --- 0.52727 0.53793 0.55205 0.57075 0.60800 Eigenvalues --- 0.63212 0.66856 1.26500 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-5.12887402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45606 0.54394 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 0.00000 -0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 -0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 -0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10816 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 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3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.421021D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641751 2.626065 2 9 0 -3.561107 -1.002400 1.756599 3 9 0 -6.955653 -0.902760 -1.472367 4 8 0 -0.769954 0.268943 -1.209490 5 7 0 -2.130614 1.985610 0.760061 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849549 2.695013 -0.354485 8 7 0 -3.718476 3.485801 0.630257 9 7 0 8.607266 0.942462 -1.740265 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302044 12 6 0 -1.374060 0.792762 1.062282 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892606 15 6 0 0.487235 -1.411447 0.912906 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418636 -0.215441 -1.772593 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964049 0.165437 20 6 0 -4.753962 -0.374371 -2.131855 21 6 0 -3.251877 2.459112 1.323195 22 6 0 2.408396 -1.239989 2.402975 23 6 0 -5.662021 -0.746224 -1.150350 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830396 3.583199 -0.386470 26 6 0 5.137019 -0.648881 1.222019 27 6 0 3.977532 -0.103070 -0.828204 28 6 0 6.339014 -0.258822 0.653336 29 6 0 5.174323 0.288165 -1.408377 30 6 0 6.362759 0.213462 -0.667790 31 6 0 7.599853 0.615109 -1.259167 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322350 1.061072 1.186846 34 1 0 -1.753680 0.384207 1.997443 35 1 0 -0.131602 -2.137473 -1.653279 36 1 0 -1.793624 -2.675195 -1.333733 37 1 0 -0.427016 -3.514979 -0.574559 38 1 0 -0.980844 1.219552 -1.284100 39 1 0 -2.686657 0.069159 -2.520301 40 1 0 -5.989028 -1.252760 0.927837 41 1 0 -5.091595 -0.214710 -3.150115 42 1 0 -3.676757 2.036315 2.222527 43 1 0 3.091390 -1.215996 3.240744 44 1 0 -2.896489 4.326357 -1.168949 45 1 0 5.135848 -1.027366 2.239263 46 1 0 3.050994 -0.047899 -1.389641 47 1 0 7.261729 -0.322015 1.221113 48 1 0 5.196955 0.653377 -2.430181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872964 4.588788 6.345544 2.789691 1.350728 8 N 7.093372 4.630050 5.844639 4.735676 2.188317 9 N 9.346143 12.809366 15.674216 9.416347 11.074378 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594291 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121676 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881793 3.502218 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139892 5.042687 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078464 6.592793 25 C 7.018097 5.114138 6.190375 3.988368 2.087228 26 C 4.704354 8.721706 12.391807 6.453446 7.744187 27 C 4.966229 8.020042 10.981301 4.777278 6.647903 28 C 6.078595 9.989118 13.478925 7.367908 8.762617 29 C 6.285156 9.380318 12.188466 5.947634 7.806763 30 C 6.760331 10.287814 13.389302 7.153468 8.792989 31 C 8.185126 11.673826 14.635988 8.377110 10.031827 32 H 2.798065 2.367222 6.087574 3.310515 4.052878 33 H 3.247192 3.882279 7.411394 2.563249 2.075267 34 H 3.287758 2.290737 6.384072 3.356400 2.058564 35 H 4.398901 4.967612 6.937212 2.528889 5.178811 36 H 4.822857 3.933496 5.459605 3.119500 5.120609 37 H 3.893300 4.644338 7.088924 3.852117 5.911001 38 H 5.147894 4.565159 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775821 3.076403 5.748179 4.832376 2.128835 43 H 2.450049 6.819386 11.102008 6.076150 6.608584 44 H 7.960993 6.115244 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960805 8.004220 46 H 4.891118 7.384428 10.043436 3.838291 5.967029 47 H 6.783149 10.857414 14.481921 8.412192 9.682654 48 H 7.108835 9.847557 12.289217 6.102612 8.102207 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692839 12.806712 0.000000 10 C 3.188370 2.945577 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311498 4.123611 11.727961 1.531760 14 C 3.005467 5.364707 6.864313 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289139 12.852686 2.570415 17 C 5.439415 3.597750 4.422984 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379809 19 C 6.830555 5.038999 4.737026 14.141381 3.860864 20 C 6.781786 4.584296 4.858232 13.431671 3.839634 21 C 6.057984 2.199269 1.323619 12.341972 3.506263 22 C 2.314645 6.420120 7.938148 7.768882 4.752060 23 C 7.359679 5.197159 4.985776 14.380967 4.327050 24 C 2.448461 6.701737 8.668226 5.391895 5.480409 25 C 6.427163 1.323615 1.353480 11.816360 4.038949 26 C 3.734121 7.904374 9.791097 4.832196 6.778504 27 C 2.826805 6.481400 8.616011 4.833160 5.522529 28 C 4.869352 8.763185 10.732001 3.509612 7.872062 29 C 4.210900 7.499225 9.667615 3.510463 6.815525 30 C 5.062683 8.584769 10.678223 2.592191 7.890975 31 C 6.457319 9.717801 11.828583 1.163398 9.206839 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988702 2.716212 4.209843 9.397877 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762649 5.290665 7.049923 9.266142 2.817750 36 H 4.039091 5.459047 6.746865 11.019583 2.762498 37 H 3.254076 6.374640 7.829189 10.141297 3.496985 38 H 3.749034 1.948286 4.036741 9.602954 1.929582 39 H 5.196859 3.505227 4.760683 11.354462 2.707596 40 H 7.575111 5.862129 5.262881 14.999652 4.724600 41 H 7.517906 5.176185 5.465386 13.819750 4.711254 42 H 6.393838 3.227006 2.153618 12.953666 3.906305 43 H 3.358371 7.254967 8.677316 7.739140 5.765308 44 H 7.140344 2.102550 2.149265 12.004729 4.873283 45 H 4.093164 8.329431 10.067604 5.636276 7.080755 46 H 2.450289 5.710554 7.898908 5.654725 4.728204 47 H 5.836451 9.726271 11.636729 3.489861 8.858521 48 H 4.844869 7.624304 9.842450 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670682 8.285593 6.582112 4.722028 27 C 5.198004 5.745954 6.965655 5.365469 4.114059 28 C 7.343012 7.795163 9.378954 7.654601 5.969860 29 C 6.559491 7.017128 8.230596 6.631996 5.499621 30 C 7.520443 7.949032 9.357851 7.679197 6.297676 31 C 8.893681 9.271019 10.651388 8.982499 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740341 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708384 6.236791 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339485 6.861272 8.568466 6.881843 4.849365 46 H 4.542867 5.128327 6.104218 4.615555 3.705921 47 H 8.284968 8.708892 10.371854 8.626559 6.868451 48 H 7.024476 7.442779 8.469449 6.967850 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094501 6.831745 4.141342 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595901 4.086200 7.275288 5.192038 4.733797 26 C 9.103091 9.074954 2.508353 10.470052 10.447743 27 C 8.047283 7.457063 2.478026 9.345295 8.832445 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363061 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696007 13.049151 12.424065 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191949 5.160255 35 H 4.557900 3.809597 4.073063 5.580080 4.970289 36 H 3.372663 2.980545 5.339609 4.158633 3.833326 37 H 4.559701 4.612160 4.325552 5.527747 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593258 7.099257 3.973361 5.092388 43 H 7.563116 8.277384 2.219313 8.917084 9.545820 44 H 5.476806 4.611394 7.992611 5.951926 5.145312 45 H 9.243343 9.483322 2.740965 10.615398 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230663 11.092511 4.655797 12.597285 12.474852 48 H 9.689688 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848501 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229295 7.992555 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163921 27 C 7.966031 3.767664 9.666354 1.403456 7.754456 28 C 9.991049 4.412899 12.145603 2.424964 9.996019 29 C 9.120051 4.950961 10.888659 2.425607 8.716482 30 C 10.072149 5.213359 12.072664 2.799705 9.795324 31 C 11.306148 6.618452 13.332006 4.228497 10.879396 32 H 4.796135 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772377 6.102532 4.616800 3.889311 34 H 2.646589 4.486129 5.144085 5.965867 4.132300 35 H 6.302706 4.869320 5.724862 4.861529 6.450921 36 H 5.962120 5.803428 4.326553 6.374325 6.414023 37 H 6.875396 4.699027 5.950026 5.372818 7.496382 38 H 3.673157 5.579500 5.078935 5.530391 3.132636 39 H 4.561119 7.205004 3.375561 7.307941 4.113681 40 H 4.628854 8.526015 2.163879 9.961494 5.923754 41 H 5.526697 9.388177 2.146381 9.745328 5.212952 42 H 1.080777 6.913453 4.802094 8.234460 3.148975 43 H 7.577628 1.081162 9.804315 2.946045 8.441356 44 H 3.134276 8.478483 5.777508 8.573176 1.081169 45 H 9.129548 2.740621 11.320888 2.164256 9.571459 46 H 7.305529 4.027152 8.744229 2.147713 6.984409 47 H 10.875706 5.078810 13.146372 3.409895 10.940109 48 H 9.419728 5.892393 11.023349 3.410798 8.786295 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721004 4.889237 6.811792 6.127477 6.989192 34 H 7.010727 6.408472 8.228718 7.720496 8.544543 35 H 6.183981 4.658812 7.121705 5.839224 6.976734 36 H 7.659740 6.338582 8.713615 7.572275 8.678387 37 H 6.511582 5.577230 7.608511 6.821595 7.746678 38 H 6.870220 5.151957 7.714892 6.226476 7.437780 39 H 8.702324 6.877809 9.572997 7.942250 9.238211 40 H 11.146306 10.185175 12.371090 11.508812 12.540434 41 H 11.132322 9.362307 12.046866 10.424759 11.728064 42 H 9.267899 8.513053 10.394502 9.725282 10.605122 43 H 2.929414 4.310474 4.261211 5.311820 5.293567 44 H 9.747153 8.184626 10.470869 9.027864 10.144000 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305284 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485579 40 H 13.889911 4.520848 6.126349 4.664964 6.461758 41 H 12.858349 5.800979 6.571343 6.164229 5.526216 42 H 11.887135 4.723770 3.643595 2.545260 6.708988 43 H 6.627850 5.173382 4.588807 5.251776 5.931970 44 H 11.133495 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843942 5.938104 7.036805 6.643061 46 H 4.598775 5.559546 4.387203 5.894400 3.816378 47 H 2.672886 8.958306 7.709238 9.076290 8.137528 48 H 2.673323 8.039369 6.611492 8.245462 6.065142 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400290 0.000000 40 H 4.973876 6.189572 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736812 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229189 4.223841 43 H 6.849705 5.676358 6.556614 8.259969 9.370426 44 H 7.089795 8.242460 3.651738 4.471455 6.714675 45 H 7.968640 6.712025 7.407878 9.222115 11.204174 46 H 5.511454 4.978108 4.227681 5.849164 9.409803 47 H 9.698665 8.516822 8.751716 10.635862 13.286642 48 H 7.819833 7.242070 6.308666 7.905743 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431054 7.577737 0.000000 44 H 5.418929 4.165960 9.274576 0.000000 45 H 11.589063 9.329976 2.284372 10.237026 0.000000 46 H 8.332397 7.915450 4.775620 7.386161 4.298246 47 H 13.104340 11.234546 4.719093 11.424060 2.460390 48 H 10.350176 10.114494 6.331458 8.976933 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216039376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673166471 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3123. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.94D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000994 -0.000001504 -0.000001174 2 9 0.000000647 -0.000000944 0.000000780 3 9 -0.000000650 0.000000902 0.000002131 4 8 -0.000000457 0.000000729 0.000000494 5 7 0.000000165 -0.000000266 0.000001918 6 7 0.000000040 -0.000000201 -0.000001169 7 7 -0.000000089 0.000000121 0.000002422 8 7 0.000000136 -0.000000301 0.000003527 9 7 -0.000000725 0.000000800 -0.000002670 10 6 -0.000000141 0.000000064 0.000000482 11 6 0.000000068 -0.000000176 -0.000000527 12 6 0.000000411 -0.000000528 0.000001008 13 6 -0.000000294 0.000000255 0.000000872 14 6 -0.000000373 0.000000502 -0.000001095 15 6 0.000000391 -0.000000515 -0.000000984 16 6 0.000000309 -0.000000176 0.000000927 17 6 -0.000000534 0.000001018 0.000001400 18 6 0.000000389 -0.000000666 -0.000001565 19 6 0.000000107 -0.000000046 0.000001570 20 6 -0.000000748 0.000001278 0.000001557 21 6 0.000000782 -0.000000926 0.000002660 22 6 0.000000884 -0.000001398 -0.000001532 23 6 -0.000000447 0.000000703 0.000001792 24 6 0.000000245 -0.000000339 -0.000001780 25 6 0.000000076 0.000000243 0.000002924 26 6 0.000000416 -0.000000767 -0.000002286 27 6 -0.000000337 0.000000363 -0.000001511 28 6 0.000000218 -0.000000527 -0.000002355 29 6 -0.000000651 0.000000693 -0.000001869 30 6 -0.000000367 0.000000224 -0.000002220 31 6 -0.000000104 0.000000703 -0.000002680 32 1 0.000000411 -0.000000588 -0.000000534 33 1 0.000000451 -0.000000683 0.000000749 34 1 0.000000800 -0.000001094 0.000000876 35 1 -0.000000653 0.000000909 -0.000001123 36 1 -0.000000512 0.000000762 -0.000000790 37 1 -0.000000257 0.000000313 -0.000001794 38 1 -0.000000429 0.000000688 0.000001058 39 1 -0.000000983 0.000001438 0.000001089 40 1 0.000000329 -0.000000455 0.000001594 41 1 -0.000001210 0.000001835 0.000001814 42 1 0.000000882 -0.000001171 0.000002512 43 1 0.000001225 -0.000001878 -0.000001828 44 1 -0.000000393 0.000000739 0.000003524 45 1 0.000000851 -0.000001315 -0.000002509 46 1 -0.000000505 0.000000702 -0.000001170 47 1 0.000000508 -0.000000778 -0.000002906 48 1 -0.000000874 0.000001258 -0.000001610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003527 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000050 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 92 DE= 2.14D-11 DEPred=-2.42D-11 R=-8.83D-01 Trust test=-8.83D-01 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00116 0.00240 0.00354 0.00395 0.00609 Eigenvalues --- 0.00730 0.01016 0.01306 0.01463 0.01519 Eigenvalues --- 0.01814 0.01905 0.01933 0.02049 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02271 0.02406 Eigenvalues --- 0.02478 0.02490 0.02515 0.02788 0.04048 Eigenvalues --- 0.04866 0.05139 0.05195 0.05599 0.05642 Eigenvalues --- 0.05686 0.05786 0.06121 0.06679 0.06901 Eigenvalues --- 0.07858 0.08078 0.08477 0.09185 0.12672 Eigenvalues --- 0.14299 0.15131 0.15562 0.15961 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16011 Eigenvalues --- 0.16053 0.16095 0.16229 0.16442 0.17178 Eigenvalues --- 0.17485 0.19775 0.20690 0.21800 0.22095 Eigenvalues --- 0.22624 0.22745 0.23203 0.23889 0.24027 Eigenvalues --- 0.24486 0.24684 0.24920 0.24978 0.25011 Eigenvalues --- 0.25203 0.25630 0.25881 0.26659 0.27389 Eigenvalues --- 0.28395 0.28810 0.29810 0.31401 0.32174 Eigenvalues --- 0.32738 0.33743 0.34205 0.34413 0.34449 Eigenvalues --- 0.34461 0.34604 0.34864 0.35259 0.35339 Eigenvalues --- 0.35355 0.35377 0.35460 0.35520 0.35555 Eigenvalues --- 0.35843 0.35903 0.36034 0.36039 0.36460 Eigenvalues --- 0.37124 0.41355 0.41968 0.42350 0.42816 Eigenvalues --- 0.43575 0.44841 0.44934 0.45380 0.45922 Eigenvalues --- 0.46520 0.46726 0.47196 0.47480 0.47653 Eigenvalues --- 0.49056 0.49293 0.49753 0.50343 0.52280 Eigenvalues --- 0.52739 0.53837 0.55279 0.57080 0.60915 Eigenvalues --- 0.63328 0.66937 1.26648 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-3.99866391D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53188 0.46812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 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-0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.353582D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641740 2.626066 2 9 0 -3.561110 -1.002409 1.756594 3 9 0 -6.955648 -0.902764 -1.472379 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130623 1.985610 0.760073 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849558 2.695019 -0.354470 8 7 0 -3.718491 3.485795 0.630271 9 7 0 8.607273 0.942437 -1.740276 10 6 0 -1.496286 -0.218680 -0.105502 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792763 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892610 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794986 0.471492 17 6 0 -3.418632 -0.215434 -1.772594 18 6 0 2.653128 -0.967865 1.079330 19 6 0 -5.274815 -0.964056 0.165428 20 6 0 -4.753957 -0.374366 -2.131860 21 6 0 -3.251889 2.459105 1.323206 22 6 0 2.408397 -1.239980 2.402976 23 6 0 -5.662018 -0.746226 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583201 -0.386453 26 6 0 5.137019 -0.648859 1.222025 27 6 0 3.977539 -0.103098 -0.828215 28 6 0 6.339014 -0.258806 0.653340 29 6 0 5.174331 0.288131 -1.408391 30 6 0 6.362765 0.213450 -0.667796 31 6 0 7.599860 0.615090 -1.259176 32 1 0 -1.534429 -2.011543 1.065253 33 1 0 -0.322357 1.061076 1.186858 34 1 0 -1.753687 0.384203 1.997449 35 1 0 -0.131600 -2.137460 -1.653282 36 1 0 -1.793619 -2.675187 -1.333737 37 1 0 -0.427009 -3.514970 -0.574567 38 1 0 -0.980847 1.219563 -1.284090 39 1 0 -2.686652 0.069172 -2.520299 40 1 0 -5.989028 -1.252772 0.927825 41 1 0 -5.091588 -0.214701 -3.150120 42 1 0 -3.676770 2.036303 2.222535 43 1 0 3.091390 -1.215985 3.240745 44 1 0 -2.896502 4.326362 -1.168930 45 1 0 5.135845 -1.027321 2.239277 46 1 0 3.051004 -0.047942 -1.389659 47 1 0 7.261727 -0.321982 1.221123 48 1 0 5.196967 0.653321 -2.430203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998505 3.459423 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058349 4.814241 7 N 5.872956 4.588788 6.345543 2.789692 1.350728 8 N 7.093365 4.630049 5.844637 4.735677 2.188316 9 N 9.346144 12.809375 15.674217 9.416352 11.074402 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594284 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393140 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299520 5.631094 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562306 21 C 5.881787 3.502217 5.730208 4.167886 1.341102 22 C 1.712961 6.009099 10.139893 5.042682 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618538 11.076302 5.078465 6.592805 25 C 7.018090 5.114137 6.190374 3.988368 2.087228 26 C 4.704354 8.721709 12.391807 6.453443 7.744188 27 C 4.966230 8.020052 10.981303 4.777287 6.647932 28 C 6.078595 9.989123 13.478925 7.367907 8.762622 29 C 6.285157 9.380329 12.188467 5.947642 7.806794 30 C 6.760331 10.287822 13.389302 7.153472 8.793008 31 C 8.185127 11.673835 14.635988 8.377114 10.031849 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563248 2.075267 34 H 3.287753 2.290738 6.384073 3.356400 2.058563 35 H 4.398904 4.967609 6.937207 2.528890 5.178811 36 H 4.822860 3.933492 5.459601 3.119503 5.120609 37 H 3.893305 4.644336 7.088922 3.852117 5.911001 38 H 5.147888 4.565159 6.343341 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839628 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775816 3.076402 5.748178 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076144 6.608582 44 H 7.960985 6.115243 6.626652 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960799 8.004209 46 H 4.891119 7.384441 10.043438 3.838306 5.967071 47 H 6.783149 10.857417 14.481920 8.412189 9.682654 48 H 7.108837 9.847570 12.289219 6.102625 8.102248 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692863 12.806741 0.000000 10 C 3.188373 2.945577 4.382087 10.300611 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311497 4.123610 11.727965 1.531760 14 C 3.005463 5.364707 6.864312 10.069060 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148113 4.289138 12.852692 2.570415 17 C 5.439415 3.597749 4.422982 12.081561 2.544528 18 C 1.375641 5.978853 7.786801 6.859393 4.379811 19 C 6.830556 5.038998 4.737025 14.141386 3.860864 20 C 6.781786 4.584296 4.858230 13.431671 3.839634 21 C 6.057993 2.199269 1.323619 12.341999 3.506262 22 C 2.314644 6.420117 7.938147 7.768883 4.752059 23 C 7.359680 5.197159 4.985775 14.380969 4.327049 24 C 2.448461 6.701748 8.668239 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816388 4.038949 26 C 3.734122 7.904373 9.791098 4.832196 6.778504 27 C 2.826803 6.481432 8.616044 4.833160 5.522539 28 C 4.869353 8.763189 10.732007 3.509613 7.872063 29 C 4.210899 7.499259 9.667651 3.510464 6.815535 30 C 5.062683 8.584789 10.678246 2.592191 7.890981 31 C 6.457319 9.717824 11.828610 1.163398 9.206845 32 H 3.327859 4.926118 5.931278 10.929370 2.141607 33 H 2.988712 2.716211 4.209843 9.397898 2.164734 34 H 4.010821 3.298573 3.917844 11.028677 2.202753 35 H 2.762646 5.290666 7.049922 9.266134 2.817749 36 H 4.039088 5.459047 6.746863 11.019576 2.762498 37 H 3.254070 6.374640 7.829188 10.141283 3.496985 38 H 3.749038 1.948287 4.036741 9.602966 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575113 5.862128 5.262880 14.999658 4.724600 41 H 7.517905 5.176184 5.465384 13.819748 4.711254 42 H 6.393845 3.227006 2.153619 12.953692 3.906304 43 H 3.358371 7.254963 8.677314 7.739142 5.765306 44 H 7.140352 2.102550 2.149266 12.004759 4.873283 45 H 4.093167 8.329418 10.067591 5.636276 7.080752 46 H 2.450285 5.710600 7.898954 5.654725 4.728219 47 H 5.836452 9.726268 11.636728 3.489862 8.858521 48 H 4.844867 7.624350 9.842500 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857954 5.827530 20 C 4.737412 4.794626 2.440110 4.672662 6.149490 21 C 4.802085 2.524083 3.400158 5.990752 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135271 26 C 6.153294 6.670683 8.285593 6.582115 4.722029 27 C 5.198002 5.745977 6.965661 5.365456 4.114058 28 C 7.343013 7.795168 9.378955 7.654601 5.969861 29 C 6.559489 7.017152 8.230603 6.631983 5.499620 30 C 7.520443 7.949047 9.357854 7.679190 6.297676 31 C 8.893681 9.271036 10.651392 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904353 40 H 5.163487 5.049769 3.426916 5.645036 6.478226 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966315 2.862692 3.708383 6.236790 5.562465 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339488 6.861264 8.568464 6.881853 4.849368 46 H 4.542864 5.128360 6.104227 4.615533 3.705919 47 H 8.284970 8.708892 10.371854 8.626563 6.868452 48 H 7.024473 7.442811 8.469457 6.967832 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094500 6.831752 4.141341 4.714047 22 C 6.644805 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083718 25 C 4.595900 4.086199 7.275293 5.192037 4.733795 26 C 9.103092 9.074953 2.508354 10.470054 10.447741 27 C 8.047290 7.457065 2.478027 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645448 11.437862 29 C 9.363068 8.615407 3.758024 10.640937 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747818 11.061670 5.696008 13.049155 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603009 5.447138 5.719567 34 H 2.910735 4.164712 4.700112 4.191950 5.160255 35 H 4.557896 3.809593 4.073062 5.580075 4.970284 36 H 3.372658 2.980545 5.339608 4.158628 3.833324 37 H 4.559699 4.612159 4.325548 5.527745 5.568755 38 H 3.982590 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404110 1.084593 42 H 3.338932 4.593257 7.099265 3.973361 5.092387 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476805 4.611392 7.992616 5.951925 5.145310 45 H 9.243343 9.483320 2.740966 10.615399 10.832422 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689697 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229293 7.992567 0.000000 26 C 8.946701 3.031409 11.056984 1.403410 9.163920 27 C 7.966061 3.767665 9.666357 1.403456 7.754489 28 C 9.991056 4.412899 12.145603 2.424965 9.996024 29 C 9.120084 4.950962 10.888661 2.425607 8.716518 30 C 10.072171 5.213360 12.072665 2.799705 9.795346 31 C 11.306173 6.618453 13.332008 4.228498 10.879422 32 H 4.796134 4.234465 4.852520 5.688890 5.923527 33 H 3.248882 3.772376 6.102532 4.616813 3.889311 34 H 2.646589 4.486130 5.144086 5.965878 4.132300 35 H 6.302705 4.869321 5.724857 4.861526 6.450921 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875395 4.699028 5.950025 5.372810 7.496382 38 H 3.673158 5.579496 5.078935 5.530395 3.132637 39 H 4.561118 7.205001 3.375561 7.307940 4.113680 40 H 4.628854 8.526018 2.163879 9.961498 5.923753 41 H 5.526696 9.388176 2.146381 9.745326 5.212950 42 H 1.080777 6.913454 4.802093 8.234473 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441353 44 H 3.134277 8.478480 5.777506 8.573187 1.081169 45 H 9.129537 2.740619 11.320888 2.164256 9.571445 46 H 7.305572 4.027154 8.744233 2.147713 6.984456 47 H 10.875706 5.078809 13.146372 3.409895 10.940107 48 H 9.419772 5.892396 11.023352 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721005 4.889267 6.811799 6.127507 6.989211 34 H 7.010730 6.408494 8.228724 7.720519 8.544558 35 H 6.183985 4.658797 7.121706 5.839210 6.976728 36 H 7.659743 6.338570 8.713616 7.572263 8.678381 37 H 6.511585 5.577209 7.608510 6.821573 7.746666 38 H 6.870218 5.151975 7.714893 6.226494 7.437789 39 H 8.702321 6.877810 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371093 11.508818 12.540439 41 H 11.132320 9.362305 12.046863 10.424757 11.728062 42 H 9.267901 8.513082 10.394510 9.725314 10.605144 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747151 8.184659 10.470874 9.027901 10.144023 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281754 4.724171 0.000000 36 H 9.953338 2.502549 4.741062 4.523081 1.775829 37 H 9.052995 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033102 2.562090 3.473270 3.482402 39 H 10.377899 4.302694 4.507413 4.623820 3.485576 40 H 13.889916 4.520849 6.126349 4.664965 6.461753 41 H 12.858346 5.800981 6.571342 6.164230 5.526211 42 H 11.887159 4.723768 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588805 5.251777 5.931971 44 H 11.133521 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843945 5.938094 7.036799 6.643072 46 H 4.598775 5.559542 4.387245 5.894430 3.816353 47 H 2.672886 8.958307 7.709238 9.076291 8.137533 48 H 2.673324 8.039366 6.611530 8.245491 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497759 6.267658 4.736811 2.502193 4.302630 42 H 6.196085 7.014368 4.497942 5.229189 4.223841 43 H 6.849706 5.676360 6.556610 8.259965 9.370429 44 H 7.089795 8.242460 3.651739 4.471454 6.714673 45 H 7.968649 6.712038 7.407869 9.222111 11.204175 46 H 5.511435 4.978075 4.227710 5.849168 9.409810 47 H 9.698669 8.516826 8.751712 10.635859 13.286644 48 H 7.819815 7.242040 6.308692 7.905745 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418927 4.165960 9.274572 0.000000 45 H 11.589061 9.329966 2.284366 10.237012 0.000000 46 H 8.332396 7.915489 4.775625 7.386209 4.298247 47 H 13.104337 11.234547 4.719091 11.424057 2.460389 48 H 10.350174 10.114535 6.331462 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213131574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670258688 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3090 1661. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000969 -0.000001515 -0.000001202 2 9 0.000000675 -0.000000953 0.000000823 3 9 -0.000000533 0.000000921 0.000002171 4 8 -0.000000443 0.000000671 0.000000411 5 7 0.000000361 -0.000000462 0.000001899 6 7 0.000000145 -0.000000172 -0.000001160 7 7 -0.000000038 0.000000270 0.000002160 8 7 0.000000352 -0.000000280 0.000003329 9 7 -0.000000600 0.000000848 -0.000002729 10 6 0.000000033 0.000000066 0.000000508 11 6 0.000000120 -0.000000141 -0.000000534 12 6 0.000000431 -0.000000601 0.000000971 13 6 -0.000000095 0.000000317 0.000000928 14 6 -0.000000354 0.000000490 -0.000001109 15 6 0.000000300 -0.000000548 -0.000000926 16 6 0.000000106 -0.000000251 0.000001194 17 6 -0.000000761 0.000001046 0.000001078 18 6 0.000000413 -0.000000664 -0.000001520 19 6 0.000000004 -0.000000021 0.000001421 20 6 -0.000000849 0.000001230 0.000001665 21 6 0.000000474 -0.000000658 0.000002684 22 6 0.000000923 -0.000001384 -0.000001595 23 6 -0.000000388 0.000000728 0.000001725 24 6 0.000000175 -0.000000355 -0.000001801 25 6 -0.000000147 0.000000184 0.000003205 26 6 0.000000449 -0.000000777 -0.000002300 27 6 -0.000000314 0.000000385 -0.000001512 28 6 0.000000273 -0.000000467 -0.000002540 29 6 -0.000000486 0.000000708 -0.000001758 30 6 -0.000000215 0.000000280 -0.000002287 31 6 -0.000000551 0.000000555 -0.000002473 32 1 0.000000363 -0.000000594 -0.000000511 33 1 0.000000484 -0.000000675 0.000000743 34 1 0.000000758 -0.000001137 0.000000918 35 1 -0.000000651 0.000000918 -0.000001119 36 1 -0.000000549 0.000000762 -0.000000799 37 1 -0.000000259 0.000000317 -0.000001781 38 1 -0.000000455 0.000000732 0.000001118 39 1 -0.000000918 0.000001439 0.000001090 40 1 0.000000360 -0.000000445 0.000001598 41 1 -0.000001177 0.000001827 0.000001856 42 1 0.000000863 -0.000001220 0.000002597 43 1 0.000001222 -0.000001873 -0.000001845 44 1 -0.000000357 0.000000661 0.000003562 45 1 0.000000843 -0.000001363 -0.000002507 46 1 -0.000000518 0.000000732 -0.000001155 47 1 0.000000466 -0.000000815 -0.000002924 48 1 -0.000000902 0.000001284 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000024 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 93 DE= -3.05D-11 DEPred=-1.35D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 4.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00147 0.00259 0.00348 0.00378 0.00598 Eigenvalues --- 0.00734 0.01007 0.01233 0.01451 0.01519 Eigenvalues --- 0.01817 0.01902 0.01924 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02248 0.02260 0.02271 0.02404 Eigenvalues --- 0.02455 0.02497 0.02511 0.02787 0.04046 Eigenvalues --- 0.04867 0.05138 0.05185 0.05568 0.05642 Eigenvalues --- 0.05686 0.05785 0.06089 0.06663 0.06911 Eigenvalues --- 0.07824 0.08060 0.08465 0.09181 0.12656 Eigenvalues --- 0.14038 0.15082 0.15547 0.15957 0.15997 Eigenvalues --- 0.16000 0.16004 0.16004 0.16008 0.16013 Eigenvalues --- 0.16056 0.16081 0.16218 0.16438 0.17174 Eigenvalues --- 0.17442 0.19826 0.20686 0.21644 0.22095 Eigenvalues --- 0.22589 0.22739 0.23202 0.23863 0.24001 Eigenvalues --- 0.24472 0.24703 0.24926 0.24973 0.25008 Eigenvalues --- 0.25217 0.25618 0.25871 0.26630 0.27396 Eigenvalues --- 0.28388 0.28781 0.29796 0.31397 0.32078 Eigenvalues --- 0.32722 0.33633 0.34201 0.34417 0.34443 Eigenvalues --- 0.34462 0.34603 0.34870 0.35259 0.35339 Eigenvalues --- 0.35359 0.35371 0.35461 0.35523 0.35554 Eigenvalues --- 0.35856 0.35910 0.36007 0.36034 0.36495 Eigenvalues --- 0.37161 0.41182 0.41773 0.42331 0.42809 Eigenvalues --- 0.43697 0.44752 0.44949 0.45360 0.45839 Eigenvalues --- 0.46482 0.46535 0.47034 0.47471 0.47626 Eigenvalues --- 0.49030 0.49282 0.49687 0.49998 0.52279 Eigenvalues --- 0.52731 0.53777 0.55211 0.57112 0.60791 Eigenvalues --- 0.63182 0.66929 1.26513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-8.09889040D-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= 1.46866077D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003032 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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-1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 -0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 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0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00004 0.00004 -2.96452 D90 0.17929 0.00000 0.00000 0.00004 0.00004 0.17933 D91 0.19230 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94703 0.00000 0.00000 0.00004 0.00004 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000030 0.000004 NO Predicted change in Energy=-6.258213D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626066 2 9 0 -3.561106 -1.002397 1.756602 3 9 0 -6.955656 -0.902759 -1.472359 4 8 0 -0.769954 0.268934 -1.209494 5 7 0 -2.130608 1.985611 0.760053 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849541 2.695010 -0.354496 8 7 0 -3.718466 3.485806 0.630244 9 7 0 8.607260 0.942479 -1.740260 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874467 -1.586283 0.302047 12 6 0 -1.374057 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418637 -0.215446 -1.772592 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753964 -0.374375 -2.131852 21 6 0 -3.251870 2.459117 1.323185 22 6 0 2.408396 -1.239994 2.402976 23 6 0 -5.662023 -0.746224 -1.150345 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830385 3.583199 -0.386483 26 6 0 5.137020 -0.648902 1.222013 27 6 0 3.977525 -0.103046 -0.828194 28 6 0 6.339014 -0.258838 0.653331 29 6 0 5.174315 0.288194 -1.408366 30 6 0 6.362755 0.213471 -0.667787 31 6 0 7.599849 0.615123 -1.259163 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322346 1.061070 1.186841 34 1 0 -1.753678 0.384210 1.997439 35 1 0 -0.131605 -2.137483 -1.653275 36 1 0 -1.793627 -2.675202 -1.333727 37 1 0 -0.427020 -3.514985 -0.574551 38 1 0 -0.980841 1.219544 -1.284105 39 1 0 -2.686659 0.069151 -2.520302 40 1 0 -5.989028 -1.252754 0.927844 41 1 0 -5.091598 -0.214716 -3.150112 42 1 0 -3.676752 2.036325 2.222518 43 1 0 3.091390 -1.215999 3.240744 44 1 0 -2.896475 4.326355 -1.168964 45 1 0 5.135852 -1.027408 2.239249 46 1 0 3.050985 -0.047859 -1.389626 47 1 0 7.261732 -0.322047 1.221101 48 1 0 5.196945 0.653425 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872968 4.588791 6.345547 2.789690 1.350728 8 N 7.093377 4.630055 5.844642 4.735675 2.188316 9 N 9.346143 12.809361 15.674215 9.416344 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594295 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942034 4.299521 5.631084 19 C 6.550694 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881798 3.502221 5.730210 4.167885 1.341102 22 C 1.712962 6.009094 10.139892 5.042689 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076301 5.078463 6.592786 25 C 7.018102 5.114142 6.190380 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453448 7.744190 27 C 4.966228 8.020035 10.981299 4.777271 6.647880 28 C 6.078595 9.989117 13.478925 7.367909 8.762616 29 C 6.285156 9.380311 12.188464 5.947627 7.806739 30 C 6.760330 10.287809 13.389301 7.153465 8.792976 31 C 8.185125 11.673822 14.635987 8.377106 10.031812 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967611 6.937214 2.528889 5.178810 36 H 4.822856 3.933496 5.459607 3.119499 5.120609 37 H 3.893296 4.644337 7.088925 3.852117 5.911001 38 H 5.147897 4.565160 6.343345 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375712 42 H 5.775827 3.076407 5.748177 4.832375 2.128835 43 H 2.450050 6.819384 11.102008 6.076152 6.608585 44 H 7.960997 6.115249 6.626660 4.581091 3.128377 45 H 4.437414 8.710376 12.648958 6.960810 8.004233 46 H 4.891117 7.384418 10.043433 3.838278 5.966994 47 H 6.783150 10.857415 14.481922 8.412195 9.682660 48 H 7.108834 9.847548 12.289214 6.102602 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692820 12.806691 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563344 2.419066 3.596581 10.368381 1.549739 13 C 4.629669 3.311500 4.123613 11.727958 1.531760 14 C 3.005469 5.364706 6.864314 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148117 4.289143 12.852682 2.570415 17 C 5.439415 3.597752 4.422984 12.081558 2.544528 18 C 1.375640 5.978843 7.786790 6.859392 4.379808 19 C 6.830554 5.039002 4.737031 14.141378 3.860864 20 C 6.781786 4.584299 4.858233 13.431670 3.839634 21 C 6.057980 2.199269 1.323620 12.341955 3.506263 22 C 2.314645 6.420119 7.938148 7.768881 4.752061 23 C 7.359679 5.197162 4.985780 14.380966 4.327050 24 C 2.448461 6.701728 8.668216 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816338 4.038950 26 C 3.734120 7.904376 9.791100 4.832196 6.778505 27 C 2.826806 6.481374 8.615984 4.833160 5.522522 28 C 4.869351 8.763182 10.731998 3.509613 7.872062 29 C 4.210901 7.499197 9.667585 3.510463 6.815518 30 C 5.062683 8.584753 10.678206 2.592191 7.890972 31 C 6.457319 9.717783 11.828564 1.163398 9.206835 32 H 3.327860 4.926119 5.931281 10.929371 2.141607 33 H 2.988696 2.716211 4.209842 9.397865 2.164734 34 H 4.010810 3.298573 3.917845 11.028650 2.202753 35 H 2.762651 5.290664 7.049923 9.266148 2.817750 36 H 4.039092 5.459047 6.746866 11.019589 2.762498 37 H 3.254079 6.374640 7.829191 10.141306 3.496985 38 H 3.749030 1.948284 4.036739 9.602944 1.929583 39 H 5.196859 3.505227 4.760682 11.354461 2.707596 40 H 7.575110 5.862132 5.262886 14.999649 4.724600 41 H 7.517907 5.176187 5.465386 13.819751 4.711254 42 H 6.393834 3.227006 2.153619 12.953651 3.906305 43 H 3.358371 7.254966 8.677316 7.739137 5.765309 44 H 7.140338 2.102550 2.149265 12.004705 4.873284 45 H 4.093162 8.329443 10.067619 5.636277 7.080759 46 H 2.450293 5.710514 7.898868 5.654725 4.728192 47 H 5.836449 9.726275 11.636735 3.489862 8.858523 48 H 4.844871 7.624265 9.842409 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400159 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515795 6.979306 5.317815 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670685 8.285594 6.582108 4.722027 27 C 5.198005 5.745936 6.965650 5.365480 4.114060 28 C 7.343011 7.795163 9.378954 7.654599 5.969860 29 C 6.559492 7.017111 8.230591 6.632007 5.499621 30 C 7.520444 7.949023 9.357848 7.679202 6.297676 31 C 8.893682 9.271009 10.651385 8.982505 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708383 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978974 45 H 6.339482 6.861283 8.568469 6.881833 4.849363 46 H 4.542870 5.128300 6.104210 4.615574 3.705922 47 H 8.284967 8.708896 10.371856 8.626554 6.868450 48 H 7.024479 7.442756 8.469442 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094500 6.831741 4.141344 4.714047 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467783 9.228708 9.083719 25 C 4.595905 4.086202 7.275283 5.192043 4.733800 26 C 9.103091 9.074956 2.508353 10.470052 10.447743 27 C 8.047278 7.457060 2.478026 9.345290 8.832443 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615402 3.758024 10.640927 9.976631 30 C 10.408464 9.852929 4.267242 11.726632 11.228112 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602998 5.447138 5.719568 34 H 2.910732 4.164710 4.700103 4.191947 5.160253 35 H 4.557900 3.809599 4.073065 5.580081 4.970291 36 H 3.372663 2.980546 5.339610 4.158634 3.833328 37 H 4.559701 4.612161 4.325553 5.527748 5.568757 38 H 3.982592 2.870657 4.855546 5.030654 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593256 7.099255 3.973361 5.092386 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476811 4.611396 7.992605 5.951932 5.145316 45 H 9.243345 9.483324 2.740964 10.615400 10.832425 46 H 7.267093 6.483113 2.664670 8.519190 7.846957 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689681 8.684215 4.627762 10.909223 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848494 2.536774 9.743061 0.000000 25 C 2.089060 7.647816 5.229299 7.992545 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163922 27 C 7.966007 3.767662 9.666352 1.403456 7.754427 28 C 9.991048 4.412899 12.145604 2.424964 9.996016 29 C 9.120026 4.950959 10.888656 2.425607 8.716451 30 C 10.072135 5.213358 12.072662 2.799705 9.795306 31 C 11.306132 6.618451 13.332005 4.228497 10.879375 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772378 6.102532 4.616793 3.889310 34 H 2.646589 4.486130 5.144083 5.965863 4.132300 35 H 6.302706 4.869319 5.724864 4.861532 6.450921 36 H 5.962121 5.803428 4.326554 6.374327 6.414025 37 H 6.875397 4.699026 5.950028 5.372822 7.496382 38 H 3.673156 5.579500 5.078938 5.530385 3.132635 39 H 4.561117 7.205006 3.375561 7.307942 4.113681 40 H 4.628857 8.526014 2.163880 9.961492 5.923759 41 H 5.526696 9.388178 2.146381 9.745328 5.212954 42 H 1.080777 6.913455 4.802092 8.234454 3.148975 43 H 7.577629 1.081162 9.804315 2.946044 8.441356 44 H 3.134277 8.478482 5.777513 8.573165 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571473 46 H 7.305494 4.027150 8.744225 2.147713 6.984367 47 H 10.875712 5.078811 13.146373 3.409895 10.940114 48 H 9.419693 5.892391 11.023345 3.410798 8.786252 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721007 4.889215 6.811792 6.127457 6.989181 34 H 7.010730 6.408457 8.228718 7.720481 8.544535 35 H 6.183977 4.658825 7.121703 5.839237 6.976740 36 H 7.659737 6.338592 8.713613 7.572286 8.678392 37 H 6.511576 5.577247 7.608509 6.821612 7.746686 38 H 6.870221 5.151941 7.714891 6.226460 7.437771 39 H 8.702326 6.877807 9.572998 7.942248 9.238211 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132323 9.362306 12.046867 10.424758 11.728065 42 H 9.267903 8.513032 10.394503 9.725260 10.605110 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747154 8.184595 10.470865 9.027830 10.143981 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303191 3.305283 0.000000 34 H 9.906929 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053017 2.485091 4.904461 4.855809 1.774381 38 H 8.601987 4.033102 2.562089 3.473268 3.482402 39 H 10.377899 4.302692 4.507414 4.623819 3.485580 40 H 13.889907 4.520847 6.126348 4.664962 6.461759 41 H 12.858349 5.800979 6.571343 6.164228 5.526218 42 H 11.887121 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588808 5.251777 5.931969 44 H 11.133472 6.856812 4.778917 5.183879 7.047004 45 H 4.583456 6.843939 5.938117 7.036815 6.643050 46 H 4.598775 5.559549 4.387170 5.894377 3.816401 47 H 2.672886 8.958304 7.709243 9.076294 8.137523 48 H 2.673323 8.039372 6.611465 8.245441 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662397 2.400292 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497762 6.267661 4.736814 2.502194 4.302630 42 H 6.196089 7.014371 4.497941 5.229187 4.223842 43 H 6.849705 5.676357 6.556614 8.259970 9.370424 44 H 7.089796 8.242460 3.651737 4.471456 6.714681 45 H 7.968630 6.712009 7.407884 9.222117 11.204175 46 H 5.511471 4.978136 4.227654 5.849160 9.409796 47 H 9.698660 8.516815 8.751718 10.635864 13.286642 48 H 7.819848 7.242094 6.308643 7.905739 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274575 0.000000 45 H 11.589065 9.329991 2.284379 10.237040 0.000000 46 H 8.332395 7.915418 4.775616 7.386116 4.298246 47 H 13.104342 11.234553 4.719095 11.424064 2.460390 48 H 10.350174 10.114462 6.331453 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217465773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674592886 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 2834 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 3442 2649. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001001 -0.000001472 -0.000001194 2 9 0.000000639 -0.000000940 0.000000768 3 9 -0.000000598 0.000000905 0.000002147 4 8 -0.000000428 0.000000664 0.000000585 5 7 0.000000277 -0.000000339 0.000002020 6 7 0.000000000 -0.000000182 -0.000001216 7 7 -0.000000118 0.000000097 0.000002393 8 7 0.000000181 -0.000000398 0.000003521 9 7 -0.000000619 0.000000844 -0.000002723 10 6 -0.000000129 0.000000056 0.000000402 11 6 0.000000041 -0.000000174 -0.000000526 12 6 0.000000397 -0.000000537 0.000001039 13 6 -0.000000338 0.000000248 0.000000879 14 6 -0.000000373 0.000000496 -0.000001130 15 6 0.000000379 -0.000000536 -0.000000925 16 6 0.000000277 -0.000000179 0.000000882 17 6 -0.000000500 0.000001006 0.000001442 18 6 0.000000322 -0.000000689 -0.000001557 19 6 0.000000243 -0.000000049 0.000001679 20 6 -0.000000709 0.000001300 0.000001537 21 6 0.000000687 -0.000000798 0.000002574 22 6 0.000000887 -0.000001426 -0.000001509 23 6 -0.000000577 0.000000696 0.000001737 24 6 0.000000236 -0.000000330 -0.000001760 25 6 -0.000000016 0.000000367 0.000002981 26 6 0.000000598 -0.000000755 -0.000002230 27 6 -0.000000248 0.000000434 -0.000001732 28 6 0.000000259 -0.000000424 -0.000002626 29 6 -0.000000402 0.000000678 -0.000001728 30 6 -0.000000179 0.000000298 -0.000002328 31 6 -0.000000701 0.000000488 -0.000002381 32 1 0.000000438 -0.000000590 -0.000000558 33 1 0.000000458 -0.000000687 0.000000752 34 1 0.000000810 -0.000001068 0.000000870 35 1 -0.000000650 0.000000903 -0.000001129 36 1 -0.000000496 0.000000767 -0.000000776 37 1 -0.000000262 0.000000321 -0.000001786 38 1 -0.000000473 0.000000705 0.000001023 39 1 -0.000000990 0.000001442 0.000001077 40 1 0.000000297 -0.000000457 0.000001581 41 1 -0.000001217 0.000001836 0.000001794 42 1 0.000000933 -0.000001164 0.000002494 43 1 0.000001226 -0.000001896 -0.000001797 44 1 -0.000000377 0.000000719 0.000003533 45 1 0.000000840 -0.000001312 -0.000002488 46 1 -0.000000530 0.000000692 -0.000001154 47 1 0.000000429 -0.000000792 -0.000002893 48 1 -0.000000924 0.000001235 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000056 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 94 DE= 4.73D-11 DEPred=-6.26D-12 R=-7.56D+00 Trust test=-7.56D+00 RLast= 8.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00121 0.00243 0.00354 0.00396 0.00605 Eigenvalues --- 0.00729 0.01016 0.01301 0.01461 0.01519 Eigenvalues --- 0.01814 0.01905 0.01933 0.02049 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02407 Eigenvalues --- 0.02473 0.02491 0.02513 0.02788 0.04048 Eigenvalues --- 0.04867 0.05132 0.05195 0.05600 0.05640 Eigenvalues --- 0.05686 0.05790 0.06122 0.06678 0.06907 Eigenvalues --- 0.07845 0.08076 0.08477 0.09185 0.12658 Eigenvalues --- 0.14220 0.15121 0.15542 0.15960 0.15994 Eigenvalues --- 0.16000 0.16004 0.16006 0.16007 0.16011 Eigenvalues --- 0.16054 0.16083 0.16228 0.16444 0.17177 Eigenvalues --- 0.17484 0.19811 0.20696 0.21791 0.22093 Eigenvalues --- 0.22618 0.22749 0.23174 0.23867 0.24023 Eigenvalues --- 0.24492 0.24697 0.24922 0.24980 0.25015 Eigenvalues --- 0.25212 0.25631 0.25877 0.26643 0.27393 Eigenvalues --- 0.28403 0.28802 0.29805 0.31407 0.32176 Eigenvalues --- 0.32730 0.33754 0.34196 0.34373 0.34443 Eigenvalues --- 0.34454 0.34604 0.34865 0.35199 0.35340 Eigenvalues --- 0.35358 0.35383 0.35462 0.35522 0.35555 Eigenvalues --- 0.35838 0.35905 0.36024 0.36034 0.36432 Eigenvalues --- 0.37167 0.41159 0.41721 0.42328 0.42815 Eigenvalues --- 0.43672 0.44836 0.44958 0.45377 0.46005 Eigenvalues --- 0.46526 0.46719 0.47204 0.47481 0.47618 Eigenvalues --- 0.49043 0.49303 0.49774 0.50320 0.52288 Eigenvalues --- 0.52758 0.53822 0.55278 0.57095 0.60875 Eigenvalues --- 0.63323 0.67001 1.26533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-5.33531449D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27091 0.72909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 -0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 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2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 -0.00000 -0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 -0.00000 0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00000 0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.166391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626065 2 9 0 -3.561108 -1.002405 1.756597 3 9 0 -6.955651 -0.902761 -1.472372 4 8 0 -0.769953 0.268948 -1.209486 5 7 0 -2.130618 1.985610 0.760067 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849552 2.695016 -0.354478 8 7 0 -3.718482 3.485799 0.630263 9 7 0 8.607269 0.942451 -1.740270 10 6 0 -1.496285 -0.218683 -0.105504 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794984 0.471495 17 6 0 -3.418634 -0.215437 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964053 0.165433 20 6 0 -4.753960 -0.374368 -2.131857 21 6 0 -3.251882 2.459109 1.323200 22 6 0 2.408397 -1.239985 2.402976 23 6 0 -5.662020 -0.746225 -1.150354 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830400 3.583200 -0.386462 26 6 0 5.137019 -0.648870 1.222022 27 6 0 3.977535 -0.103084 -0.828209 28 6 0 6.339013 -0.258813 0.653338 29 6 0 5.174327 0.288149 -1.408383 30 6 0 6.362761 0.213457 -0.667793 31 6 0 7.599856 0.615101 -1.259171 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061073 1.186852 34 1 0 -1.753684 0.384205 1.997446 35 1 0 -0.131601 -2.137468 -1.653281 36 1 0 -1.793622 -2.675191 -1.333735 37 1 0 -0.427013 -3.514975 -0.574563 38 1 0 -0.980845 1.219557 -1.284095 39 1 0 -2.686655 0.069166 -2.520300 40 1 0 -5.989028 -1.252766 0.927832 41 1 0 -5.091592 -0.214704 -3.150117 42 1 0 -3.676763 2.036310 2.222531 43 1 0 3.091389 -1.215991 3.240744 44 1 0 -2.896494 4.326359 -1.168941 45 1 0 5.135846 -1.027344 2.239270 46 1 0 3.050998 -0.047920 -1.389650 47 1 0 7.261727 -0.321998 1.221118 48 1 0 5.196961 0.653350 -2.430192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814236 7 N 5.872960 4.588789 6.345544 2.789691 1.350728 8 N 7.093369 4.630051 5.844638 4.735676 2.188316 9 N 9.346144 12.809370 15.674216 9.416349 11.074388 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251128 9.942034 4.299520 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881790 3.502218 5.730209 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042684 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618534 11.076302 5.078464 6.592798 25 C 7.018094 5.114139 6.190375 3.988368 2.087227 26 C 4.704354 8.721707 12.391807 6.453444 7.744187 27 C 4.966229 8.020047 10.981302 4.777282 6.647916 28 C 6.078595 9.989120 13.478925 7.367907 8.762618 29 C 6.285157 9.380323 12.188467 5.947637 7.806777 30 C 6.760331 10.287817 13.389302 7.153470 8.792997 31 C 8.185126 11.673830 14.635988 8.377111 10.031836 32 H 2.798065 2.367221 6.087575 3.310515 4.052877 33 H 3.247187 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967610 6.937210 2.528889 5.178811 36 H 4.822858 3.933494 5.459604 3.119501 5.120609 37 H 3.893302 4.644337 7.088923 3.852117 5.911001 38 H 5.147891 4.565159 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076404 5.748178 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076147 6.608583 44 H 7.960989 6.115245 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960802 8.004213 46 H 4.891119 7.384434 10.043437 3.838298 5.967049 47 H 6.783149 10.857415 14.481921 8.412190 9.682653 48 H 7.108836 9.847563 12.289218 6.102618 8.102226 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692849 12.806724 0.000000 10 C 3.188371 2.945577 4.382088 10.300607 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563352 2.419066 3.596580 10.368399 1.549739 13 C 4.629671 3.311498 4.123610 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499268 4.148114 4.289139 12.852688 2.570415 17 C 5.439416 3.597750 4.422982 12.081560 2.544528 18 C 1.375641 5.978850 7.786797 6.859393 4.379810 19 C 6.830555 5.038999 4.737026 14.141383 3.860864 20 C 6.781786 4.584296 4.858231 13.431671 3.839634 21 C 6.057988 2.199269 1.323619 12.341984 3.506263 22 C 2.314644 6.420118 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701741 8.668231 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816371 4.038949 26 C 3.734122 7.904372 9.791096 4.832196 6.778504 27 C 2.826804 6.481414 8.616026 4.833160 5.522534 28 C 4.869353 8.763185 10.732002 3.509612 7.872062 29 C 4.210899 7.499240 9.667631 3.510463 6.815529 30 C 5.062683 8.584777 10.678232 2.592191 7.890978 31 C 6.457319 9.717810 11.828594 1.163398 9.206841 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988706 2.716211 4.209843 9.397886 2.164734 34 H 4.010817 3.298573 3.917844 11.028667 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039090 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141291 3.496985 38 H 3.749036 1.948286 4.036741 9.602958 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575112 5.862129 5.262881 14.999654 4.724600 41 H 7.517906 5.176184 5.465384 13.819749 4.711254 42 H 6.393841 3.227006 2.153618 12.953677 3.906305 43 H 3.358371 7.254964 8.677314 7.739141 5.765307 44 H 7.140347 2.102550 2.149266 12.004741 4.873283 45 H 4.093166 8.329423 10.067596 5.636276 7.080754 46 H 2.450287 5.710576 7.898929 5.654725 4.728211 47 H 5.836451 9.726268 11.636727 3.489861 8.858520 48 H 4.844868 7.624325 9.842473 3.491385 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515805 6.979308 5.317811 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670682 8.285593 6.582114 4.722029 27 C 5.198003 5.745965 6.965658 5.365463 4.114059 28 C 7.343012 7.795165 9.378954 7.654602 5.969861 29 C 6.559490 7.017139 8.230599 6.631990 5.499620 30 C 7.520443 7.949039 9.357852 7.679194 6.297676 31 C 8.893681 9.271027 10.651390 8.982496 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797356 7.182833 6.978976 45 H 6.339486 6.861268 8.568465 6.881848 4.849367 46 H 4.542865 5.128343 6.104222 4.615544 3.705920 47 H 8.284969 8.708891 10.371854 8.626561 6.868451 48 H 7.024475 7.442794 8.469453 6.967841 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094500 6.831748 4.141342 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083719 25 C 4.595901 4.086199 7.275290 5.192038 4.733796 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047286 7.457064 2.478026 9.345297 8.832446 28 C 10.288507 10.054786 3.777563 11.645447 11.437863 29 C 9.363064 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852930 4.267242 11.726636 11.228112 31 C 11.747815 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910734 4.164711 4.700108 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970287 36 H 3.372660 2.980545 5.339608 4.158630 3.833326 37 H 4.559700 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593257 7.099261 3.973361 5.092387 43 H 7.563117 8.277383 2.219313 8.917084 9.545820 44 H 5.476806 4.611393 7.992612 5.951926 5.145311 45 H 9.243343 9.483321 2.740965 10.615398 10.832423 46 H 7.267105 6.483121 2.664670 8.519199 7.846962 47 H 11.230663 11.092510 4.655797 12.597285 12.474851 48 H 9.689692 8.684222 4.627762 10.909232 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848507 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229294 7.992560 0.000000 26 C 8.946699 3.031410 11.056984 1.403410 9.163919 27 C 7.966045 3.767664 9.666356 1.403456 7.754470 28 C 9.991051 4.412899 12.145603 2.424964 9.996019 29 C 9.120066 4.950961 10.888660 2.425607 8.716498 30 C 10.072158 5.213359 12.072664 2.799705 9.795332 31 C 11.306159 6.618452 13.332007 4.228497 10.879406 32 H 4.796135 4.234465 4.852519 5.688891 5.923527 33 H 3.248882 3.772376 6.102532 4.616806 3.889311 34 H 2.646589 4.486130 5.144085 5.965872 4.132300 35 H 6.302706 4.869320 5.724860 4.861527 6.450921 36 H 5.962119 5.803428 4.326551 6.374323 6.414023 37 H 6.875395 4.699028 5.950026 5.372815 7.496382 38 H 3.673157 5.579497 5.078935 5.530392 3.132636 39 H 4.561118 7.205003 3.375561 7.307941 4.113680 40 H 4.628855 8.526016 2.163879 9.961496 5.923754 41 H 5.526696 9.388177 2.146381 9.745327 5.212950 42 H 1.080777 6.913453 4.802093 8.234466 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478481 5.777507 8.573180 1.081169 45 H 9.129542 2.740620 11.320888 2.164256 9.571451 46 H 7.305549 4.027153 8.744231 2.147713 6.984430 47 H 10.875705 5.078810 13.146372 3.409895 10.940106 48 H 9.419748 5.892394 11.023351 3.410798 8.786317 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721004 4.889251 6.811794 6.127491 6.989200 34 H 7.010728 6.408482 8.228721 7.720507 8.544550 35 H 6.183983 4.658805 7.121705 5.839217 6.976731 36 H 7.659742 6.338576 8.713616 7.572269 8.678384 37 H 6.511584 5.577220 7.608511 6.821585 7.746673 38 H 6.870218 5.151965 7.714891 6.226484 7.437783 39 H 8.702323 6.877810 9.572995 7.942250 9.238211 40 H 11.146307 10.185177 12.371091 11.508814 12.540436 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267899 8.513067 10.394505 9.725297 10.605132 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747150 8.184640 10.470869 9.027880 10.144009 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303211 3.305283 0.000000 34 H 9.906945 2.580051 1.778741 0.000000 35 H 8.216288 3.061735 4.281752 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485091 4.904462 4.855809 1.774381 38 H 8.602000 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485578 40 H 13.889913 4.520848 6.126349 4.664964 6.461756 41 H 12.858347 5.800981 6.571343 6.164229 5.526214 42 H 11.887145 4.723770 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588805 5.251776 5.931970 44 H 11.133505 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843944 5.938098 7.036802 6.643067 46 H 4.598775 5.559544 4.387223 5.894414 3.816366 47 H 2.672886 8.958307 7.709237 9.076290 8.137531 48 H 2.673323 8.039368 6.611510 8.245476 6.065132 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556611 8.259967 9.370427 44 H 7.089795 8.242460 3.651738 4.471454 6.714675 45 H 7.968645 6.712032 7.407872 9.222113 11.204174 46 H 5.511445 4.978092 4.227694 5.849166 9.409806 47 H 9.698667 8.516825 8.751713 10.635860 13.286642 48 H 7.819824 7.242056 6.308677 7.905744 11.833678 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418927 4.165960 9.274573 0.000000 45 H 11.589062 9.329970 2.284369 10.237017 0.000000 46 H 8.332397 7.915468 4.775623 7.386183 4.298246 47 H 13.104339 11.234546 4.719092 11.424056 2.460389 48 H 10.350175 10.114513 6.331460 8.976957 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214922101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672049209 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2760. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000980 -0.000001493 -0.000001189 2 9 0.000000671 -0.000000952 0.000000837 3 9 -0.000000516 0.000000920 0.000002172 4 8 -0.000000453 0.000000659 0.000000459 5 7 0.000000420 -0.000000413 0.000001882 6 7 0.000000122 -0.000000175 -0.000001168 7 7 -0.000000132 0.000000244 0.000002224 8 7 0.000000297 -0.000000276 0.000003348 9 7 -0.000000607 0.000000849 -0.000002725 10 6 0.000000021 0.000000079 0.000000475 11 6 0.000000126 -0.000000184 -0.000000540 12 6 0.000000424 -0.000000600 0.000000996 13 6 -0.000000105 0.000000301 0.000000926 14 6 -0.000000365 0.000000498 -0.000001092 15 6 0.000000300 -0.000000543 -0.000000931 16 6 0.000000116 -0.000000245 0.000001133 17 6 -0.000000726 0.000001041 0.000001109 18 6 0.000000438 -0.000000650 -0.000001503 19 6 0.000000022 -0.000000023 0.000001434 20 6 -0.000000832 0.000001241 0.000001656 21 6 0.000000482 -0.000000688 0.000002676 22 6 0.000000907 -0.000001401 -0.000001620 23 6 -0.000000430 0.000000720 0.000001742 24 6 0.000000168 -0.000000352 -0.000001797 25 6 -0.000000041 0.000000191 0.000003152 26 6 0.000000444 -0.000000784 -0.000002297 27 6 -0.000000303 0.000000390 -0.000001518 28 6 0.000000260 -0.000000476 -0.000002537 29 6 -0.000000523 0.000000706 -0.000001770 30 6 -0.000000202 0.000000280 -0.000002284 31 6 -0.000000523 0.000000559 -0.000002482 32 1 0.000000376 -0.000000592 -0.000000517 33 1 0.000000475 -0.000000677 0.000000743 34 1 0.000000764 -0.000001120 0.000000922 35 1 -0.000000646 0.000000921 -0.000001128 36 1 -0.000000546 0.000000761 -0.000000800 37 1 -0.000000260 0.000000315 -0.000001786 38 1 -0.000000464 0.000000735 0.000001087 39 1 -0.000000929 0.000001441 0.000001087 40 1 0.000000354 -0.000000445 0.000001598 41 1 -0.000001176 0.000001828 0.000001849 42 1 0.000000871 -0.000001227 0.000002600 43 1 0.000001218 -0.000001883 -0.000001836 44 1 -0.000000373 0.000000681 0.000003562 45 1 0.000000849 -0.000001358 -0.000002503 46 1 -0.000000516 0.000000731 -0.000001159 47 1 0.000000468 -0.000000817 -0.000002910 48 1 -0.000000907 0.000001284 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001209 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 0.000000018 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 95 DE= -4.46D-11 DEPred=-2.17D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 6.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00153 0.00257 0.00349 0.00376 0.00597 Eigenvalues --- 0.00734 0.01007 0.01233 0.01449 0.01519 Eigenvalues --- 0.01816 0.01903 0.01925 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02404 Eigenvalues --- 0.02455 0.02499 0.02511 0.02787 0.04044 Eigenvalues --- 0.04868 0.05131 0.05181 0.05567 0.05641 Eigenvalues --- 0.05686 0.05787 0.06088 0.06662 0.06922 Eigenvalues --- 0.07814 0.08060 0.08463 0.09181 0.12653 Eigenvalues --- 0.14003 0.15082 0.15532 0.15955 0.15997 Eigenvalues --- 0.16000 0.16004 0.16004 0.16007 0.16015 Eigenvalues --- 0.16058 0.16078 0.16216 0.16439 0.17177 Eigenvalues --- 0.17439 0.19829 0.20699 0.21639 0.22089 Eigenvalues --- 0.22586 0.22737 0.23189 0.23857 0.23993 Eigenvalues --- 0.24480 0.24706 0.24923 0.24975 0.25010 Eigenvalues --- 0.25220 0.25624 0.25870 0.26617 0.27398 Eigenvalues --- 0.28396 0.28784 0.29799 0.31398 0.32075 Eigenvalues --- 0.32717 0.33639 0.34198 0.34410 0.34441 Eigenvalues --- 0.34460 0.34600 0.34870 0.35240 0.35336 Eigenvalues --- 0.35357 0.35367 0.35461 0.35526 0.35554 Eigenvalues --- 0.35857 0.35911 0.36017 0.36033 0.36492 Eigenvalues --- 0.37170 0.41095 0.41766 0.42326 0.42806 Eigenvalues --- 0.43750 0.44739 0.44952 0.45356 0.45760 Eigenvalues --- 0.46461 0.46542 0.47012 0.47470 0.47623 Eigenvalues --- 0.49025 0.49294 0.49655 0.50029 0.52284 Eigenvalues --- 0.52726 0.53778 0.55198 0.57120 0.60787 Eigenvalues --- 0.63187 0.66987 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.12436113D-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= 1.53475452D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002250 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 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0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 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0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000022 0.000004 NO Predicted change in Energy=-3.851464D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626067 2 9 0 -3.561106 -1.002396 1.756603 3 9 0 -6.955655 -0.902760 -1.472360 4 8 0 -0.769954 0.268935 -1.209493 5 7 0 -2.130609 1.985611 0.760053 6 7 0 1.554259 -1.071638 0.258288 7 7 0 -1.849541 2.695011 -0.354496 8 7 0 -3.718467 3.485806 0.630244 9 7 0 8.607261 0.942478 -1.740260 10 6 0 -1.496285 -0.218688 -0.105506 11 6 0 -0.874466 -1.586282 0.302047 12 6 0 -1.374057 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892600 15 6 0 0.487234 -1.411449 0.912909 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251871 2.459117 1.323185 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830386 3.583199 -0.386483 26 6 0 5.137021 -0.648904 1.222012 27 6 0 3.977525 -0.103044 -0.828193 28 6 0 6.339015 -0.258841 0.653330 29 6 0 5.174315 0.288196 -1.408365 30 6 0 6.362756 0.213470 -0.667787 31 6 0 7.599849 0.615122 -1.259163 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322347 1.061071 1.186841 34 1 0 -1.753679 0.384211 1.997440 35 1 0 -0.131605 -2.137483 -1.653275 36 1 0 -1.793626 -2.675201 -1.333726 37 1 0 -0.427020 -3.514985 -0.574551 38 1 0 -0.980841 1.219545 -1.284105 39 1 0 -2.686658 0.069151 -2.520301 40 1 0 -5.989028 -1.252755 0.927844 41 1 0 -5.091597 -0.214717 -3.150112 42 1 0 -3.676753 2.036324 2.222518 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896477 4.326354 -1.168965 45 1 0 5.135853 -1.027412 2.239247 46 1 0 3.050984 -0.047855 -1.389625 47 1 0 7.261733 -0.322052 1.221100 48 1 0 5.196944 0.653429 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814228 7 N 5.872968 4.588791 6.345547 2.789691 1.350728 8 N 7.093377 4.630054 5.844641 4.735675 2.188316 9 N 9.346142 12.809361 15.674215 9.416344 11.074364 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594295 2.913394 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832297 2.984762 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251125 9.942034 4.299522 5.631085 19 C 6.550694 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881799 3.502221 5.730210 4.167885 1.341102 22 C 1.712962 6.009094 10.139893 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618529 11.076301 5.078463 6.592787 25 C 7.018102 5.114142 6.190379 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453449 7.744193 27 C 4.966228 8.020035 10.981299 4.777271 6.647880 28 C 6.078595 9.989118 13.478925 7.367910 8.762618 29 C 6.285155 9.380311 12.188464 5.947627 7.806739 30 C 6.760330 10.287810 13.389301 7.153466 8.792977 31 C 8.185125 11.673822 14.635987 8.377106 10.031813 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967612 6.937214 2.528889 5.178810 36 H 4.822856 3.933497 5.459607 3.119499 5.120609 37 H 3.893296 4.644338 7.088925 3.852117 5.911001 38 H 5.147897 4.565160 6.343344 0.976575 2.467266 39 H 6.424916 4.494973 4.501902 2.330641 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375713 42 H 5.775828 3.076406 5.748177 4.832375 2.128835 43 H 2.450050 6.819385 11.102009 6.076152 6.608586 44 H 7.960997 6.115248 6.626659 4.581091 3.128377 45 H 4.437414 8.710377 12.648958 6.960811 8.004236 46 H 4.891117 7.384418 10.043432 3.838277 5.966993 47 H 6.783150 10.857416 14.481922 8.412196 9.682663 48 H 7.108834 9.847548 12.289214 6.102602 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692821 12.806693 0.000000 10 C 3.188368 2.945577 4.382088 10.300600 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563345 2.419066 3.596581 10.368382 1.549739 13 C 4.629669 3.311499 4.123612 11.727958 1.531760 14 C 3.005468 5.364706 6.864314 10.069073 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148117 4.289142 12.852682 2.570415 17 C 5.439415 3.597752 4.422984 12.081558 2.544528 18 C 1.375640 5.978844 7.786791 6.859392 4.379809 19 C 6.830554 5.039002 4.737030 14.141379 3.860864 20 C 6.781786 4.584299 4.858233 13.431670 3.839634 21 C 6.057980 2.199269 1.323620 12.341957 3.506263 22 C 2.314645 6.420120 7.938149 7.768880 4.752061 23 C 7.359679 5.197162 4.985779 14.380966 4.327050 24 C 2.448461 6.701729 8.668218 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816340 4.038950 26 C 3.734119 7.904378 9.791103 4.832196 6.778505 27 C 2.826807 6.481374 8.615984 4.833160 5.522522 28 C 4.869351 8.763185 10.732002 3.509612 7.872062 29 C 4.210901 7.499198 9.667586 3.510463 6.815518 30 C 5.062683 8.584755 10.678208 2.592191 7.890972 31 C 6.457319 9.717785 11.828566 1.163398 9.206835 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988697 2.716211 4.209842 9.397866 2.164734 34 H 4.010810 3.298573 3.917845 11.028650 2.202753 35 H 2.762650 5.290664 7.049923 9.266148 2.817750 36 H 4.039092 5.459047 6.746866 11.019588 2.762498 37 H 3.254079 6.374640 7.829190 10.141306 3.496985 38 H 3.749031 1.948285 4.036739 9.602945 1.929583 39 H 5.196859 3.505227 4.760682 11.354460 2.707596 40 H 7.575110 5.862132 5.262885 14.999649 4.724600 41 H 7.517907 5.176187 5.465386 13.819750 4.711254 42 H 6.393835 3.227006 2.153619 12.953652 3.906305 43 H 3.358371 7.254967 8.677318 7.739137 5.765309 44 H 7.140338 2.102550 2.149265 12.004707 4.873284 45 H 4.093161 8.329446 10.067622 5.636276 7.080760 46 H 2.450293 5.710513 7.898867 5.654725 4.728192 47 H 5.836449 9.726278 11.636739 3.489861 8.858524 48 H 4.844871 7.624265 9.842409 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395262 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670687 8.285594 6.582107 4.722027 27 C 5.198006 5.745936 6.965650 5.365481 4.114060 28 C 7.343011 7.795165 9.378954 7.654598 5.969860 29 C 6.559492 7.017111 8.230591 6.632007 5.499622 30 C 7.520444 7.949024 9.357848 7.679201 6.297676 31 C 8.893682 9.271010 10.651385 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708383 6.236792 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339481 6.861285 8.568469 6.881831 4.849363 46 H 4.542871 5.128299 6.104210 4.615575 3.705923 47 H 8.284967 8.708898 10.371856 8.626553 6.868450 48 H 7.024479 7.442756 8.469441 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094500 6.831742 4.141344 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467783 9.228708 9.083719 25 C 4.595905 4.086202 7.275284 5.192042 4.733800 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457060 2.478026 9.345290 8.832443 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615402 3.758024 10.640927 9.976631 30 C 10.408465 9.852929 4.267242 11.726632 11.228112 31 C 11.747809 11.061667 5.696007 13.049148 12.424064 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910732 4.164710 4.700104 4.191948 5.160253 35 H 4.557900 3.809599 4.073064 5.580081 4.970290 36 H 3.372663 2.980546 5.339609 4.158634 3.833327 37 H 4.559701 4.612161 4.325553 5.527748 5.568757 38 H 3.982591 2.870656 4.855547 5.030654 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593256 7.099256 3.973361 5.092386 43 H 7.563116 8.277385 2.219312 8.917084 9.545821 44 H 5.476810 4.611396 7.992606 5.951931 5.145316 45 H 9.243346 9.483325 2.740964 10.615400 10.832426 46 H 7.267093 6.483113 2.664670 8.519189 7.846957 47 H 11.230665 11.092513 4.655797 12.597286 12.474854 48 H 9.689681 8.684215 4.627762 10.909223 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848495 2.536774 9.743061 0.000000 25 C 2.089060 7.647817 5.229299 7.992547 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163925 27 C 7.966007 3.767662 9.666351 1.403456 7.754427 28 C 9.991051 4.412899 12.145604 2.424964 9.996019 29 C 9.120026 4.950959 10.888656 2.425607 8.716452 30 C 10.072137 5.213358 12.072662 2.799705 9.795308 31 C 11.306134 6.618451 13.332005 4.228497 10.879377 32 H 4.796136 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772379 6.102532 4.616794 3.889311 34 H 2.646589 4.486131 5.144083 5.965864 4.132300 35 H 6.302706 4.869319 5.724863 4.861531 6.450921 36 H 5.962120 5.803427 4.326554 6.374326 6.414024 37 H 6.875396 4.699026 5.950027 5.372821 7.496382 38 H 3.673156 5.579500 5.078937 5.530386 3.132635 39 H 4.561117 7.205006 3.375561 7.307941 4.113681 40 H 4.628857 8.526014 2.163880 9.961493 5.923759 41 H 5.526695 9.388178 2.146381 9.745328 5.212954 42 H 1.080777 6.913456 4.802092 8.234455 3.148975 43 H 7.577630 1.081162 9.804316 2.946044 8.441357 44 H 3.134277 8.478483 5.777513 8.573166 1.081169 45 H 9.129566 2.740624 11.320889 2.164255 9.571476 46 H 7.305493 4.027150 8.744225 2.147713 6.984365 47 H 10.875716 5.078811 13.146373 3.409895 10.940117 48 H 9.419692 5.892391 11.023345 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721010 4.889215 6.811794 6.127457 6.989182 34 H 7.010732 6.408457 8.228720 7.720481 8.544536 35 H 6.183976 4.658825 7.121702 5.839237 6.976739 36 H 7.659736 6.338592 8.713612 7.572286 8.678391 37 H 6.511575 5.577248 7.608508 6.821612 7.746685 38 H 6.870223 5.151941 7.714893 6.226460 7.437772 39 H 8.702326 6.877807 9.572998 7.942247 9.238211 40 H 11.146306 10.185170 12.371090 11.508807 12.540431 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267906 8.513032 10.394505 9.725260 10.605112 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747156 8.184595 10.470868 9.027831 10.143983 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303192 3.305283 0.000000 34 H 9.906930 2.580052 1.778741 0.000000 35 H 8.216296 3.061734 4.281750 4.724170 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601988 4.033102 2.562089 3.473269 3.482402 39 H 10.377899 4.302692 4.507414 4.623819 3.485580 40 H 13.889908 4.520847 6.126348 4.664963 6.461759 41 H 12.858349 5.800979 6.571343 6.164228 5.526218 42 H 11.887122 4.723771 3.643595 2.545261 6.708987 43 H 6.627847 5.173382 4.588809 5.251778 5.931969 44 H 11.133474 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843938 5.938120 7.036818 6.643049 46 H 4.598775 5.559549 4.387169 5.894376 3.816403 47 H 2.672886 8.958304 7.709246 9.076296 8.137521 48 H 2.673323 8.039372 6.611464 8.245441 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400292 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736814 2.502194 4.302630 42 H 6.196089 7.014370 4.497941 5.229187 4.223841 43 H 6.849704 5.676357 6.556615 8.259970 9.370425 44 H 7.089796 8.242460 3.651737 4.471456 6.714681 45 H 7.968628 6.712007 7.407886 9.222117 11.204175 46 H 5.511472 4.978137 4.227653 5.849159 9.409796 47 H 9.698659 8.516813 8.751720 10.635864 13.286643 48 H 7.819848 7.242095 6.308643 7.905738 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577741 0.000000 44 H 5.418932 4.165960 9.274576 0.000000 45 H 11.589065 9.329994 2.284379 10.237043 0.000000 46 H 8.332394 7.915417 4.775616 7.386115 4.298246 47 H 13.104342 11.234556 4.719095 11.424067 2.460390 48 H 10.350174 10.114462 6.331453 8.976885 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217275691 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674402788 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.00D-15 for 3524. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000998 -0.000001511 -0.000001177 2 9 0.000000652 -0.000000945 0.000000773 3 9 -0.000000580 0.000000909 0.000002152 4 8 -0.000000409 0.000000666 0.000000563 5 7 0.000000327 -0.000000416 0.000002005 6 7 0.000000067 -0.000000178 -0.000001174 7 7 -0.000000079 0.000000170 0.000002349 8 7 0.000000288 -0.000000361 0.000003472 9 7 -0.000000698 0.000000817 -0.000002684 10 6 -0.000000104 0.000000062 0.000000402 11 6 0.000000053 -0.000000154 -0.000000531 12 6 0.000000409 -0.000000577 0.000001018 13 6 -0.000000286 0.000000270 0.000000918 14 6 -0.000000368 0.000000497 -0.000001118 15 6 0.000000369 -0.000000523 -0.000000942 16 6 0.000000239 -0.000000194 0.000000964 17 6 -0.000000564 0.000001012 0.000001345 18 6 0.000000360 -0.000000695 -0.000001566 19 6 0.000000188 -0.000000043 0.000001613 20 6 -0.000000747 0.000001285 0.000001561 21 6 0.000000589 -0.000000723 0.000002568 22 6 0.000000902 -0.000001384 -0.000001576 23 6 -0.000000538 0.000000702 0.000001740 24 6 0.000000201 -0.000000345 -0.000001762 25 6 -0.000000128 0.000000315 0.000003026 26 6 0.000000472 -0.000000766 -0.000002265 27 6 -0.000000295 0.000000389 -0.000001600 28 6 0.000000237 -0.000000512 -0.000002392 29 6 -0.000000642 0.000000684 -0.000001847 30 6 -0.000000334 0.000000243 -0.000002238 31 6 -0.000000215 0.000000651 -0.000002618 32 1 0.000000412 -0.000000591 -0.000000542 33 1 0.000000474 -0.000000681 0.000000749 34 1 0.000000795 -0.000001083 0.000000886 35 1 -0.000000649 0.000000907 -0.000001128 36 1 -0.000000512 0.000000764 -0.000000785 37 1 -0.000000260 0.000000318 -0.000001786 38 1 -0.000000480 0.000000709 0.000001051 39 1 -0.000000975 0.000001445 0.000001074 40 1 0.000000312 -0.000000454 0.000001585 41 1 -0.000001204 0.000001836 0.000001808 42 1 0.000000924 -0.000001190 0.000002522 43 1 0.000001214 -0.000001889 -0.000001803 44 1 -0.000000368 0.000000696 0.000003550 45 1 0.000000856 -0.000001308 -0.000002497 46 1 -0.000000503 0.000000699 -0.000001161 47 1 0.000000487 -0.000000783 -0.000002897 48 1 -0.000000886 0.000001258 -0.000001608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001208 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 0.000000044 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 96 DE= 4.41D-11 DEPred=-3.85D-12 R=-1.15D+01 Trust test=-1.15D+01 RLast= 6.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00128 0.00244 0.00354 0.00390 0.00604 Eigenvalues --- 0.00729 0.01016 0.01294 0.01462 0.01519 Eigenvalues --- 0.01815 0.01906 0.01932 0.02049 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02259 0.02272 0.02407 Eigenvalues --- 0.02475 0.02494 0.02514 0.02789 0.04047 Eigenvalues --- 0.04867 0.05121 0.05194 0.05597 0.05640 Eigenvalues --- 0.05686 0.05790 0.06118 0.06676 0.06908 Eigenvalues --- 0.07838 0.08073 0.08475 0.09185 0.12655 Eigenvalues --- 0.14169 0.15121 0.15540 0.15960 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16053 0.16086 0.16226 0.16446 0.17177 Eigenvalues --- 0.17478 0.19797 0.20705 0.21782 0.22089 Eigenvalues --- 0.22617 0.22746 0.23161 0.23878 0.24023 Eigenvalues --- 0.24491 0.24696 0.24921 0.24980 0.25019 Eigenvalues --- 0.25210 0.25631 0.25877 0.26628 0.27393 Eigenvalues --- 0.28410 0.28794 0.29801 0.31407 0.32171 Eigenvalues --- 0.32728 0.33763 0.34202 0.34396 0.34444 Eigenvalues --- 0.34456 0.34602 0.34865 0.35223 0.35338 Eigenvalues --- 0.35353 0.35375 0.35462 0.35525 0.35555 Eigenvalues --- 0.35850 0.35907 0.36034 0.36035 0.36465 Eigenvalues --- 0.37167 0.41284 0.41880 0.42324 0.42814 Eigenvalues --- 0.43579 0.44824 0.44963 0.45383 0.45895 Eigenvalues --- 0.46519 0.46684 0.47082 0.47471 0.47635 Eigenvalues --- 0.49039 0.49306 0.49771 0.50236 0.52286 Eigenvalues --- 0.52716 0.53823 0.55239 0.57104 0.60860 Eigenvalues --- 0.63302 0.67048 1.26580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.06826440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24342 0.75658 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 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2.07322 -0.00000 -0.00000 0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 0.00000 -0.00000 0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 -0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 -0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 -0.00000 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0.00000 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 -0.00000 -0.00000 0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 -0.00000 0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 -0.00000 0.00000 -0.00000 1.22560 D32 -3.00740 -0.00000 -0.00000 0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 -0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 0.00000 -0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 -0.00000 0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 -0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 0.00000 -0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 -0.00000 0.00000 -0.00000 -0.90204 D39 1.23886 0.00000 0.00000 -0.00000 0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 -0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.566057D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561108 -1.002403 1.756598 3 9 0 -6.955652 -0.902761 -1.472369 4 8 0 -0.769953 0.268945 -1.209488 5 7 0 -2.130616 1.985610 0.760063 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849550 2.695014 -0.354483 8 7 0 -3.718479 3.485800 0.630258 9 7 0 8.607267 0.942457 -1.740268 10 6 0 -1.496285 -0.218684 -0.105504 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374062 0.792762 1.062284 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802687 -2.538969 -0.892606 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794983 0.471496 17 6 0 -3.418635 -0.215440 -1.772592 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964051 0.165435 20 6 0 -4.753961 -0.374370 -2.131855 21 6 0 -3.251880 2.459110 1.323196 22 6 0 2.408397 -1.239987 2.402976 23 6 0 -5.662021 -0.746225 -1.150352 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830397 3.583199 -0.386467 26 6 0 5.137019 -0.648879 1.222020 27 6 0 3.977533 -0.103074 -0.828205 28 6 0 6.339014 -0.258821 0.653336 29 6 0 5.174324 0.288160 -1.408379 30 6 0 6.362760 0.213460 -0.667792 31 6 0 7.599854 0.615106 -1.259169 32 1 0 -1.534431 -2.011544 1.065255 33 1 0 -0.322352 1.061073 1.186849 34 1 0 -1.753683 0.384206 1.997444 35 1 0 -0.131602 -2.137471 -1.653279 36 1 0 -1.793623 -2.675193 -1.333733 37 1 0 -0.427015 -3.514977 -0.574560 38 1 0 -0.980844 1.219554 -1.284097 39 1 0 -2.686656 0.069162 -2.520300 40 1 0 -5.989028 -1.252763 0.927834 41 1 0 -5.091593 -0.214707 -3.150116 42 1 0 -3.676761 2.036313 2.222527 43 1 0 3.091390 -1.215993 3.240744 44 1 0 -2.896490 4.326358 -1.168947 45 1 0 5.135848 -1.027361 2.239264 46 1 0 3.050995 -0.047904 -1.389643 47 1 0 7.261729 -0.322011 1.221113 48 1 0 5.196957 0.653370 -2.430184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685753 3.058348 4.814234 7 N 5.872962 4.588790 6.345544 2.789691 1.350728 8 N 7.093371 4.630051 5.844638 4.735676 2.188317 9 N 9.346143 12.809368 15.674216 9.416348 11.074382 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594289 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251128 9.942034 4.299520 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881792 3.502219 5.730208 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042685 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076302 5.078464 6.592795 25 C 7.018096 5.114139 6.190375 3.988367 2.087227 26 C 4.704354 8.721707 12.391807 6.453445 7.744188 27 C 4.966229 8.020044 10.981301 4.777279 6.647907 28 C 6.078595 9.989120 13.478925 7.367908 8.762619 29 C 6.285157 9.380320 12.188466 5.947635 7.806767 30 C 6.760331 10.287815 13.389301 7.153469 8.792993 31 C 8.185126 11.673828 14.635988 8.377110 10.031831 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247189 3.882279 7.411394 2.563249 2.075267 34 H 3.287758 2.290738 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937211 2.528889 5.178810 36 H 4.822858 3.933494 5.459605 3.119501 5.120609 37 H 3.893301 4.644337 7.088924 3.852117 5.911001 38 H 5.147892 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775821 3.076404 5.748177 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076148 6.608584 44 H 7.960991 6.115245 6.626654 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960804 8.004219 46 H 4.891118 7.384430 10.043436 3.838293 5.967035 47 H 6.783149 10.857415 14.481921 8.412192 9.682655 48 H 7.108835 9.847559 12.289217 6.102614 8.102213 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692842 12.806717 0.000000 10 C 3.188370 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563351 2.419066 3.596581 10.368395 1.549739 13 C 4.629670 3.311498 4.123610 11.727961 1.531760 14 C 3.005466 5.364707 6.864313 10.069066 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148115 4.289140 12.852687 2.570415 17 C 5.439415 3.597750 4.422982 12.081560 2.544528 18 C 1.375640 5.978849 7.786796 6.859393 4.379810 19 C 6.830555 5.039000 4.737026 14.141382 3.860864 20 C 6.781786 4.584296 4.858230 13.431671 3.839634 21 C 6.057986 2.199269 1.323619 12.341978 3.506263 22 C 2.314644 6.420118 7.938148 7.768882 4.752060 23 C 7.359679 5.197160 4.985776 14.380967 4.327050 24 C 2.448461 6.701738 8.668228 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816364 4.038949 26 C 3.734121 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481404 8.616016 4.833160 5.522531 28 C 4.869352 8.763185 10.732003 3.509612 7.872062 29 C 4.210900 7.499230 9.667620 3.510463 6.815526 30 C 5.062683 8.584772 10.678227 2.592191 7.890976 31 C 6.457319 9.717804 11.828588 1.163398 9.206840 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988704 2.716211 4.209843 9.397881 2.164734 34 H 4.010815 3.298573 3.917844 11.028663 2.202753 35 H 2.762648 5.290665 7.049923 9.266140 2.817750 36 H 4.039090 5.459047 6.746864 11.019581 2.762498 37 H 3.254075 6.374640 7.829189 10.141294 3.496985 38 H 3.749035 1.948286 4.036740 9.602955 1.929582 39 H 5.196859 3.505226 4.760682 11.354461 2.707596 40 H 7.575112 5.862130 5.262882 14.999653 4.724600 41 H 7.517906 5.176185 5.465384 13.819749 4.711254 42 H 6.393840 3.227006 2.153619 12.953672 3.906305 43 H 3.358371 7.254965 8.677316 7.739140 5.765307 44 H 7.140345 2.102550 2.149265 12.004733 4.873283 45 H 4.093165 8.329429 10.067603 5.636276 7.080755 46 H 2.450289 5.710560 7.898914 5.654725 4.728206 47 H 5.836451 9.726271 11.636731 3.489861 8.858521 48 H 4.844869 7.624310 9.842457 3.491385 7.138915 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515803 6.979308 5.317812 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670684 8.285593 6.582112 4.722028 27 C 5.198003 5.745958 6.965656 5.365467 4.114059 28 C 7.343012 7.795165 9.378954 7.654601 5.969860 29 C 6.559490 7.017132 8.230597 6.631994 5.499621 30 C 7.520443 7.949035 9.357851 7.679196 6.297676 31 C 8.893681 9.271023 10.651389 8.982497 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069577 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645038 6.478224 41 H 5.619857 5.707832 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978975 45 H 6.339485 6.861272 8.568466 6.881844 4.849366 46 H 4.542867 5.128332 6.104219 4.615552 3.705920 47 H 8.284969 8.708893 10.371854 8.626559 6.868451 48 H 7.024476 7.442785 8.469450 6.967848 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094500 6.831747 4.141342 4.714046 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707784 1.467784 9.228710 9.083719 25 C 4.595902 4.086199 7.275288 5.192039 4.733796 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288507 10.054786 3.777563 11.645447 11.437864 29 C 9.363062 8.615405 3.758024 10.640932 9.976633 30 C 10.408468 9.852930 4.267242 11.726635 11.228112 31 C 11.747813 11.061669 5.696008 13.049151 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910733 4.164711 4.700107 4.191948 5.160254 35 H 4.557899 3.809597 4.073063 5.580079 4.970288 36 H 3.372661 2.980545 5.339608 4.158631 3.833326 37 H 4.559700 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593256 7.099260 3.973361 5.092387 43 H 7.563117 8.277383 2.219313 8.917084 9.545820 44 H 5.476807 4.611393 7.992611 5.951927 5.145311 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267102 6.483119 2.664670 8.519196 7.846960 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848504 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229295 7.992557 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163921 27 C 7.966036 3.767664 9.666355 1.403456 7.754460 28 C 9.991051 4.412899 12.145603 2.424964 9.996020 29 C 9.120057 4.950961 10.888659 2.425607 8.716487 30 C 10.072154 5.213359 12.072664 2.799705 9.795327 31 C 11.306153 6.618452 13.332006 4.228497 10.879399 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772377 6.102532 4.616803 3.889311 34 H 2.646589 4.486130 5.144084 5.965870 4.132300 35 H 6.302706 4.869320 5.724861 4.861528 6.450921 36 H 5.962119 5.803428 4.326552 6.374324 6.414023 37 H 6.875395 4.699027 5.950026 5.372816 7.496381 38 H 3.673157 5.579498 5.078936 5.530391 3.132636 39 H 4.561117 7.205004 3.375561 7.307941 4.113680 40 H 4.628855 8.526016 2.163879 9.961495 5.923755 41 H 5.526695 9.388177 2.146381 9.745327 5.212950 42 H 1.080777 6.913454 4.802092 8.234463 3.148975 43 H 7.577628 1.081162 9.804316 2.946045 8.441355 44 H 3.134276 8.478481 5.777508 8.573177 1.081169 45 H 9.129548 2.740621 11.320888 2.164256 9.571458 46 H 7.305535 4.027152 8.744230 2.147713 6.984414 47 H 10.875708 5.078810 13.146372 3.409895 10.940109 48 H 9.419735 5.892394 11.023349 3.410798 8.786301 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721006 4.889242 6.811795 6.127483 6.989196 34 H 7.010729 6.408476 8.228721 7.720501 8.544547 35 H 6.183981 4.658810 7.121704 5.839222 6.976733 36 H 7.659740 6.338580 8.713615 7.572273 8.678386 37 H 6.511582 5.577227 7.608510 6.821591 7.746676 38 H 6.870219 5.151959 7.714892 6.226478 7.437781 39 H 8.702323 6.877809 9.572996 7.942250 9.238211 40 H 11.146307 10.185175 12.371091 11.508813 12.540435 41 H 11.132322 9.362306 12.046865 10.424758 11.728063 42 H 9.267901 8.513058 10.394506 9.725288 10.605127 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747152 8.184629 10.470870 9.027868 10.144003 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303207 3.305283 0.000000 34 H 9.906942 2.580052 1.778741 0.000000 35 H 8.216290 3.061735 4.281752 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053005 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623819 3.485578 40 H 13.889912 4.520848 6.126349 4.664964 6.461757 41 H 12.858348 5.800980 6.571343 6.164229 5.526215 42 H 11.887140 4.723770 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588806 5.251777 5.931970 44 H 11.133498 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938104 7.036806 6.643062 46 H 4.598775 5.559545 4.387210 5.894405 3.816375 47 H 2.672886 8.958306 7.709239 9.076292 8.137528 48 H 2.673323 8.039369 6.611499 8.245467 6.065139 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662396 2.400290 0.000000 40 H 4.973874 6.189571 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556612 8.259968 9.370427 44 H 7.089795 8.242459 3.651738 4.471454 6.714676 45 H 7.968640 6.712026 7.407876 9.222114 11.204175 46 H 5.511451 4.978103 4.227684 5.849164 9.409804 47 H 9.698665 8.516822 8.751715 10.635861 13.286643 48 H 7.819830 7.242066 6.308669 7.905742 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577739 0.000000 44 H 5.418928 4.165960 9.274574 0.000000 45 H 11.589063 9.329977 2.284372 10.237024 0.000000 46 H 8.332396 7.915456 4.775621 7.386166 4.298246 47 H 13.104340 11.234549 4.719093 11.424059 2.460390 48 H 10.350175 10.114501 6.331458 8.976939 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215552248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672679337 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.87D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 947. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000992 -0.000001503 -0.000001180 2 9 0.000000669 -0.000000952 0.000000831 3 9 -0.000000544 0.000000917 0.000002163 4 8 -0.000000445 0.000000673 0.000000478 5 7 0.000000343 -0.000000396 0.000001924 6 7 0.000000102 -0.000000178 -0.000001175 7 7 -0.000000104 0.000000224 0.000002252 8 7 0.000000290 -0.000000311 0.000003414 9 7 -0.000000644 0.000000835 -0.000002707 10 6 -0.000000021 0.000000075 0.000000457 11 6 0.000000102 -0.000000175 -0.000000544 12 6 0.000000423 -0.000000596 0.000000999 13 6 -0.000000161 0.000000293 0.000000923 14 6 -0.000000365 0.000000500 -0.000001096 15 6 0.000000329 -0.000000534 -0.000000944 16 6 0.000000158 -0.000000223 0.000001064 17 6 -0.000000678 0.000001032 0.000001184 18 6 0.000000410 -0.000000664 -0.000001516 19 6 0.000000053 -0.000000028 0.000001473 20 6 -0.000000805 0.000001251 0.000001631 21 6 0.000000531 -0.000000714 0.000002655 22 6 0.000000900 -0.000001397 -0.000001592 23 6 -0.000000446 0.000000714 0.000001754 24 6 0.000000195 -0.000000350 -0.000001788 25 6 -0.000000047 0.000000221 0.000003091 26 6 0.000000448 -0.000000779 -0.000002295 27 6 -0.000000304 0.000000390 -0.000001529 28 6 0.000000248 -0.000000486 -0.000002505 29 6 -0.000000543 0.000000704 -0.000001788 30 6 -0.000000251 0.000000265 -0.000002263 31 6 -0.000000420 0.000000593 -0.000002530 32 1 0.000000382 -0.000000592 -0.000000518 33 1 0.000000478 -0.000000677 0.000000745 34 1 0.000000772 -0.000001113 0.000000910 35 1 -0.000000648 0.000000917 -0.000001125 36 1 -0.000000537 0.000000762 -0.000000797 37 1 -0.000000259 0.000000314 -0.000001787 38 1 -0.000000462 0.000000721 0.000001085 39 1 -0.000000944 0.000001440 0.000001086 40 1 0.000000347 -0.000000447 0.000001595 41 1 -0.000001185 0.000001830 0.000001838 42 1 0.000000887 -0.000001210 0.000002564 43 1 0.000001217 -0.000001882 -0.000001832 44 1 -0.000000375 0.000000690 0.000003556 45 1 0.000000850 -0.000001349 -0.000002504 46 1 -0.000000516 0.000000726 -0.000001161 47 1 0.000000476 -0.000000810 -0.000002911 48 1 -0.000000899 0.000001281 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000034 RMS 0.000000006 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 97 DE= -3.37D-11 DEPred=-1.57D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.93D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00155 0.00253 0.00350 0.00375 0.00598 Eigenvalues --- 0.00733 0.01010 0.01242 0.01449 0.01519 Eigenvalues --- 0.01816 0.01903 0.01926 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02173 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02404 Eigenvalues --- 0.02454 0.02501 0.02511 0.02788 0.04046 Eigenvalues --- 0.04867 0.05127 0.05184 0.05570 0.05641 Eigenvalues --- 0.05686 0.05786 0.06090 0.06663 0.06925 Eigenvalues --- 0.07812 0.08061 0.08464 0.09182 0.12650 Eigenvalues --- 0.14000 0.15095 0.15533 0.15955 0.15996 Eigenvalues --- 0.16000 0.16004 0.16004 0.16008 0.16013 Eigenvalues --- 0.16055 0.16079 0.16216 0.16444 0.17176 Eigenvalues --- 0.17437 0.19813 0.20700 0.21661 0.22089 Eigenvalues --- 0.22586 0.22741 0.23181 0.23864 0.23993 Eigenvalues --- 0.24480 0.24705 0.24923 0.24977 0.25012 Eigenvalues --- 0.25218 0.25627 0.25871 0.26615 0.27400 Eigenvalues --- 0.28408 0.28780 0.29793 0.31401 0.32094 Eigenvalues --- 0.32720 0.33666 0.34199 0.34411 0.34440 Eigenvalues --- 0.34459 0.34599 0.34870 0.35235 0.35338 Eigenvalues --- 0.35354 0.35371 0.35462 0.35525 0.35554 Eigenvalues --- 0.35857 0.35910 0.36012 0.36035 0.36496 Eigenvalues --- 0.37186 0.41130 0.41773 0.42324 0.42810 Eigenvalues --- 0.43651 0.44778 0.44944 0.45363 0.45819 Eigenvalues --- 0.46482 0.46547 0.47012 0.47468 0.47623 Eigenvalues --- 0.49032 0.49308 0.49686 0.50072 0.52287 Eigenvalues --- 0.52714 0.53790 0.55190 0.57131 0.60813 Eigenvalues --- 0.63204 0.67036 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-6.75070351D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.55320503D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-5.161803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641752 2.626066 2 9 0 -3.561107 -1.002399 1.756600 3 9 0 -6.955653 -0.902761 -1.472365 4 8 0 -0.769954 0.268940 -1.209491 5 7 0 -2.130613 1.985611 0.760058 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849546 2.695013 -0.354489 8 7 0 -3.718474 3.485802 0.630251 9 7 0 8.607264 0.942467 -1.740264 10 6 0 -1.496285 -0.218686 -0.105505 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374060 0.792763 1.062280 13 6 0 -2.971538 -0.418623 -0.465977 14 6 0 -0.802689 -2.538972 -0.892603 15 6 0 0.487235 -1.411447 0.912908 16 6 0 -3.933903 -0.794982 0.471498 17 6 0 -3.418636 -0.215443 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964049 0.165438 20 6 0 -4.753962 -0.374373 -2.131854 21 6 0 -3.251876 2.459114 1.323191 22 6 0 2.408397 -1.239990 2.402976 23 6 0 -5.662022 -0.746225 -1.150349 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830393 3.583199 -0.386475 26 6 0 5.137020 -0.648891 1.222016 27 6 0 3.977529 -0.103059 -0.828199 28 6 0 6.339014 -0.258831 0.653333 29 6 0 5.174320 0.288178 -1.408372 30 6 0 6.362758 0.213465 -0.667789 31 6 0 7.599852 0.615113 -1.259166 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322349 1.061072 1.186845 34 1 0 -1.753681 0.384209 1.997442 35 1 0 -0.131603 -2.137476 -1.653277 36 1 0 -1.793624 -2.675197 -1.333730 37 1 0 -0.427017 -3.514981 -0.574555 38 1 0 -0.980843 1.219549 -1.284101 39 1 0 -2.686657 0.069157 -2.520301 40 1 0 -5.989028 -1.252759 0.927839 41 1 0 -5.091595 -0.214712 -3.150114 42 1 0 -3.676757 2.036319 2.222523 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896485 4.326356 -1.168956 45 1 0 5.135851 -1.027386 2.239256 46 1 0 3.050990 -0.047880 -1.389634 47 1 0 7.261731 -0.322032 1.221107 48 1 0 5.196951 0.653398 -2.430174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814232 7 N 5.872965 4.588790 6.345545 2.789691 1.350728 8 N 7.093374 4.630052 5.844639 4.735676 2.188316 9 N 9.346143 12.809365 15.674216 9.416346 11.074374 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594292 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251126 9.942034 4.299521 5.631087 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881795 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592791 25 C 7.018099 5.114140 6.190377 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453447 7.744191 27 C 4.966228 8.020040 10.981300 4.777275 6.647894 28 C 6.078595 9.989119 13.478925 7.367909 8.762619 29 C 6.285156 9.380316 12.188465 5.947631 7.806754 30 C 6.760330 10.287813 13.389301 7.153468 8.792986 31 C 8.185126 11.673825 14.635988 8.377109 10.031823 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563249 2.075267 34 H 3.287761 2.290737 6.384071 3.356400 2.058564 35 H 4.398900 4.967611 6.937212 2.528889 5.178810 36 H 4.822857 3.933496 5.459606 3.119500 5.120609 37 H 3.893298 4.644337 7.088924 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775824 3.076405 5.748177 4.832375 2.128835 43 H 2.450049 6.819386 11.102009 6.076150 6.608585 44 H 7.960994 6.115246 6.626656 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960808 8.004228 46 H 4.891118 7.384424 10.043434 3.838286 5.967015 47 H 6.783149 10.857415 14.481922 8.412194 9.682659 48 H 7.108835 9.847554 12.289216 6.102608 8.102195 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692833 12.806706 0.000000 10 C 3.188369 2.945577 4.382088 10.300603 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368389 1.549739 13 C 4.629670 3.311498 4.123611 11.727960 1.531760 14 C 3.005467 5.364706 6.864313 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289141 12.852685 2.570415 17 C 5.439415 3.597751 4.422983 12.081559 2.544528 18 C 1.375640 5.978847 7.786794 6.859392 4.379809 19 C 6.830554 5.039001 4.737028 14.141381 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057983 2.199269 1.323619 12.341968 3.506263 22 C 2.314645 6.420120 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985777 14.380967 4.327050 24 C 2.448461 6.701735 8.668224 5.391895 5.480409 25 C 6.427161 1.323615 1.353480 11.816353 4.038949 26 C 3.734120 7.904377 9.791101 4.832196 6.778505 27 C 2.826805 6.481390 8.616001 4.833160 5.522526 28 C 4.869352 8.763186 10.732003 3.509613 7.872062 29 C 4.210901 7.499215 9.667604 3.510463 6.815522 30 C 5.062683 8.584765 10.678218 2.592191 7.890974 31 C 6.457319 9.717796 11.828578 1.163398 9.206838 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988701 2.716211 4.209843 9.397874 2.164734 34 H 4.010813 3.298573 3.917845 11.028657 2.202753 35 H 2.762649 5.290664 7.049923 9.266144 2.817750 36 H 4.039091 5.459047 6.746865 11.019585 2.762498 37 H 3.254077 6.374640 7.829190 10.141299 3.496985 38 H 3.749033 1.948285 4.036740 9.602951 1.929582 39 H 5.196859 3.505227 4.760682 11.354461 2.707596 40 H 7.575111 5.862130 5.262883 14.999651 4.724600 41 H 7.517907 5.176186 5.465385 13.819750 4.711254 42 H 6.393837 3.227006 2.153619 12.953663 3.906305 43 H 3.358371 7.254967 8.677317 7.739139 5.765308 44 H 7.140342 2.102550 2.149265 12.004722 4.873283 45 H 4.093163 8.329438 10.067613 5.636276 7.080758 46 H 2.450291 5.710538 7.898892 5.654725 4.728199 47 H 5.836450 9.726275 11.636735 3.489862 8.858523 48 H 4.844870 7.624289 9.842434 3.491385 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515800 6.979307 5.317813 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153292 6.670685 8.285594 6.582109 4.722028 27 C 5.198004 5.745948 6.965653 5.365473 4.114060 28 C 7.343011 7.795165 9.378954 7.654599 5.969860 29 C 6.559491 7.017122 8.230594 6.632000 5.499621 30 C 7.520443 7.949030 9.357850 7.679198 6.297676 31 C 8.893681 9.271017 10.651387 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708383 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182833 6.978975 45 H 6.339483 6.861279 8.568468 6.881838 4.849364 46 H 4.542869 5.128316 6.104215 4.615563 3.705921 47 H 8.284968 8.708896 10.371855 8.626556 6.868450 48 H 7.024477 7.442771 8.469446 6.967857 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094500 6.831745 4.141343 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467783 9.228709 9.083719 25 C 4.595903 4.086200 7.275287 5.192040 4.733798 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726633 11.228113 31 C 11.747812 11.061668 5.696007 13.049150 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910733 4.164711 4.700106 4.191948 5.160254 35 H 4.557900 3.809598 4.073063 5.580080 4.970289 36 H 3.372662 2.980546 5.339609 4.158632 3.833327 37 H 4.559701 4.612160 4.325552 5.527747 5.568756 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593256 7.099258 3.973361 5.092387 43 H 7.563116 8.277384 2.219312 8.917084 9.545821 44 H 5.476808 4.611394 7.992610 5.951928 5.145313 45 H 9.243345 9.483323 2.740965 10.615399 10.832425 46 H 7.267098 6.483116 2.664670 8.519193 7.846959 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229296 7.992553 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163924 27 C 7.966022 3.767663 9.666353 1.403456 7.754445 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120042 4.950960 10.888658 2.425607 8.716471 30 C 10.072146 5.213358 12.072663 2.799705 9.795319 31 C 11.306144 6.618451 13.332006 4.228497 10.879390 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772378 6.102532 4.616799 3.889311 34 H 2.646589 4.486130 5.144084 5.965867 4.132300 35 H 6.302706 4.869319 5.724862 4.861529 6.450921 36 H 5.962119 5.803428 4.326553 6.374325 6.414024 37 H 6.875396 4.699026 5.950027 5.372818 7.496382 38 H 3.673156 5.579500 5.078936 5.530389 3.132635 39 H 4.561117 7.205005 3.375561 7.307941 4.113680 40 H 4.628856 8.526015 2.163879 9.961494 5.923756 41 H 5.526696 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913455 4.802092 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946045 8.441356 44 H 3.134277 8.478483 5.777510 8.573172 1.081169 45 H 9.129557 2.740622 11.320889 2.164255 9.571467 46 H 7.305515 4.027151 8.744227 2.147713 6.984391 47 H 10.875712 5.078810 13.146373 3.409895 10.940114 48 H 9.419715 5.892392 11.023347 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721008 4.889229 6.811795 6.127471 6.989190 34 H 7.010730 6.408467 8.228721 7.720491 8.544542 35 H 6.183978 4.658817 7.121703 5.839229 6.976736 36 H 7.659738 6.338586 8.713613 7.572279 8.678388 37 H 6.511578 5.577237 7.608509 6.821601 7.746680 38 H 6.870222 5.151951 7.714893 6.226470 7.437777 39 H 8.702325 6.877808 9.572997 7.942249 9.238211 40 H 11.146306 10.185173 12.371090 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267904 8.513046 10.394506 9.725275 10.605120 43 H 2.929415 4.310472 4.261212 5.311819 5.293566 44 H 9.747155 8.184614 10.470870 9.027851 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305283 0.000000 34 H 9.906936 2.580052 1.778741 0.000000 35 H 8.216293 3.061735 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623819 3.485579 40 H 13.889910 4.520847 6.126348 4.664963 6.461758 41 H 12.858349 5.800980 6.571343 6.164228 5.526216 42 H 11.887132 4.723771 3.643595 2.545261 6.708987 43 H 6.627849 5.173382 4.588808 5.251777 5.931969 44 H 11.133488 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843940 5.938112 7.036812 6.643055 46 H 4.598775 5.559547 4.387190 5.894391 3.816388 47 H 2.672886 8.958305 7.709243 9.076294 8.137525 48 H 2.673323 8.039370 6.611482 8.245455 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400291 0.000000 40 H 4.973875 6.189572 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736813 2.502194 4.302630 42 H 6.196088 7.014370 4.497941 5.229188 4.223841 43 H 6.849705 5.676358 6.556614 8.259969 9.370426 44 H 7.089795 8.242460 3.651738 4.471455 6.714677 45 H 7.968635 6.712016 7.407881 9.222116 11.204175 46 H 5.511461 4.978120 4.227670 5.849162 9.409800 47 H 9.698662 8.516817 8.751718 10.635863 13.286643 48 H 7.819839 7.242080 6.308657 7.905741 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431054 7.577740 0.000000 44 H 5.418929 4.165960 9.274576 0.000000 45 H 11.589064 9.329985 2.284375 10.237035 0.000000 46 H 8.332396 7.915437 4.775618 7.386142 4.298246 47 H 13.104341 11.234553 4.719094 11.424065 2.460390 48 H 10.350175 10.114482 6.331455 8.976914 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216251132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673378221 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3397 491. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 3.82D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000996 -0.000001490 -0.000001172 2 9 0.000000696 -0.000000968 0.000000896 3 9 -0.000000419 0.000000929 0.000002198 4 8 -0.000000433 0.000000652 0.000000488 5 7 0.000000588 -0.000000416 0.000001735 6 7 0.000000219 -0.000000149 -0.000001180 7 7 -0.000000220 0.000000305 0.000002271 8 7 0.000000245 -0.000000212 0.000003324 9 7 -0.000000611 0.000000843 -0.000002723 10 6 0.000000097 0.000000121 0.000000428 11 6 0.000000117 -0.000000190 -0.000000560 12 6 0.000000404 -0.000000599 0.000001019 13 6 -0.000000019 0.000000315 0.000000963 14 6 -0.000000357 0.000000487 -0.000001099 15 6 0.000000241 -0.000000561 -0.000000888 16 6 -0.000000006 -0.000000272 0.000001174 17 6 -0.000000820 0.000001050 0.000000971 18 6 0.000000472 -0.000000659 -0.000001466 19 6 0.000000009 -0.000000020 0.000001387 20 6 -0.000000861 0.000001228 0.000001712 21 6 0.000000389 -0.000000679 0.000002719 22 6 0.000000912 -0.000001378 -0.000001706 23 6 -0.000000463 0.000000724 0.000001693 24 6 0.000000150 -0.000000354 -0.000001786 25 6 0.000000062 0.000000098 0.000003137 26 6 0.000000353 -0.000000771 -0.000002322 27 6 -0.000000300 0.000000349 -0.000001457 28 6 0.000000250 -0.000000513 -0.000002386 29 6 -0.000000665 0.000000687 -0.000001849 30 6 -0.000000263 0.000000260 -0.000002260 31 6 -0.000000352 0.000000614 -0.000002559 32 1 0.000000357 -0.000000597 -0.000000505 33 1 0.000000482 -0.000000690 0.000000739 34 1 0.000000755 -0.000001136 0.000000952 35 1 -0.000000639 0.000000929 -0.000001136 36 1 -0.000000558 0.000000763 -0.000000803 37 1 -0.000000262 0.000000321 -0.000001781 38 1 -0.000000490 0.000000729 0.000001095 39 1 -0.000000916 0.000001451 0.000001089 40 1 0.000000362 -0.000000447 0.000001596 41 1 -0.000001159 0.000001831 0.000001865 42 1 0.000000858 -0.000001254 0.000002642 43 1 0.000001191 -0.000001887 -0.000001844 44 1 -0.000000382 0.000000681 0.000003576 45 1 0.000000865 -0.000001319 -0.000002505 46 1 -0.000000489 0.000000713 -0.000001171 47 1 0.000000494 -0.000000787 -0.000002905 48 1 -0.000000879 0.000001268 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003576 RMS 0.000001209 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 0.000000044 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 98 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 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00133 0.00244 0.00353 0.00385 0.00604 Eigenvalues --- 0.00729 0.01015 0.01286 0.01461 0.01519 Eigenvalues --- 0.01815 0.01905 0.01932 0.02049 0.02060 Eigenvalues --- 0.02122 0.02129 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02259 0.02272 0.02406 Eigenvalues --- 0.02473 0.02495 0.02514 0.02790 0.04045 Eigenvalues --- 0.04866 0.05111 0.05192 0.05594 0.05640 Eigenvalues --- 0.05686 0.05787 0.06113 0.06673 0.06911 Eigenvalues --- 0.07825 0.08074 0.08474 0.09182 0.12662 Eigenvalues --- 0.14148 0.15129 0.15560 0.15958 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16019 Eigenvalues --- 0.16051 0.16082 0.16222 0.16447 0.17176 Eigenvalues --- 0.17472 0.19782 0.20709 0.21767 0.22087 Eigenvalues --- 0.22612 0.22744 0.23157 0.23900 0.24007 Eigenvalues --- 0.24487 0.24692 0.24923 0.24980 0.25019 Eigenvalues --- 0.25215 0.25630 0.25877 0.26616 0.27397 Eigenvalues --- 0.28414 0.28789 0.29794 0.31406 0.32168 Eigenvalues --- 0.32735 0.33760 0.34196 0.34425 0.34447 Eigenvalues --- 0.34481 0.34604 0.34865 0.35260 0.35340 Eigenvalues --- 0.35353 0.35376 0.35464 0.35529 0.35556 Eigenvalues --- 0.35866 0.35919 0.36035 0.36058 0.36551 Eigenvalues --- 0.37188 0.41186 0.41872 0.42321 0.42815 Eigenvalues --- 0.43589 0.44815 0.45026 0.45370 0.45925 Eigenvalues --- 0.46510 0.46576 0.47030 0.47461 0.47658 Eigenvalues --- 0.49056 0.49298 0.49760 0.50047 0.52295 Eigenvalues --- 0.52596 0.53822 0.55155 0.57123 0.60878 Eigenvalues --- 0.63212 0.67089 1.26508 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.51241631D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.33077696D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006328 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 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0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01079 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.193023D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641712 2.626066 2 9 0 -3.561116 -1.002424 1.756585 3 9 0 -6.955638 -0.902768 -1.472405 4 8 0 -0.769949 0.268982 -1.209463 5 7 0 -2.130642 1.985608 0.760102 6 7 0 1.554269 -1.071631 0.258283 7 7 0 -1.849578 2.695031 -0.354432 8 7 0 -3.718531 3.485771 0.630300 9 7 0 8.607290 0.942379 -1.740298 10 6 0 -1.496286 -0.218667 -0.105493 11 6 0 -0.874459 -1.586264 0.302039 12 6 0 -1.374077 0.792763 1.062310 13 6 0 -2.971535 -0.418611 -0.465980 14 6 0 -0.802675 -2.538939 -0.892624 15 6 0 0.487240 -1.411430 0.912903 16 6 0 -3.933904 -0.794992 0.471483 17 6 0 -3.418624 -0.215415 -1.772595 18 6 0 2.653133 -0.967855 1.079329 19 6 0 -5.274813 -0.964066 0.165410 20 6 0 -4.753946 -0.374351 -2.131869 21 6 0 -3.251921 2.459081 1.323229 22 6 0 2.408397 -1.239955 2.402976 23 6 0 -5.662010 -0.746226 -1.150377 24 6 0 3.939752 -0.572674 0.493810 25 6 0 -2.830441 3.583199 -0.386416 26 6 0 5.137017 -0.648804 1.222041 27 6 0 3.977558 -0.103167 -0.828243 28 6 0 6.339014 -0.258765 0.653351 29 6 0 5.174352 0.288047 -1.408424 30 6 0 6.362776 0.213420 -0.667810 31 6 0 7.599874 0.615045 -1.259194 32 1 0 -1.534423 -2.011543 1.065244 33 1 0 -0.322370 1.061082 1.186882 34 1 0 -1.753696 0.384192 1.997464 35 1 0 -0.131593 -2.137427 -1.653293 36 1 0 -1.793610 -2.675165 -1.333752 37 1 0 -0.426996 -3.514948 -0.574590 38 1 0 -0.980853 1.219589 -1.284065 39 1 0 -2.686643 0.069202 -2.520295 40 1 0 -5.989029 -1.252793 0.927800 41 1 0 -5.091573 -0.214678 -3.150130 42 1 0 -3.676803 2.036264 2.222551 43 1 0 3.091387 -1.215958 3.240747 44 1 0 -2.896539 4.326367 -1.168886 45 1 0 5.135835 -1.027208 2.239315 46 1 0 3.051029 -0.048054 -1.389702 47 1 0 7.261720 -0.321897 1.221151 48 1 0 5.196997 0.653182 -2.430256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549435 4.266677 6.301180 0.000000 5 N 4.998483 3.459418 6.050404 2.945755 0.000000 6 N 2.562240 5.330747 8.685753 3.058352 4.814260 7 N 5.872935 4.588783 6.345539 2.789693 1.350727 8 N 7.093344 4.630032 5.844613 4.735672 2.188317 9 N 9.346146 12.809394 15.674216 9.416362 11.074453 10 C 3.816976 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110418 6.371543 2.395308 3.813933 12 C 3.594263 2.913393 6.360301 2.408375 1.444506 13 C 4.996784 2.372391 4.137677 2.423331 2.826773 14 C 3.952545 4.121672 6.393133 2.825930 4.996651 15 C 1.749683 4.155511 7.832297 2.984753 4.291447 16 C 5.232138 1.354064 3.594605 3.737410 3.326679 17 C 6.231263 3.618674 3.615665 2.750861 3.594156 18 C 2.537153 6.251141 9.942035 4.299515 5.631105 19 C 6.550695 2.338818 2.347630 4.868724 4.352017 20 C 7.391090 4.115507 2.358296 4.139679 4.562305 21 C 5.881767 3.502202 5.730193 4.167882 1.341103 22 C 1.712961 6.009104 10.139893 5.042667 5.805701 23 C 7.502192 3.595807 1.342266 4.996639 4.856276 24 C 3.976362 7.618550 11.076302 5.078465 6.592829 25 C 7.018068 5.114126 6.190357 3.988366 2.087228 26 C 4.704354 8.721714 12.391805 6.453433 7.744183 27 C 4.966232 8.020075 10.981305 4.777305 6.648001 28 C 6.078596 9.989131 13.478923 7.367901 8.762630 29 C 6.285160 9.380352 12.188469 5.947661 7.806865 30 C 6.760333 10.287838 13.389302 7.153478 8.793050 31 C 8.185128 11.673853 14.635988 8.377123 10.031896 32 H 2.798069 2.367225 6.087578 3.310515 4.052875 33 H 3.247159 3.882280 7.411394 2.563244 2.075267 34 H 3.287733 2.290741 6.384078 3.356399 2.058564 35 H 4.398912 4.967608 6.937196 2.528891 5.178812 36 H 4.822868 3.933487 5.459592 3.119508 5.120607 37 H 3.893323 4.644337 7.088916 3.852118 5.911001 38 H 5.147870 4.565157 6.343337 0.976575 2.467269 39 H 6.424904 4.494974 4.501901 2.330645 3.839629 40 H 6.968561 2.577660 2.611099 5.841446 5.040091 41 H 8.343922 5.199874 2.600570 4.761989 5.375712 42 H 5.775797 3.076383 5.748162 4.832370 2.128835 43 H 2.450047 6.819393 11.102009 6.076128 6.608570 44 H 7.960964 6.115232 6.626632 4.581091 3.128377 45 H 4.437414 8.710373 12.648955 6.960781 8.004175 46 H 4.891122 7.384470 10.043443 3.838342 5.967172 47 H 6.783149 10.857421 14.481917 8.412178 9.682644 48 H 7.108839 9.847599 12.289222 6.102654 8.102347 6 7 8 9 10 6 N 0.000000 7 N 5.113643 0.000000 8 N 6.979308 2.255649 0.000000 9 N 7.602346 10.692919 12.806813 0.000000 10 C 3.188380 2.945577 4.382080 10.300625 0.000000 11 C 2.483038 4.439741 5.824263 10.023409 1.556622 12 C 3.563375 2.419066 3.596580 10.368447 1.549739 13 C 4.629676 3.311494 4.123594 11.727974 1.531760 14 C 3.005455 5.364708 6.864302 10.069040 2.546435 15 C 1.297128 4.891818 6.461498 8.860875 2.528674 16 C 5.499276 4.148109 4.289119 12.852704 2.570415 17 C 5.439416 3.597748 4.422966 12.081563 2.544528 18 C 1.375641 5.978863 7.786816 6.859393 4.379813 19 C 6.830560 5.038994 4.737002 14.141394 3.860864 20 C 6.781785 4.584293 4.858210 13.431670 3.839634 21 C 6.058011 2.199269 1.323619 12.342061 3.506256 22 C 2.314644 6.420107 7.938143 7.768885 4.752052 23 C 7.359681 5.197155 4.985752 14.380971 4.327050 24 C 2.448460 6.701772 8.668270 5.391896 5.480419 25 C 6.427189 1.323615 1.353480 11.816455 4.038945 26 C 3.734126 7.904366 9.791098 4.832196 6.778501 27 C 2.826798 6.481506 8.616125 4.833160 5.522560 28 C 4.869355 8.763195 10.732022 3.509613 7.872064 29 C 4.210895 7.499338 9.667740 3.510464 6.815556 30 C 5.062682 8.584833 10.678302 2.592191 7.890993 31 C 6.457318 9.717875 11.828675 1.163398 9.206858 32 H 3.327858 4.926118 5.931270 10.929368 2.141607 33 H 2.988735 2.716211 4.209847 9.397942 2.164734 34 H 4.010837 3.298573 3.917844 11.028712 2.202755 35 H 2.762639 5.290668 7.049914 9.266113 2.817749 36 H 4.039082 5.459048 6.746847 11.019556 2.762499 37 H 3.254057 6.374641 7.829178 10.141251 3.496985 38 H 3.749049 1.948289 4.036738 9.602993 1.929581 39 H 5.196857 3.505227 4.760671 11.354460 2.707597 40 H 7.575119 5.862123 5.262857 14.999669 4.724601 41 H 7.517902 5.176182 5.465365 13.819741 4.711254 42 H 6.393862 3.227006 2.153619 12.953752 3.906297 43 H 3.358371 7.254949 8.677308 7.739149 5.765298 44 H 7.140370 2.102550 2.149265 12.004831 4.873279 45 H 4.093175 8.329381 10.067557 5.636275 7.080741 46 H 2.450276 5.710713 7.899067 5.654725 4.728253 47 H 5.836455 9.726257 11.636724 3.489861 8.858516 48 H 4.844861 7.624461 9.842621 3.491386 7.138955 11 12 13 14 15 11 C 0.000000 12 C 2.547038 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062967 0.000000 15 C 1.502646 2.888822 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834936 4.485685 17 C 3.557543 3.637758 1.395859 3.607811 4.888572 18 C 3.664766 4.395280 5.858885 4.277792 2.217103 19 C 4.446225 4.371112 2.449747 4.857949 5.827533 20 C 4.737412 4.794627 2.440110 4.672656 6.149489 21 C 4.802079 2.524082 3.400146 5.990743 5.397272 22 C 3.912928 4.498493 6.152169 4.781142 2.437327 23 C 5.073049 5.064666 2.795423 5.185884 6.520192 24 C 4.923491 5.515830 6.979314 5.317801 3.577567 25 C 5.569846 3.465015 4.005087 6.469053 6.135271 26 C 6.153298 6.670680 8.285591 6.582124 4.722032 27 C 5.197997 5.746031 6.965675 5.365422 4.114056 28 C 7.343015 7.795174 9.378954 7.654604 5.969863 29 C 6.559484 7.017206 8.230616 6.631949 5.499618 30 C 7.520441 7.949079 9.357861 7.679174 6.297675 31 C 8.893679 9.271072 10.651401 8.982473 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185115 2.616075 34 H 2.744125 1.088832 2.862897 4.219211 3.069581 35 H 2.163089 4.183812 3.525523 1.090954 2.737771 36 H 2.169414 4.235994 2.689344 1.093208 3.441912 37 H 2.165300 4.704549 4.009212 1.093104 2.733725 38 H 3.224881 2.417081 2.704770 3.783055 3.728837 39 H 3.740340 3.883481 2.130572 3.605696 4.904350 40 H 5.163488 5.049770 3.426916 5.645032 6.478229 41 H 5.619855 5.707833 3.426486 5.375236 7.004542 42 H 4.966307 2.862691 3.708370 6.236778 5.562465 43 H 4.949855 5.359190 7.150847 5.830845 3.498378 44 H 6.419628 4.447749 4.797344 7.182827 6.978977 45 H 6.339496 6.861239 8.568458 6.881880 4.849374 46 H 4.542854 5.128440 6.104248 4.615477 3.705913 47 H 8.284974 8.708885 10.371850 8.626574 6.868455 48 H 7.024466 7.442883 8.469476 6.967784 6.133607 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617282 6.750250 0.000000 19 C 1.385749 2.785996 7.980450 0.000000 20 C 2.761675 1.391913 8.094990 2.428283 0.000000 21 C 3.432136 4.094489 6.831767 4.141324 4.714034 22 C 6.644806 7.241495 1.373309 8.007155 8.521341 23 C 2.370476 2.387822 8.611755 1.388766 1.387875 24 C 7.876826 7.707783 1.467783 9.228718 9.083717 25 C 4.595887 4.086187 7.275306 5.192021 4.733781 26 C 9.103094 9.074947 2.508354 10.470055 10.447736 27 C 8.047306 7.457071 2.478026 9.345311 8.832448 28 C 10.288512 10.054781 3.777564 11.645450 11.437858 29 C 9.363085 8.615413 3.758024 10.640948 9.976635 30 C 10.408483 9.852931 4.267243 11.726645 11.228110 31 C 11.747830 11.061671 5.696008 13.049163 12.424063 32 H 2.755006 3.850924 4.315682 3.987157 4.823615 33 H 4.123104 4.469311 3.603022 5.447139 5.719567 34 H 2.910739 4.164717 4.700122 4.191955 5.160260 35 H 4.557892 3.809585 4.073060 5.580069 4.970274 36 H 3.372652 2.980541 5.339605 4.158619 3.833318 37 H 4.559697 4.612155 4.325543 5.527742 5.568750 38 H 3.982587 2.870650 4.855552 5.030648 4.182780 39 H 3.354583 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648186 1.083839 3.414479 41 H 3.846172 2.167108 8.856413 3.404109 1.084593 42 H 3.338914 4.593246 7.099279 3.973342 5.092374 43 H 7.563118 8.277375 2.219313 8.917087 9.545814 44 H 5.476792 4.611380 7.992628 5.951908 5.145294 45 H 9.243340 9.483312 2.740968 10.615397 10.832417 46 H 7.267132 6.483134 2.664670 8.519218 7.846969 47 H 11.230665 11.092502 4.655797 12.597286 12.474844 48 H 9.689719 8.684233 4.627762 10.909251 10.008303 21 22 23 24 25 21 C 0.000000 22 C 6.847476 0.000000 23 C 4.711820 8.831849 0.000000 24 C 7.848543 2.536775 9.743065 0.000000 25 C 2.089060 7.647806 5.229278 7.992595 0.000000 26 C 8.946701 3.031407 11.056982 1.403410 9.163916 27 C 7.966135 3.767669 9.666363 1.403456 7.754569 28 C 9.991069 4.412899 12.145602 2.424965 9.996035 29 C 9.120164 4.950966 10.888666 2.425607 8.716607 30 C 10.072221 5.213362 12.072667 2.799706 9.795398 31 C 11.306230 6.618455 13.332010 4.228498 10.879483 32 H 4.796126 4.234467 4.852523 5.688890 5.923522 33 H 3.248886 3.772366 6.102532 4.616838 3.889313 34 H 2.646589 4.486125 5.144091 5.965896 4.132300 35 H 6.302699 4.869324 5.724848 4.861517 6.450916 36 H 5.962104 5.803432 4.326541 6.374314 6.414014 37 H 6.875386 4.699036 5.950020 5.372796 7.496376 38 H 3.673155 5.579484 5.078931 5.530406 3.132635 39 H 4.561111 7.204992 3.375561 7.307936 4.113672 40 H 4.628837 8.526024 2.163879 9.961506 5.923737 41 H 5.526684 9.388169 2.146381 9.745321 5.212936 42 H 1.080777 6.913452 4.802077 8.234501 3.148975 43 H 7.577621 1.081162 9.804315 2.946049 8.441342 44 H 3.134276 8.478472 5.777489 8.573215 1.081169 45 H 9.129506 2.740614 11.320885 2.164256 9.571409 46 H 7.305675 4.027159 8.744242 2.147713 6.984573 47 H 10.875702 5.078807 13.146369 3.409895 10.940098 48 H 9.419879 5.892400 11.023360 3.410798 8.786468 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811003 6.132628 8.076689 7.510979 8.385684 33 H 5.721001 4.889334 6.811806 6.127573 6.989249 34 H 7.010727 6.408542 8.228730 7.720568 8.544588 35 H 6.183995 4.658759 7.121709 5.839172 6.976711 36 H 7.659752 6.338539 8.713618 7.572231 8.678366 37 H 6.511597 5.577157 7.608512 6.821521 7.746640 38 H 6.870210 5.152018 7.714893 6.226538 7.437811 39 H 8.702313 6.877813 9.572987 7.942253 9.238208 40 H 11.146312 10.185194 12.371098 11.508832 12.540449 41 H 11.132313 9.362303 12.046856 10.424753 11.728056 42 H 9.267903 8.513151 10.394525 9.725388 10.605192 43 H 2.929409 4.310485 4.261211 5.311833 5.293575 44 H 9.747147 8.184742 10.470885 9.027994 10.144078 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303264 3.305283 0.000000 34 H 9.906988 2.580051 1.778741 0.000000 35 H 8.216264 3.061735 4.281758 4.724173 0.000000 36 H 9.953320 2.502549 4.741063 4.523081 1.775829 37 H 9.052965 2.485091 4.904466 4.855810 1.774381 38 H 8.602033 4.033101 2.562089 3.473271 3.482403 39 H 10.377897 4.302696 4.507413 4.623825 3.485568 40 H 13.889927 4.520852 6.126350 4.664970 6.461747 41 H 12.858340 5.800983 6.571341 6.164235 5.526200 42 H 11.887214 4.723757 3.643598 2.545259 6.708977 43 H 6.627858 5.173383 4.588792 5.251768 5.931975 44 H 11.133587 6.856806 4.778919 5.183879 7.047000 45 H 4.583454 6.843954 5.938062 7.036774 6.643100 46 H 4.598775 5.559534 4.387344 5.894499 3.816286 47 H 2.672886 8.958312 7.709230 9.076285 8.137546 48 H 2.673324 8.039359 6.611616 8.245556 6.065067 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662393 2.400286 0.000000 40 H 4.973862 6.189567 6.007233 4.954068 0.000000 41 H 4.497753 6.267653 4.736807 2.502193 4.302630 42 H 6.196068 7.014356 4.497939 5.229181 4.223821 43 H 6.849709 5.676369 6.556596 8.259955 9.370434 44 H 7.089787 8.242454 3.651737 4.471445 6.714657 45 H 7.968675 6.712079 7.407845 9.222102 11.204177 46 H 5.511385 4.977993 4.227783 5.849176 9.409828 47 H 9.698680 8.516843 8.751702 10.635849 13.286647 48 H 7.819769 7.241968 6.308755 7.905752 11.833700 41 42 43 44 45 41 H 0.000000 42 H 5.994498 0.000000 43 H 10.431045 7.577734 0.000000 44 H 5.418910 4.165961 9.274561 0.000000 45 H 11.589055 9.329937 2.284352 10.236973 0.000000 46 H 8.332396 7.915584 4.775635 7.386330 4.298247 47 H 13.104328 11.234545 4.719088 11.424047 2.460388 48 H 10.350172 10.114635 6.331473 8.977118 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865653 0.0628934 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213570107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670696585 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2215. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2215. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 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 0.000000905 -0.000001539 -0.000001253 2 9 0.000000533 -0.000000901 0.000000519 3 9 -0.000001116 0.000000857 0.000002007 4 8 -0.000000520 0.000000735 0.000000150 5 7 -0.000000583 -0.000000319 0.000002276 6 7 -0.000000134 -0.000000281 -0.000001012 7 7 0.000000357 -0.000000078 0.000002057 8 7 0.000000436 -0.000000486 0.000003357 9 7 -0.000000772 0.000000795 -0.000002647 10 6 -0.000000306 -0.000000179 0.000000845 11 6 0.000000106 -0.000000048 -0.000000541 12 6 0.000000611 -0.000000486 0.000000852 13 6 -0.000000497 0.000000277 0.000000648 14 6 -0.000000410 0.000000426 -0.000001042 15 6 0.000000559 -0.000000474 -0.000001082 16 6 0.000000689 -0.000000159 0.000001110 17 6 -0.000000351 0.000001033 0.000001699 18 6 0.000000207 -0.000000575 -0.000001631 19 6 -0.000000018 -0.000000032 0.000001552 20 6 -0.000000815 0.000001241 0.000001477 21 6 0.000001171 -0.000000857 0.000002653 22 6 0.000000950 -0.000001488 -0.000001306 23 6 0.000000028 0.000000767 0.000001930 24 6 0.000000270 -0.000000388 -0.000001867 25 6 -0.000000478 0.000000523 0.000003354 26 6 0.000000683 -0.000000751 -0.000002286 27 6 -0.000000429 0.000000452 -0.000001614 28 6 0.000000185 -0.000000462 -0.000002672 29 6 -0.000000255 0.000000720 -0.000001603 30 6 -0.000000251 0.000000246 -0.000002257 31 6 -0.000000383 0.000000634 -0.000002579 32 1 0.000000442 -0.000000575 -0.000000525 33 1 0.000000440 -0.000000605 0.000000795 34 1 0.000000715 -0.000001131 0.000000757 35 1 -0.000000655 0.000000924 -0.000001097 36 1 -0.000000499 0.000000754 -0.000000793 37 1 -0.000000253 0.000000308 -0.000001822 38 1 -0.000000321 0.000000785 0.000001079 39 1 -0.000000951 0.000001409 0.000001137 40 1 0.000000365 -0.000000458 0.000001641 41 1 -0.000001249 0.000001830 0.000001791 42 1 0.000000838 -0.000001057 0.000002388 43 1 0.000001337 -0.000001845 -0.000001843 44 1 -0.000000341 0.000000667 0.000003514 45 1 0.000000783 -0.000001418 -0.000002473 46 1 -0.000000541 0.000000743 -0.000001149 47 1 0.000000453 -0.000000825 -0.000002934 48 1 -0.000000936 0.000001292 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003514 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000103 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 99 DE= 1.00D-11 DEPred=-2.19D-11 R=-4.56D-01 Trust test=-4.56D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00142 0.00264 0.00345 0.00384 0.00601 Eigenvalues --- 0.00733 0.01011 0.01254 0.01457 0.01519 Eigenvalues --- 0.01818 0.01905 0.01931 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02406 Eigenvalues --- 0.02464 0.02502 0.02514 0.02787 0.04041 Eigenvalues --- 0.04867 0.05112 0.05181 0.05576 0.05641 Eigenvalues --- 0.05686 0.05785 0.06086 0.06661 0.06939 Eigenvalues --- 0.07818 0.08059 0.08465 0.09183 0.12659 Eigenvalues --- 0.14039 0.15103 0.15518 0.15958 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16014 Eigenvalues --- 0.16056 0.16085 0.16220 0.16452 0.17184 Eigenvalues --- 0.17455 0.19803 0.20731 0.21677 0.22088 Eigenvalues --- 0.22594 0.22742 0.23155 0.23852 0.24022 Eigenvalues --- 0.24468 0.24705 0.24930 0.24979 0.25017 Eigenvalues --- 0.25205 0.25625 0.25875 0.26603 0.27399 Eigenvalues --- 0.28424 0.28770 0.29780 0.31405 0.32119 Eigenvalues --- 0.32722 0.33697 0.34203 0.34397 0.34441 Eigenvalues --- 0.34458 0.34598 0.34867 0.35231 0.35340 Eigenvalues --- 0.35355 0.35375 0.35461 0.35520 0.35554 Eigenvalues --- 0.35861 0.35911 0.36011 0.36036 0.36488 Eigenvalues --- 0.37189 0.41208 0.41797 0.42322 0.42802 Eigenvalues --- 0.43642 0.44746 0.44998 0.45398 0.45920 Eigenvalues --- 0.46524 0.46619 0.47083 0.47468 0.47630 Eigenvalues --- 0.49062 0.49304 0.49772 0.50247 0.52302 Eigenvalues --- 0.52753 0.53809 0.55200 0.57147 0.60844 Eigenvalues --- 0.63248 0.67046 1.26518 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-1.29469926D-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: 0.33458 0.66542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004376 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 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0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 0.00000 -0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 -0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 -0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 -0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 -0.00000 0.00000 -0.00000 3.12582 D5 -2.85076 0.00000 0.00001 0.00000 0.00001 -2.85075 D6 -0.76639 0.00000 0.00001 0.00000 0.00001 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0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88126 0.00000 0.00002 0.00000 0.00002 1.88128 D64 -1.24757 0.00000 0.00002 0.00000 0.00002 -1.24755 D65 -2.23669 0.00000 0.00002 0.00000 0.00002 -2.23667 D66 0.91766 0.00000 0.00002 0.00000 0.00002 0.91768 D67 -0.15298 0.00000 0.00002 0.00000 0.00002 -0.15296 D68 3.00137 0.00000 0.00002 0.00000 0.00002 3.00139 D69 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 -0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 -0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 -0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 -0.00000 0.00001 -0.00000 0.00001 -3.12595 D87 3.13003 -0.00000 -0.00000 -0.00000 -0.00000 3.13003 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96460 0.00000 0.00005 -0.00000 0.00005 -2.96456 D90 0.17925 0.00000 0.00005 -0.00000 0.00005 0.17929 D91 0.19225 0.00000 0.00005 -0.00000 0.00005 0.19230 D92 -2.94708 0.00000 0.00005 -0.00000 0.00005 -2.94703 D93 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02350 0.00000 0.00001 -0.00000 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00001 -0.00000 0.00001 -3.12034 D105 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01079 -0.00000 -0.00000 0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-5.111164D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626065 2 9 0 -3.561109 -1.002410 1.756595 3 9 0 -6.955650 -0.902761 -1.472375 4 8 0 -0.769953 0.268951 -1.209484 5 7 0 -2.130620 1.985609 0.760070 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849554 2.695017 -0.354474 8 7 0 -3.718485 3.485798 0.630268 9 7 0 8.607271 0.942445 -1.740273 10 6 0 -1.496286 -0.218682 -0.105503 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374065 0.792761 1.062288 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802685 -2.538964 -0.892610 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418634 -0.215434 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165430 20 6 0 -4.753959 -0.374365 -2.131858 21 6 0 -3.251885 2.459107 1.323203 22 6 0 2.408397 -1.239983 2.402975 23 6 0 -5.662019 -0.746224 -1.150356 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830402 3.583201 -0.386457 26 6 0 5.137018 -0.648861 1.222025 27 6 0 3.977537 -0.103095 -0.828213 28 6 0 6.339013 -0.258806 0.653340 29 6 0 5.174329 0.288136 -1.408389 30 6 0 6.362763 0.213454 -0.667795 31 6 0 7.599858 0.615096 -1.259174 32 1 0 -1.534430 -2.011545 1.065253 33 1 0 -0.322355 1.061073 1.186856 34 1 0 -1.753687 0.384203 1.997447 35 1 0 -0.131601 -2.137464 -1.653282 36 1 0 -1.793621 -2.675189 -1.333737 37 1 0 -0.427011 -3.514973 -0.574566 38 1 0 -0.980846 1.219560 -1.284091 39 1 0 -2.686654 0.069171 -2.520299 40 1 0 -5.989028 -1.252770 0.927828 41 1 0 -5.091590 -0.214699 -3.150118 42 1 0 -3.676767 2.036307 2.222533 43 1 0 3.091389 -1.215989 3.240744 44 1 0 -2.896496 4.326361 -1.168935 45 1 0 5.135845 -1.027325 2.239276 46 1 0 3.051002 -0.047938 -1.389657 47 1 0 7.261726 -0.321982 1.221123 48 1 0 5.196965 0.653329 -2.430200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998507 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814238 7 N 5.872958 4.588790 6.345543 2.789691 1.350727 8 N 7.093367 4.630053 5.844638 4.735676 2.188317 9 N 9.346144 12.809372 15.674216 9.416350 11.074394 10 C 3.816988 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594285 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326683 17 C 6.231270 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251130 9.942035 4.299520 5.631091 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881788 3.502220 5.730208 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078464 6.592800 25 C 7.018091 5.114140 6.190375 3.988368 2.087227 26 C 4.704354 8.721707 12.391807 6.453442 7.744184 27 C 4.966229 8.020050 10.981302 4.777285 6.647926 28 C 6.078595 9.989121 13.478925 7.367906 8.762618 29 C 6.285157 9.380326 12.188467 5.947640 7.806786 30 C 6.760331 10.287819 13.389302 7.153471 8.793002 31 C 8.185127 11.673833 14.635988 8.377113 10.031841 32 H 2.798065 2.367221 6.087576 3.310515 4.052878 33 H 3.247184 3.882279 7.411393 2.563249 2.075267 34 H 3.287755 2.290738 6.384071 3.356400 2.058564 35 H 4.398903 4.967609 6.937209 2.528889 5.178810 36 H 4.822859 3.933492 5.459603 3.119502 5.120609 37 H 3.893304 4.644336 7.088923 3.852117 5.911001 38 H 5.147889 4.565160 6.343342 0.976575 2.467267 39 H 6.424913 4.494973 4.501902 2.330642 3.839626 40 H 6.968556 2.577659 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375711 42 H 5.775818 3.076406 5.748178 4.832376 2.128835 43 H 2.450049 6.819388 11.102009 6.076145 6.608582 44 H 7.960986 6.115246 6.626653 4.581092 3.128377 45 H 4.437414 8.710373 12.648957 6.960799 8.004207 46 H 4.891119 7.384438 10.043438 3.838304 5.967063 47 H 6.783149 10.857415 14.481920 8.412188 9.682650 48 H 7.108836 9.847567 12.289218 6.102622 8.102240 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692854 12.806731 0.000000 10 C 3.188372 2.945577 4.382088 10.300609 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563355 2.419066 3.596581 10.368404 1.549739 13 C 4.629671 3.311497 4.123611 11.727964 1.531760 14 C 3.005464 5.364707 6.864313 10.069062 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499269 4.148115 4.289140 12.852690 2.570415 17 C 5.439416 3.597749 4.422982 12.081560 2.544528 18 C 1.375640 5.978850 7.786798 6.859393 4.379810 19 C 6.830556 5.039000 4.737027 14.141384 3.860864 20 C 6.781787 4.584295 4.858230 13.431671 3.839634 21 C 6.057990 2.199269 1.323619 12.341990 3.506263 22 C 2.314644 6.420116 7.938147 7.768883 4.752059 23 C 7.359680 5.197159 4.985776 14.380968 4.327050 24 C 2.448461 6.701743 8.668234 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816377 4.038949 26 C 3.734122 7.904369 9.791093 4.832196 6.778503 27 C 2.826803 6.481424 8.616036 4.833160 5.522537 28 C 4.869353 8.763184 10.732001 3.509613 7.872062 29 C 4.210898 7.499250 9.667642 3.510464 6.815532 30 C 5.062683 8.584782 10.678237 2.592191 7.890979 31 C 6.457319 9.717815 11.828601 1.163398 9.206843 32 H 3.327859 4.926119 5.931280 10.929370 2.141607 33 H 2.988709 2.716212 4.209843 9.397892 2.164734 34 H 4.010820 3.298573 3.917844 11.028673 2.202753 35 H 2.762647 5.290665 7.049922 9.266136 2.817749 36 H 4.039089 5.459047 6.746864 11.019577 2.762498 37 H 3.254072 6.374640 7.829189 10.141287 3.496985 38 H 3.749037 1.948286 4.036740 9.602961 1.929582 39 H 5.196859 3.505225 4.760681 11.354461 2.707596 40 H 7.575113 5.862130 5.262883 14.999656 4.724600 41 H 7.517906 5.176183 5.465383 13.819748 4.711254 42 H 6.393844 3.227006 2.153619 12.953684 3.906305 43 H 3.358371 7.254962 8.677314 7.739142 5.765306 44 H 7.140348 2.102550 2.149265 12.004747 4.873283 45 H 4.093167 8.329416 10.067588 5.636276 7.080752 46 H 2.450286 5.710591 7.898945 5.654725 4.728216 47 H 5.836452 9.726264 11.636723 3.489862 8.858519 48 H 4.844867 7.624340 9.842488 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637756 1.395858 3.607817 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802086 2.524083 3.400159 5.990753 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670681 8.285593 6.582116 4.722029 27 C 5.198002 5.745973 6.965660 5.365458 4.114058 28 C 7.343013 7.795165 9.378954 7.654602 5.969861 29 C 6.559489 7.017147 8.230601 6.631985 5.499620 30 C 7.520443 7.949043 9.357853 7.679192 6.297676 31 C 8.893681 9.271032 10.651391 8.982494 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744124 1.088832 2.862892 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904354 40 H 5.163487 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707831 3.426486 5.375244 7.004546 42 H 4.966316 2.862693 3.708384 6.236791 5.562466 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182832 6.978976 45 H 6.339488 6.861263 8.568464 6.881853 4.849368 46 H 4.542864 5.128355 6.104226 4.615535 3.705919 47 H 8.284970 8.708889 10.371853 8.626564 6.868452 48 H 7.024473 7.442804 8.469455 6.967834 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094500 6.831749 4.141343 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876817 7.707785 1.467783 9.228711 9.083719 25 C 4.595902 4.086198 7.275290 5.192039 4.733795 26 C 9.103091 9.074953 2.508353 10.470053 10.447741 27 C 8.047289 7.457065 2.478026 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363067 8.615407 3.758024 10.640935 9.976633 30 C 10.408471 9.852930 4.267242 11.726637 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719567 34 H 2.910733 4.164711 4.700111 4.191948 5.160253 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980546 5.339608 4.158629 3.833326 37 H 4.559699 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167108 8.856419 3.404109 1.084593 42 H 3.338934 4.593256 7.099263 3.973362 5.092387 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476807 4.611392 7.992613 5.951927 5.145310 45 H 9.243342 9.483320 2.740966 10.615398 10.832423 46 H 7.267108 6.483122 2.664670 8.519201 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474851 48 H 9.689695 8.684223 4.627762 10.909234 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848510 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229294 7.992562 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163915 27 C 7.966054 3.767665 9.666356 1.403456 7.754480 28 C 9.991051 4.412899 12.145603 2.424965 9.996018 29 C 9.120076 4.950962 10.888661 2.425607 8.716508 30 C 10.072164 5.213360 12.072665 2.799705 9.795337 31 C 11.306165 6.618453 13.332007 4.228498 10.879412 32 H 4.796135 4.234465 4.852520 5.688891 5.923528 33 H 3.248882 3.772375 6.102532 4.616809 3.889311 34 H 2.646589 4.486131 5.144084 5.965876 4.132300 35 H 6.302706 4.869321 5.724859 4.861527 6.450921 36 H 5.962119 5.803429 4.326551 6.374322 6.414023 37 H 6.875396 4.699029 5.950026 5.372813 7.496381 38 H 3.673157 5.579496 5.078935 5.530393 3.132636 39 H 4.561117 7.205002 3.375561 7.307940 4.113678 40 H 4.628856 8.526017 2.163879 9.961497 5.923755 41 H 5.526694 9.388176 2.146381 9.745326 5.212949 42 H 1.080777 6.913454 4.802093 8.234469 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134276 8.478479 5.777507 8.573181 1.081169 45 H 9.129535 2.740619 11.320887 2.164256 9.571443 46 H 7.305564 4.027154 8.744233 2.147713 6.984447 47 H 10.875702 5.078809 13.146371 3.409895 10.940101 48 H 9.419763 5.892395 11.023352 3.410798 8.786333 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721002 4.889261 6.811795 6.127501 6.989206 34 H 7.010728 6.408490 8.228722 7.720515 8.544555 35 H 6.183985 4.658799 7.121706 5.839212 6.976729 36 H 7.659744 6.338571 8.713617 7.572265 8.678383 37 H 6.511587 5.577212 7.608513 6.821577 7.746669 38 H 6.870216 5.151971 7.714890 6.226490 7.437785 39 H 8.702322 6.877811 9.572994 7.942251 9.238210 40 H 11.146307 10.185179 12.371092 11.508816 12.540437 41 H 11.132320 9.362306 12.046864 10.424757 11.728062 42 H 9.267898 8.513076 10.394506 9.725307 10.605137 43 H 2.929413 4.310477 4.261211 5.311823 5.293569 44 H 9.747146 8.184650 10.470867 9.027891 10.144014 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303217 3.305282 0.000000 34 H 9.906951 2.580051 1.778741 0.000000 35 H 8.216286 3.061735 4.281753 4.724171 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855810 1.774381 38 H 8.602003 4.033101 2.562091 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623819 3.485578 40 H 13.889914 4.520848 6.126349 4.664963 6.461755 41 H 12.858347 5.800982 6.571342 6.164228 5.526214 42 H 11.887152 4.723770 3.643595 2.545260 6.708987 43 H 6.627852 5.173382 4.588804 5.251777 5.931971 44 H 11.133511 6.856811 4.778918 5.183879 7.047004 45 H 4.583455 6.843945 5.938092 7.036798 6.643072 46 H 4.598775 5.559543 4.387239 5.894425 3.816356 47 H 2.672886 8.958307 7.709235 9.076290 8.137533 48 H 2.673324 8.039366 6.611523 8.245486 6.065124 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736811 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223843 43 H 6.849706 5.676360 6.556610 8.259966 9.370428 44 H 7.089795 8.242459 3.651738 4.471452 6.714676 45 H 7.968649 6.712039 7.407868 9.222112 11.204174 46 H 5.511437 4.978079 4.227705 5.849168 9.409809 47 H 9.698669 8.516828 8.751710 10.635859 13.286642 48 H 7.819817 7.242045 6.308686 7.905745 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418926 4.165960 9.274571 0.000000 45 H 11.589062 9.329964 2.284366 10.237009 0.000000 46 H 8.332397 7.915482 4.775624 7.386199 4.298246 47 H 13.104338 11.234543 4.719091 11.424050 2.460389 48 H 10.350175 10.114527 6.331461 8.976973 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213832547 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670959706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2.89D-15 for 123. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 123. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000996 -0.000001500 -0.000001202 2 9 0.000000669 -0.000000953 0.000000844 3 9 -0.000000571 0.000000914 0.000002154 4 8 -0.000000456 0.000000671 0.000000468 5 7 0.000000174 -0.000000369 0.000002043 6 7 0.000000015 -0.000000207 -0.000001210 7 7 0.000000007 0.000000239 0.000002190 8 7 0.000000266 -0.000000420 0.000003531 9 7 -0.000000641 0.000000822 -0.000002711 10 6 -0.000000045 0.000000057 0.000000476 11 6 0.000000095 -0.000000173 -0.000000546 12 6 0.000000451 -0.000000630 0.000000996 13 6 -0.000000198 0.000000288 0.000000915 14 6 -0.000000360 0.000000518 -0.000001109 15 6 0.000000361 -0.000000515 -0.000000947 16 6 0.000000179 -0.000000197 0.000000966 17 6 -0.000000634 0.000001031 0.000001257 18 6 0.000000395 -0.000000664 -0.000001553 19 6 0.000000076 -0.000000035 0.000001511 20 6 -0.000000773 0.000001262 0.000001602 21 6 0.000000557 -0.000000712 0.000002642 22 6 0.000000874 -0.000001410 -0.000001478 23 6 -0.000000470 0.000000701 0.000001785 24 6 0.000000264 -0.000000336 -0.000001783 25 6 -0.000000040 0.000000248 0.000003032 26 6 0.000000474 -0.000000770 -0.000002264 27 6 -0.000000311 0.000000391 -0.000001572 28 6 0.000000247 -0.000000454 -0.000002547 29 6 -0.000000448 0.000000697 -0.000001769 30 6 -0.000000217 0.000000285 -0.000002310 31 6 -0.000000526 0.000000568 -0.000002477 32 1 0.000000393 -0.000000591 -0.000000522 33 1 0.000000470 -0.000000668 0.000000745 34 1 0.000000784 -0.000001097 0.000000884 35 1 -0.000000663 0.000000904 -0.000001110 36 1 -0.000000521 0.000000762 -0.000000790 37 1 -0.000000260 0.000000314 -0.000001786 38 1 -0.000000443 0.000000725 0.000001086 39 1 -0.000000954 0.000001438 0.000001089 40 1 0.000000346 -0.000000449 0.000001589 41 1 -0.000001199 0.000001832 0.000001824 42 1 0.000000909 -0.000001179 0.000002503 43 1 0.000001232 -0.000001877 -0.000001832 44 1 -0.000000372 0.000000705 0.000003532 45 1 0.000000840 -0.000001341 -0.000002510 46 1 -0.000000534 0.000000715 -0.000001162 47 1 0.000000469 -0.000000803 -0.000002908 48 1 -0.000000907 0.000001261 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000023 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 18 100 DE= -2.09D-11 DEPred=-5.11D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 0 Eigenvalues --- 0.00125 0.00244 0.00353 0.00381 0.00607 Eigenvalues --- 0.00730 0.01014 0.01300 0.01463 0.01519 Eigenvalues --- 0.01816 0.01907 0.01935 0.02049 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02259 0.02272 0.02407 Eigenvalues --- 0.02476 0.02499 0.02516 0.02789 0.04046 Eigenvalues --- 0.04868 0.05134 0.05190 0.05595 0.05641 Eigenvalues --- 0.05686 0.05784 0.06113 0.06675 0.06935 Eigenvalues --- 0.07839 0.08077 0.08474 0.09185 0.12680 Eigenvalues --- 0.14219 0.15137 0.15583 0.15963 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16016 Eigenvalues --- 0.16053 0.16083 0.16225 0.16445 0.17189 Eigenvalues --- 0.17489 0.19798 0.20729 0.21799 0.22085 Eigenvalues --- 0.22614 0.22744 0.23182 0.23878 0.24015 Eigenvalues --- 0.24487 0.24690 0.24921 0.24982 0.25015 Eigenvalues --- 0.25205 0.25631 0.25880 0.26643 0.27399 Eigenvalues --- 0.28423 0.28800 0.29792 0.31407 0.32188 Eigenvalues --- 0.32740 0.33768 0.34203 0.34422 0.34449 Eigenvalues --- 0.34476 0.34600 0.34866 0.35279 0.35340 Eigenvalues --- 0.35355 0.35381 0.35463 0.35526 0.35557 Eigenvalues --- 0.35865 0.35911 0.36036 0.36055 0.36546 Eigenvalues --- 0.37189 0.41217 0.41818 0.42329 0.42831 Eigenvalues --- 0.43650 0.44893 0.44986 0.45380 0.45986 Eigenvalues --- 0.46525 0.46667 0.47114 0.47469 0.47640 Eigenvalues --- 0.49084 0.49320 0.49753 0.50209 0.52297 Eigenvalues --- 0.52715 0.53828 0.55193 0.57156 0.60958 Eigenvalues --- 0.63250 0.67116 1.26560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-6.69977603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81934 0.18066 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09135 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 -0.00000 0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 -0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 0.00000 -0.00000 0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 -0.00000 0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 0.00000 2.10816 A73 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-0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.514149D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641736 2.626066 2 9 0 -3.561111 -1.002414 1.756593 3 9 0 -6.955647 -0.902764 -1.472383 4 8 0 -0.769952 0.268958 -1.209479 5 7 0 -2.130626 1.985609 0.760077 6 7 0 1.554264 -1.071634 0.258286 7 7 0 -1.849560 2.695020 -0.354465 8 7 0 -3.718496 3.485793 0.630275 9 7 0 8.607276 0.942428 -1.740280 10 6 0 -1.496286 -0.218678 -0.105500 11 6 0 -0.874463 -1.586273 0.302043 12 6 0 -1.374068 0.792762 1.062293 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802683 -2.538958 -0.892612 15 6 0 0.487237 -1.411439 0.912906 16 6 0 -3.933904 -0.794988 0.471490 17 6 0 -3.418631 -0.215430 -1.772594 18 6 0 2.653129 -0.967863 1.079330 19 6 0 -5.274815 -0.964059 0.165425 20 6 0 -4.753956 -0.374362 -2.131861 21 6 0 -3.251894 2.459102 1.323208 22 6 0 2.408397 -1.239976 2.402976 23 6 0 -5.662017 -0.746226 -1.150362 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830411 3.583201 -0.386448 26 6 0 5.137018 -0.648850 1.222028 27 6 0 3.977542 -0.103108 -0.828219 28 6 0 6.339014 -0.258800 0.653342 29 6 0 5.174334 0.288119 -1.408396 30 6 0 6.362766 0.213446 -0.667799 31 6 0 7.599862 0.615083 -1.259179 32 1 0 -1.534428 -2.011543 1.065252 33 1 0 -0.322360 1.061076 1.186862 34 1 0 -1.753690 0.384201 1.997451 35 1 0 -0.131599 -2.137456 -1.653284 36 1 0 -1.793618 -2.675184 -1.333738 37 1 0 -0.427007 -3.514967 -0.574570 38 1 0 -0.980847 1.219566 -1.284085 39 1 0 -2.686651 0.069178 -2.520298 40 1 0 -5.989028 -1.252777 0.927821 41 1 0 -5.091586 -0.214695 -3.150121 42 1 0 -3.676776 2.036298 2.222537 43 1 0 3.091389 -1.215981 3.240745 44 1 0 -2.896505 4.326363 -1.168924 45 1 0 5.135844 -1.027304 2.239283 46 1 0 3.051007 -0.047959 -1.389665 47 1 0 7.261726 -0.321969 1.221127 48 1 0 5.196971 0.653301 -2.430211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998503 3.459424 6.050405 2.945755 0.000000 6 N 2.562240 5.330739 8.685754 3.058349 4.814244 7 N 5.872953 4.588789 6.345543 2.789692 1.350728 8 N 7.093362 4.630049 5.844634 4.735676 2.188316 9 N 9.346145 12.809378 15.674216 9.416354 11.074409 10 C 3.816986 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594281 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121672 6.393140 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251133 9.942035 4.299519 5.631095 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562305 21 C 5.881785 3.502217 5.730206 4.167886 1.341102 22 C 1.712961 6.009099 10.139894 5.042680 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856276 24 C 3.976362 7.618540 11.076303 5.078465 6.592808 25 C 7.018087 5.114138 6.190372 3.988368 2.087227 26 C 4.704354 8.721710 12.391807 6.453441 7.744187 27 C 4.966230 8.020055 10.981303 4.777289 6.647942 28 C 6.078595 9.989124 13.478925 7.367906 8.762623 29 C 6.285158 9.380332 12.188468 5.947645 7.806804 30 C 6.760332 10.287824 13.389302 7.153473 8.793014 31 C 8.185127 11.673838 14.635988 8.377115 10.031856 32 H 2.798066 2.367221 6.087577 3.310515 4.052877 33 H 3.247179 3.882279 7.411394 2.563249 2.075267 34 H 3.287752 2.290738 6.384072 3.356400 2.058563 35 H 4.398905 4.967608 6.937206 2.528890 5.178811 36 H 4.822861 3.933489 5.459601 3.119504 5.120609 37 H 3.893308 4.644335 7.088922 3.852117 5.911001 38 H 5.147884 4.565160 6.343342 0.976575 2.467268 39 H 6.424911 4.494973 4.501902 2.330642 3.839626 40 H 6.968558 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375711 42 H 5.775814 3.076402 5.748175 4.832375 2.128835 43 H 2.450049 6.819390 11.102010 6.076142 6.608581 44 H 7.960982 6.115244 6.626650 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960796 8.004204 46 H 4.891120 7.384445 10.043439 3.838312 5.967086 47 H 6.783149 10.857418 14.481920 8.412187 9.682652 48 H 7.108837 9.847574 12.289219 6.102629 8.102263 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692871 12.806751 0.000000 10 C 3.188374 2.945577 4.382087 10.300613 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563359 2.419066 3.596580 10.368416 1.549739 13 C 4.629672 3.311497 4.123608 11.727967 1.531760 14 C 3.005462 5.364707 6.864311 10.069057 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148114 4.289137 12.852693 2.570415 17 C 5.439416 3.597749 4.422979 12.081561 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830557 5.038999 4.737023 14.141387 3.860864 20 C 6.781786 4.584295 4.858227 13.431670 3.839634 21 C 6.057995 2.199269 1.323619 12.342008 3.506262 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359680 5.197158 4.985772 14.380969 4.327050 24 C 2.448461 6.701751 8.668242 5.391895 5.480414 25 C 6.427172 1.323615 1.353480 11.816396 4.038949 26 C 3.734123 7.904371 9.791097 4.832196 6.778503 27 C 2.826802 6.481441 8.616055 4.833160 5.522542 28 C 4.869353 8.763189 10.732008 3.509613 7.872063 29 C 4.210898 7.499269 9.667664 3.510464 6.815538 30 C 5.062683 8.584794 10.678253 2.592191 7.890983 31 C 6.457319 9.717830 11.828619 1.163398 9.206847 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988716 2.716211 4.209843 9.397906 2.164734 34 H 4.010824 3.298573 3.917844 11.028683 2.202753 35 H 2.762645 5.290666 7.049921 9.266131 2.817749 36 H 4.039088 5.459048 6.746861 11.019573 2.762498 37 H 3.254068 6.374641 7.829188 10.141278 3.496985 38 H 3.749039 1.948287 4.036741 9.602969 1.929582 39 H 5.196859 3.505225 4.760679 11.354461 2.707596 40 H 7.575114 5.862129 5.262879 14.999659 4.724600 41 H 7.517905 5.176183 5.465380 13.819747 4.711254 42 H 6.393848 3.227006 2.153619 12.953702 3.906304 43 H 3.358371 7.254960 8.677313 7.739143 5.765305 44 H 7.140353 2.102550 2.149265 12.004768 4.873283 45 H 4.093168 8.329411 10.067585 5.636276 7.080750 46 H 2.450284 5.710616 7.898970 5.654725 4.728224 47 H 5.836453 9.726265 11.636727 3.489862 8.858520 48 H 4.844866 7.624365 9.842517 3.491386 7.138930 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557544 3.637756 1.395858 3.607816 4.888574 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520193 24 C 4.923491 5.515814 6.979310 5.317808 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153295 6.670683 8.285593 6.582116 4.722030 27 C 5.198001 5.745986 6.965663 5.365451 4.114058 28 C 7.343013 7.795169 9.378955 7.654602 5.969861 29 C 6.559488 7.017161 8.230604 6.631978 5.499620 30 C 7.520443 7.949052 9.357855 7.679188 6.297676 31 C 8.893681 9.271042 10.651394 8.982489 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728838 39 H 3.740341 3.883478 2.130571 3.605700 4.904353 40 H 5.163487 5.049769 3.426916 5.645035 6.478226 41 H 5.619857 5.707831 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708381 6.236788 5.562466 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797355 7.182832 6.978976 45 H 6.339489 6.861261 8.568463 6.881857 4.849369 46 H 4.542862 5.128372 6.104230 4.615525 3.705918 47 H 8.284971 8.708891 10.371853 8.626565 6.868452 48 H 7.024472 7.442822 8.469460 6.967824 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094498 6.831754 4.141340 4.714044 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707784 1.467784 9.228713 9.083718 25 C 4.595900 4.086197 7.275294 5.192036 4.733793 26 C 9.103093 9.074952 2.508354 10.470054 10.447740 27 C 8.047293 7.457066 2.478027 9.345302 8.832446 28 C 10.288509 10.054784 3.777563 11.645448 11.437862 29 C 9.363071 8.615408 3.758024 10.640938 9.976634 30 C 10.408474 9.852931 4.267242 11.726639 11.228112 31 C 11.747820 11.061670 5.696008 13.049156 12.424065 32 H 2.755003 3.850923 4.315681 3.987155 4.823614 33 H 4.123104 4.469312 3.603011 5.447138 5.719567 34 H 2.910734 4.164711 4.700115 4.191949 5.160254 35 H 4.557895 3.809593 4.073062 5.580074 4.970283 36 H 3.372657 2.980545 5.339607 4.158626 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870653 4.855549 5.030652 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338931 4.593254 7.099268 3.973358 5.092384 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476805 4.611390 7.992617 5.951924 5.145308 45 H 9.243343 9.483319 2.740966 10.615399 10.832422 46 H 7.267113 6.483125 2.664670 8.519205 7.846964 47 H 11.230664 11.092508 4.655797 12.597286 12.474849 48 H 9.689700 8.684225 4.627762 10.909238 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711833 8.831851 0.000000 24 C 7.848518 2.536774 9.743064 0.000000 25 C 2.089060 7.647812 5.229292 7.992570 0.000000 26 C 8.946701 3.031409 11.056983 1.403410 9.163918 27 C 7.966072 3.767666 9.666358 1.403456 7.754499 28 C 9.991057 4.412899 12.145603 2.424965 9.996024 29 C 9.120096 4.950963 10.888662 2.425607 8.716530 30 C 10.072178 5.213360 12.072665 2.799706 9.795352 31 C 11.306181 6.618454 13.332008 4.228498 10.879429 32 H 4.796134 4.234465 4.852521 5.688890 5.923527 33 H 3.248882 3.772374 6.102532 4.616817 3.889311 34 H 2.646589 4.486131 5.144085 5.965882 4.132300 35 H 6.302705 4.869321 5.724856 4.861525 6.450920 36 H 5.962116 5.803429 4.326548 6.374321 6.414023 37 H 6.875394 4.699030 5.950025 5.372808 7.496381 38 H 3.673157 5.579493 5.078935 5.530396 3.132636 39 H 4.561116 7.205000 3.375561 7.307939 4.113677 40 H 4.628853 8.526019 2.163879 9.961499 5.923753 41 H 5.526693 9.388175 2.146381 9.745325 5.212947 42 H 1.080777 6.913455 4.802090 8.234477 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441351 44 H 3.134277 8.478478 5.777505 8.573190 1.081169 45 H 9.129532 2.740618 11.320888 2.164256 9.571439 46 H 7.305587 4.027155 8.744234 2.147713 6.984472 47 H 10.875705 5.078809 13.146371 3.409895 10.940104 48 H 9.419788 5.892396 11.023353 3.410798 8.786362 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510983 8.385685 33 H 5.721005 4.889277 6.811800 6.127518 6.989217 34 H 7.010730 6.408502 8.228727 7.720527 8.544564 35 H 6.183987 4.658792 7.121706 5.839204 6.976725 36 H 7.659745 6.338565 8.713616 7.572258 8.678379 37 H 6.511587 5.577201 7.608511 6.821565 7.746662 38 H 6.870215 5.151980 7.714891 6.226500 7.437791 39 H 8.702320 6.877811 9.572993 7.942251 9.238210 40 H 11.146309 10.185182 12.371094 11.508820 12.540440 41 H 11.132319 9.362305 12.046862 10.424756 11.728061 42 H 9.267902 8.513093 10.394513 9.725325 10.605151 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747149 8.184670 10.470873 9.027913 10.144029 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303230 3.305282 0.000000 34 H 9.906961 2.580050 1.778741 0.000000 35 H 8.216281 3.061735 4.281755 4.724171 0.000000 36 H 9.953335 2.502549 4.741062 4.523080 1.775829 37 H 9.052990 2.485091 4.904464 4.855809 1.774381 38 H 8.602010 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302695 4.507413 4.623820 3.485576 40 H 13.889917 4.520849 6.126349 4.664964 6.461752 41 H 12.858345 5.800983 6.571342 6.164229 5.526210 42 H 11.887167 4.723768 3.643595 2.545260 6.708985 43 H 6.627853 5.173382 4.588803 5.251777 5.931972 44 H 11.133529 6.856811 4.778918 5.183879 7.047004 45 H 4.583455 6.843946 5.938089 7.036796 6.643076 46 H 4.598775 5.559541 4.387261 5.894441 3.816343 47 H 2.672886 8.958308 7.709237 9.076292 8.137535 48 H 2.673324 8.039365 6.611544 8.245502 6.065113 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973868 6.189569 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196083 7.014367 4.497942 5.229186 4.223839 43 H 6.849706 5.676361 6.556606 8.259964 9.370430 44 H 7.089795 8.242459 3.651739 4.471451 6.714673 45 H 7.968653 6.712045 7.407864 9.222110 11.204176 46 H 5.511428 4.978063 4.227720 5.849169 9.409813 47 H 9.698670 8.516829 8.751709 10.635857 13.286644 48 H 7.819808 7.242030 6.308700 7.905746 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431051 7.577739 0.000000 44 H 5.418924 4.165960 9.274570 0.000000 45 H 11.589061 9.329962 2.284364 10.237004 0.000000 46 H 8.332396 7.915503 4.775626 7.386226 4.298247 47 H 13.104336 11.234547 4.719091 11.424053 2.460389 48 H 10.350174 10.114550 6.331464 8.977004 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212710351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669837431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.66D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 263 162. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000965 -0.000001502 -0.000001208 2 9 0.000000653 -0.000000943 0.000000793 3 9 -0.000000605 0.000000913 0.000002149 4 8 -0.000000452 0.000000702 0.000000428 5 7 0.000000246 -0.000000417 0.000002003 6 7 0.000000081 -0.000000180 -0.000001158 7 7 -0.000000034 0.000000169 0.000002206 8 7 0.000000293 -0.000000317 0.000003405 9 7 -0.000000589 0.000000858 -0.000002733 10 6 -0.000000053 0.000000040 0.000000516 11 6 0.000000086 -0.000000135 -0.000000517 12 6 0.000000425 -0.000000569 0.000000973 13 6 -0.000000212 0.000000287 0.000000898 14 6 -0.000000361 0.000000489 -0.000001105 15 6 0.000000355 -0.000000555 -0.000000952 16 6 0.000000224 -0.000000214 0.000001066 17 6 -0.000000642 0.000001031 0.000001257 18 6 0.000000383 -0.000000658 -0.000001541 19 6 0.000000069 -0.000000030 0.000001521 20 6 -0.000000792 0.000001254 0.000001598 21 6 0.000000628 -0.000000722 0.000002613 22 6 0.000000917 -0.000001408 -0.000001549 23 6 -0.000000415 0.000000718 0.000001747 24 6 0.000000199 -0.000000353 -0.000001798 25 6 -0.000000127 0.000000279 0.000003134 26 6 0.000000520 -0.000000787 -0.000002268 27 6 -0.000000317 0.000000420 -0.000001587 28 6 0.000000274 -0.000000443 -0.000002626 29 6 -0.000000404 0.000000706 -0.000001707 30 6 -0.000000171 0.000000294 -0.000002309 31 6 -0.000000667 0.000000509 -0.000002416 32 1 0.000000390 -0.000000590 -0.000000532 33 1 0.000000469 -0.000000678 0.000000744 34 1 0.000000780 -0.000001117 0.000000897 35 1 -0.000000650 0.000000912 -0.000001121 36 1 -0.000000531 0.000000761 -0.000000793 37 1 -0.000000259 0.000000315 -0.000001784 38 1 -0.000000439 0.000000710 0.000001090 39 1 -0.000000948 0.000001434 0.000001084 40 1 0.000000339 -0.000000447 0.000001595 41 1 -0.000001198 0.000001826 0.000001836 42 1 0.000000875 -0.000001194 0.000002563 43 1 0.000001237 -0.000001873 -0.000001837 44 1 -0.000000361 0.000000678 0.000003549 45 1 0.000000828 -0.000001364 -0.000002501 46 1 -0.000000529 0.000000726 -0.000001143 47 1 0.000000445 -0.000000818 -0.000002919 48 1 -0.000000923 0.000001279 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000024 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 18 101 DE= 3.27D-11 DEPred=-2.51D-12 R=-1.30D+01 Trust test=-1.30D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 0 Eigenvalues --- 0.00148 0.00259 0.00345 0.00379 0.00600 Eigenvalues --- 0.00733 0.01013 0.01258 0.01458 0.01519 Eigenvalues --- 0.01818 0.01904 0.01930 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02185 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02406 Eigenvalues --- 0.02465 0.02501 0.02514 0.02789 0.04048 Eigenvalues --- 0.04867 0.05129 0.05186 0.05576 0.05642 Eigenvalues --- 0.05687 0.05784 0.06092 0.06664 0.06951 Eigenvalues --- 0.07823 0.08067 0.08470 0.09187 0.12661 Eigenvalues --- 0.13994 0.15150 0.15563 0.15959 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16057 0.16087 0.16220 0.16449 0.17191 Eigenvalues --- 0.17450 0.19822 0.20715 0.21726 0.22101 Eigenvalues --- 0.22598 0.22766 0.23179 0.23877 0.24022 Eigenvalues --- 0.24479 0.24719 0.24931 0.24979 0.25014 Eigenvalues --- 0.25216 0.25632 0.25872 0.26630 0.27403 Eigenvalues --- 0.28421 0.28791 0.29777 0.31413 0.32116 Eigenvalues --- 0.32728 0.33690 0.34202 0.34416 0.34442 Eigenvalues --- 0.34458 0.34597 0.34868 0.35245 0.35340 Eigenvalues --- 0.35356 0.35375 0.35461 0.35520 0.35555 Eigenvalues --- 0.35861 0.35912 0.36013 0.36037 0.36522 Eigenvalues --- 0.37219 0.41094 0.41746 0.42323 0.42804 Eigenvalues --- 0.43761 0.44767 0.44997 0.45389 0.45954 Eigenvalues --- 0.46530 0.46586 0.47101 0.47473 0.47622 Eigenvalues --- 0.49054 0.49303 0.49751 0.50201 0.52325 Eigenvalues --- 0.52726 0.53811 0.55173 0.57186 0.60844 Eigenvalues --- 0.63246 0.67031 1.26548 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.09609111D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.48141931D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003670 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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=-9.145190D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626066 2 9 0 -3.561105 -1.002397 1.756602 3 9 0 -6.955656 -0.902757 -1.472358 4 8 0 -0.769954 0.268934 -1.209495 5 7 0 -2.130608 1.985610 0.760052 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849540 2.695010 -0.354496 8 7 0 -3.718465 3.485806 0.630244 9 7 0 8.607260 0.942480 -1.740259 10 6 0 -1.496285 -0.218689 -0.105507 11 6 0 -0.874467 -1.586283 0.302046 12 6 0 -1.374057 0.792761 1.062276 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538978 -0.892601 15 6 0 0.487234 -1.411450 0.912908 16 6 0 -3.933903 -0.794981 0.471500 17 6 0 -3.418638 -0.215446 -1.772591 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753965 -0.374374 -2.131851 21 6 0 -3.251869 2.459117 1.323185 22 6 0 2.408396 -1.239994 2.402976 23 6 0 -5.662024 -0.746224 -1.150344 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830384 3.583199 -0.386483 26 6 0 5.137020 -0.648902 1.222013 27 6 0 3.977525 -0.103045 -0.828194 28 6 0 6.339014 -0.258838 0.653331 29 6 0 5.174316 0.288195 -1.408366 30 6 0 6.362755 0.213472 -0.667786 31 6 0 7.599848 0.615123 -1.259162 32 1 0 -1.534434 -2.011545 1.065259 33 1 0 -0.322346 1.061069 1.186840 34 1 0 -1.753678 0.384210 1.997439 35 1 0 -0.131605 -2.137484 -1.653276 36 1 0 -1.793627 -2.675202 -1.333727 37 1 0 -0.427020 -3.514986 -0.574551 38 1 0 -0.980840 1.219544 -1.284105 39 1 0 -2.686659 0.069151 -2.520301 40 1 0 -5.989028 -1.252754 0.927845 41 1 0 -5.091599 -0.214715 -3.150111 42 1 0 -3.676751 2.036325 2.222518 43 1 0 3.091390 -1.215999 3.240744 44 1 0 -2.896475 4.326355 -1.168965 45 1 0 5.135852 -1.027408 2.239249 46 1 0 3.050985 -0.047858 -1.389626 47 1 0 7.261732 -0.322047 1.221102 48 1 0 5.196945 0.653426 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459426 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058347 4.814227 7 N 5.872968 4.588792 6.345547 2.789691 1.350728 8 N 7.093376 4.630056 5.844642 4.735676 2.188316 9 N 9.346143 12.809360 15.674216 9.416344 11.074362 10 C 3.816994 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395310 3.813933 12 C 3.594295 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942034 4.299522 5.631083 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881798 3.502222 5.730210 4.167886 1.341102 22 C 1.712962 6.009093 10.139893 5.042690 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618528 11.076302 5.078464 6.592785 25 C 7.018101 5.114143 6.190380 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744190 27 C 4.966228 8.020035 10.981300 4.777271 6.647879 28 C 6.078595 9.989117 13.478926 7.367910 8.762615 29 C 6.285156 9.380311 12.188465 5.947627 7.806738 30 C 6.760330 10.287809 13.389301 7.153466 8.792975 31 C 8.185125 11.673821 14.635987 8.377107 10.031811 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384070 3.356400 2.058564 35 H 4.398899 4.967612 6.937215 2.528889 5.178810 36 H 4.822856 3.933497 5.459609 3.119499 5.120610 37 H 3.893296 4.644337 7.088927 3.852117 5.911001 38 H 5.147897 4.565161 6.343345 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375712 42 H 5.775827 3.076408 5.748177 4.832375 2.128835 43 H 2.450050 6.819384 11.102009 6.076152 6.608585 44 H 7.960997 6.115249 6.626659 4.581091 3.128377 45 H 4.437414 8.710376 12.648958 6.960811 8.004233 46 H 4.891117 7.384418 10.043434 3.838278 5.966993 47 H 6.783150 10.857414 14.481922 8.412196 9.682659 48 H 7.108834 9.847548 12.289215 6.102602 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692819 12.806689 0.000000 10 C 3.188368 2.945577 4.382088 10.300599 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563344 2.419065 3.596581 10.368380 1.549739 13 C 4.629669 3.311500 4.123613 11.727958 1.531760 14 C 3.005469 5.364706 6.864315 10.069074 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528675 16 C 5.499266 4.148117 4.289144 12.852682 2.570415 17 C 5.439416 3.597751 4.422984 12.081559 2.544528 18 C 1.375640 5.978843 7.786789 6.859392 4.379808 19 C 6.830554 5.039002 4.737031 14.141379 3.860864 20 C 6.781787 4.584298 4.858233 13.431671 3.839634 21 C 6.057979 2.199269 1.323620 12.341954 3.506263 22 C 2.314645 6.420119 7.938148 7.768880 4.752061 23 C 7.359679 5.197162 4.985779 14.380966 4.327050 24 C 2.448461 6.701727 8.668216 5.391895 5.480407 25 C 6.427156 1.323615 1.353480 11.816337 4.038950 26 C 3.734120 7.904376 9.791099 4.832196 6.778505 27 C 2.826806 6.481373 8.615983 4.833160 5.522522 28 C 4.869351 8.763181 10.731997 3.509612 7.872061 29 C 4.210901 7.499197 9.667585 3.510463 6.815518 30 C 5.062683 8.584753 10.678205 2.592191 7.890972 31 C 6.457319 9.717782 11.828562 1.163398 9.206834 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988696 2.716211 4.209842 9.397864 2.164734 34 H 4.010809 3.298573 3.917845 11.028649 2.202753 35 H 2.762651 5.290664 7.049924 9.266149 2.817750 36 H 4.039092 5.459047 6.746867 11.019589 2.762498 37 H 3.254080 6.374640 7.829191 10.141307 3.496985 38 H 3.749030 1.948285 4.036740 9.602943 1.929583 39 H 5.196860 3.505226 4.760682 11.354461 2.707596 40 H 7.575110 5.862132 5.262887 14.999649 4.724600 41 H 7.517908 5.176186 5.465386 13.819751 4.711254 42 H 6.393834 3.227006 2.153618 12.953649 3.906306 43 H 3.358371 7.254966 8.677315 7.739137 5.765309 44 H 7.140337 2.102550 2.149265 12.004704 4.873284 45 H 4.093161 8.329443 10.067618 5.636277 7.080759 46 H 2.450293 5.710513 7.898867 5.654725 4.728192 47 H 5.836449 9.726274 11.636734 3.489861 8.858523 48 H 4.844871 7.624264 9.842408 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073051 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515795 6.979306 5.317816 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670684 8.285594 6.582108 4.722027 27 C 5.198006 5.745936 6.965650 5.365481 4.114060 28 C 7.343011 7.795162 9.378954 7.654600 5.969860 29 C 6.559492 7.017110 8.230591 6.632008 5.499622 30 C 7.520444 7.949022 9.357848 7.679202 6.297676 31 C 8.893682 9.271009 10.651385 8.982505 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704776 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862693 3.708384 6.236793 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182834 6.978974 45 H 6.339481 6.861282 8.568469 6.881833 4.849363 46 H 4.542871 5.128300 6.104210 4.615575 3.705923 47 H 8.284967 8.708896 10.371856 8.626554 6.868450 48 H 7.024479 7.442755 8.469442 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094500 6.831740 4.141345 4.714047 22 C 6.644802 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083719 25 C 4.595905 4.086202 7.275282 5.192043 4.733799 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047278 7.457060 2.478026 9.345291 8.832444 28 C 10.288505 10.054787 3.777563 11.645446 11.437865 29 C 9.363056 8.615403 3.758024 10.640927 9.976632 30 C 10.408464 9.852930 4.267242 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602998 5.447138 5.719568 34 H 2.910732 4.164710 4.700102 4.191947 5.160252 35 H 4.557901 3.809600 4.073065 5.580082 4.970292 36 H 3.372664 2.980547 5.339610 4.158635 3.833329 37 H 4.559701 4.612162 4.325554 5.527749 5.568758 38 H 3.982592 2.870657 4.855546 5.030654 4.182788 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338935 4.593256 7.099254 3.973362 5.092386 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476811 4.611396 7.992605 5.951932 5.145315 45 H 9.243345 9.483325 2.740964 10.615399 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092514 4.655797 12.597286 12.474854 48 H 9.689681 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848493 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229299 7.992545 0.000000 26 C 8.946702 3.031411 11.056984 1.403410 9.163922 27 C 7.966006 3.767662 9.666352 1.403456 7.754427 28 C 9.991047 4.412899 12.145604 2.424964 9.996015 29 C 9.120025 4.950959 10.888657 2.425607 8.716450 30 C 10.072134 5.213358 12.072663 2.799705 9.795305 31 C 11.306131 6.618451 13.332005 4.228497 10.879374 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772377 6.102532 4.616792 3.889310 34 H 2.646589 4.486130 5.144082 5.965862 4.132300 35 H 6.302706 4.869319 5.724865 4.861532 6.450921 36 H 5.962121 5.803428 4.326555 6.374327 6.414025 37 H 6.875397 4.699026 5.950029 5.372822 7.496382 38 H 3.673156 5.579500 5.078938 5.530385 3.132635 39 H 4.561117 7.205006 3.375561 7.307942 4.113680 40 H 4.628858 8.526013 2.163880 9.961492 5.923760 41 H 5.526695 9.388179 2.146381 9.745329 5.212953 42 H 1.080777 6.913454 4.802092 8.234453 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441355 44 H 3.134277 8.478482 5.777513 8.573164 1.081169 45 H 9.129562 2.740623 11.320889 2.164255 9.571472 46 H 7.305493 4.027150 8.744226 2.147713 6.984366 47 H 10.875711 5.078811 13.146373 3.409895 10.940113 48 H 9.419692 5.892391 11.023346 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721007 4.889215 6.811792 6.127456 6.989180 34 H 7.010730 6.408456 8.228718 7.720480 8.544535 35 H 6.183977 4.658825 7.121703 5.839237 6.976740 36 H 7.659737 6.338592 8.713614 7.572286 8.678392 37 H 6.511577 5.577248 7.608510 6.821612 7.746686 38 H 6.870221 5.151940 7.714891 6.226459 7.437770 39 H 8.702326 6.877808 9.572998 7.942248 9.238211 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132324 9.362307 12.046868 10.424759 11.728065 42 H 9.267903 8.513031 10.394502 9.725259 10.605109 43 H 2.929416 4.310470 4.261211 5.311817 5.293564 44 H 9.747153 8.184595 10.470865 9.027830 10.143980 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303190 3.305283 0.000000 34 H 9.906928 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724169 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053017 2.485091 4.904461 4.855809 1.774381 38 H 8.601986 4.033102 2.562089 3.473268 3.482402 39 H 10.377900 4.302692 4.507414 4.623818 3.485581 40 H 13.889907 4.520847 6.126348 4.664962 6.461759 41 H 12.858350 5.800980 6.571343 6.164227 5.526219 42 H 11.887119 4.723772 3.643595 2.545261 6.708988 43 H 6.627847 5.173382 4.588808 5.251777 5.931969 44 H 11.133471 6.856813 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938117 7.036815 6.643050 46 H 4.598775 5.559549 4.387170 5.894376 3.816402 47 H 2.672886 8.958304 7.709242 9.076294 8.137523 48 H 2.673323 8.039372 6.611464 8.245441 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662398 2.400292 0.000000 40 H 4.973878 6.189573 6.007239 4.954067 0.000000 41 H 4.497763 6.267662 4.736814 2.502194 4.302630 42 H 6.196090 7.014371 4.497941 5.229187 4.223843 43 H 6.849705 5.676358 6.556614 8.259970 9.370424 44 H 7.089797 8.242460 3.651738 4.471455 6.714682 45 H 7.968630 6.712009 7.407884 9.222117 11.204174 46 H 5.511472 4.978136 4.227654 5.849160 9.409797 47 H 9.698660 8.516815 8.751717 10.635865 13.286642 48 H 7.819848 7.242095 6.308642 7.905740 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418932 4.165960 9.274575 0.000000 45 H 11.589065 9.329990 2.284378 10.237039 0.000000 46 H 8.332396 7.915417 4.775616 7.386116 4.298246 47 H 13.104343 11.234552 4.719094 11.424063 2.460390 48 H 10.350175 10.114462 6.331453 8.976885 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217436167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674563303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.22D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001002 -0.000001499 -0.000001154 2 9 0.000000670 -0.000000953 0.000000819 3 9 -0.000000490 0.000000918 0.000002177 4 8 -0.000000387 0.000000629 0.000000594 5 7 0.000000441 -0.000000487 0.000002000 6 7 0.000000094 -0.000000166 -0.000001190 7 7 -0.000000132 0.000000237 0.000002306 8 7 0.000000321 -0.000000368 0.000003428 9 7 -0.000000648 0.000000830 -0.000002708 10 6 -0.000000055 0.000000108 0.000000363 11 6 0.000000069 -0.000000192 -0.000000545 12 6 0.000000394 -0.000000595 0.000001028 13 6 -0.000000208 0.000000278 0.000000953 14 6 -0.000000364 0.000000515 -0.000001125 15 6 0.000000354 -0.000000514 -0.000000932 16 6 0.000000157 -0.000000208 0.000001007 17 6 -0.000000631 0.000001012 0.000001233 18 6 0.000000362 -0.000000700 -0.000001541 19 6 0.000000173 -0.000000042 0.000001581 20 6 -0.000000757 0.000001282 0.000001590 21 6 0.000000475 -0.000000626 0.000002552 22 6 0.000000897 -0.000001387 -0.000001612 23 6 -0.000000587 0.000000699 0.000001713 24 6 0.000000174 -0.000000343 -0.000001750 25 6 -0.000000120 0.000000298 0.000003064 26 6 0.000000511 -0.000000760 -0.000002251 27 6 -0.000000261 0.000000396 -0.000001646 28 6 0.000000253 -0.000000479 -0.000002492 29 6 -0.000000572 0.000000687 -0.000001803 30 6 -0.000000257 0.000000271 -0.000002268 31 6 -0.000000428 0.000000580 -0.000002512 32 1 0.000000396 -0.000000597 -0.000000530 33 1 0.000000493 -0.000000688 0.000000744 34 1 0.000000794 -0.000001084 0.000000909 35 1 -0.000000648 0.000000909 -0.000001130 36 1 -0.000000524 0.000000765 -0.000000788 37 1 -0.000000261 0.000000316 -0.000001778 38 1 -0.000000513 0.000000718 0.000001055 39 1 -0.000000966 0.000001450 0.000001062 40 1 0.000000312 -0.000000450 0.000001580 41 1 -0.000001192 0.000001832 0.000001822 42 1 0.000000925 -0.000001223 0.000002558 43 1 0.000001199 -0.000001900 -0.000001806 44 1 -0.000000365 0.000000680 0.000003565 45 1 0.000000860 -0.000001323 -0.000002502 46 1 -0.000000517 0.000000711 -0.000001152 47 1 0.000000463 -0.000000804 -0.000002898 48 1 -0.000000903 0.000001267 -0.000001590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001208 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 0.000000027 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 18 102 DE= -5.05D-11 DEPred=-9.15D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 0 Eigenvalues --- 0.00144 0.00244 0.00353 0.00375 0.00604 Eigenvalues --- 0.00729 0.01015 0.01293 0.01461 0.01519 Eigenvalues --- 0.01816 0.01906 0.01932 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02185 0.02196 0.02210 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02409 Eigenvalues --- 0.02473 0.02500 0.02515 0.02788 0.04045 Eigenvalues --- 0.04867 0.05131 0.05192 0.05592 0.05642 Eigenvalues --- 0.05687 0.05785 0.06112 0.06673 0.06957 Eigenvalues --- 0.07845 0.08069 0.08474 0.09188 0.12658 Eigenvalues --- 0.14160 0.15159 0.15561 0.15962 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16013 Eigenvalues --- 0.16055 0.16087 0.16227 0.16447 0.17190 Eigenvalues --- 0.17476 0.19826 0.20716 0.21794 0.22095 Eigenvalues --- 0.22614 0.22766 0.23173 0.23879 0.24033 Eigenvalues --- 0.24487 0.24710 0.24928 0.24981 0.25017 Eigenvalues --- 0.25213 0.25620 0.25876 0.26629 0.27401 Eigenvalues --- 0.28433 0.28798 0.29781 0.31429 0.32179 Eigenvalues --- 0.32754 0.33782 0.34209 0.34411 0.34447 Eigenvalues --- 0.34461 0.34600 0.34864 0.35244 0.35339 Eigenvalues --- 0.35356 0.35378 0.35462 0.35524 0.35555 Eigenvalues --- 0.35859 0.35911 0.36035 0.36040 0.36546 Eigenvalues --- 0.37224 0.41201 0.41782 0.42325 0.42820 Eigenvalues --- 0.43660 0.44846 0.44971 0.45397 0.45954 Eigenvalues --- 0.46528 0.46662 0.47133 0.47473 0.47642 Eigenvalues --- 0.49050 0.49311 0.49762 0.50263 0.52321 Eigenvalues --- 0.52728 0.53826 0.55211 0.57172 0.60897 Eigenvalues --- 0.63285 0.67091 1.26621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-1.67784106D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.43723835D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005788 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34439 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00002 -0.00002 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 -0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93116 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22559 D32 -3.00740 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00001 -0.00001 -3.00153 D34 -0.84478 0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17422 -0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00001 0.00001 1.23886 D40 -0.84210 0.00000 0.00000 0.00001 0.00001 -0.84209 D41 -2.95201 0.00000 0.00000 0.00001 0.00001 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89498 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20811 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0.00000 -0.00003 -0.00003 -2.23669 D66 0.91769 -0.00000 0.00000 -0.00003 -0.00003 0.91766 D67 -0.15295 -0.00000 0.00000 -0.00003 -0.00003 -0.15298 D68 3.00140 -0.00000 0.00000 -0.00003 -0.00003 3.00138 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01876 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00006 -0.00006 -2.96459 D90 0.17933 -0.00000 0.00000 -0.00006 -0.00006 0.17926 D91 0.19234 -0.00000 0.00000 -0.00007 -0.00007 0.19227 D92 -2.94699 -0.00000 0.00000 -0.00007 -0.00007 -2.94706 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000369 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.894787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641718 2.626067 2 9 0 -3.561114 -1.002418 1.756588 3 9 0 -6.955641 -0.902768 -1.472398 4 8 0 -0.769951 0.268974 -1.209469 5 7 0 -2.130637 1.985609 0.760093 6 7 0 1.554267 -1.071632 0.258284 7 7 0 -1.849573 2.695028 -0.354443 8 7 0 -3.718521 3.485777 0.630290 9 7 0 8.607286 0.942393 -1.740292 10 6 0 -1.496286 -0.218671 -0.105495 11 6 0 -0.874460 -1.586266 0.302041 12 6 0 -1.374074 0.792764 1.062304 13 6 0 -2.971536 -0.418613 -0.465979 14 6 0 -0.802677 -2.538945 -0.892619 15 6 0 0.487239 -1.411432 0.912904 16 6 0 -3.933904 -0.794990 0.471485 17 6 0 -3.418626 -0.215422 -1.772595 18 6 0 2.653132 -0.967857 1.079329 19 6 0 -5.274813 -0.964063 0.165415 20 6 0 -4.753949 -0.374356 -2.131867 21 6 0 -3.251913 2.459087 1.323221 22 6 0 2.408397 -1.239961 2.402976 23 6 0 -5.662013 -0.746227 -1.150372 24 6 0 3.939750 -0.572673 0.493811 25 6 0 -2.830433 3.583199 -0.386427 26 6 0 5.137018 -0.648825 1.222035 27 6 0 3.977552 -0.103142 -0.828234 28 6 0 6.339015 -0.258782 0.653346 29 6 0 5.174346 0.288076 -1.408413 30 6 0 6.362773 0.213428 -0.667806 31 6 0 7.599871 0.615056 -1.259189 32 1 0 -1.534425 -2.011542 1.065247 33 1 0 -0.322366 1.061082 1.186874 34 1 0 -1.753693 0.384196 1.997460 35 1 0 -0.131595 -2.137437 -1.653289 36 1 0 -1.793612 -2.675171 -1.333746 37 1 0 -0.426999 -3.514954 -0.574581 38 1 0 -0.980851 1.219581 -1.284072 39 1 0 -2.686645 0.069192 -2.520296 40 1 0 -5.989029 -1.252787 0.927807 41 1 0 -5.091577 -0.214687 -3.150127 42 1 0 -3.676795 2.036274 2.222545 43 1 0 3.091388 -1.215963 3.240747 44 1 0 -2.896530 4.326365 -1.168899 45 1 0 5.135840 -1.027249 2.239301 46 1 0 3.051020 -0.048013 -1.389686 47 1 0 7.261723 -0.321931 1.221140 48 1 0 5.196987 0.653231 -2.430237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549440 4.266676 6.301180 0.000000 5 N 4.998489 3.459418 6.050405 2.945756 0.000000 6 N 2.562240 5.330744 8.685753 3.058351 4.814255 7 N 5.872941 4.588784 6.345541 2.789694 1.350728 8 N 7.093350 4.630034 5.844619 4.735674 2.188317 9 N 9.346145 12.809388 15.674217 9.416360 11.074440 10 C 3.816979 2.888794 5.669300 1.408587 2.451630 11 C 2.840746 3.110417 6.371543 2.395308 3.813933 12 C 3.594269 2.913392 6.360301 2.408375 1.444506 13 C 4.996786 2.372390 4.137678 2.423330 2.826774 14 C 3.952542 4.121672 6.393135 2.825929 4.996651 15 C 1.749683 4.155510 7.832297 2.984754 4.291446 16 C 5.232139 1.354064 3.594606 3.737409 3.326679 17 C 6.231264 3.618673 3.615665 2.750861 3.594157 18 C 2.537153 6.251138 9.942035 4.299516 5.631102 19 C 6.550695 2.338817 2.347631 4.868724 4.352017 20 C 7.391091 4.115507 2.358297 4.139678 4.562306 21 C 5.881772 3.502204 5.730196 4.167883 1.341102 22 C 1.712961 6.009102 10.139893 5.042672 5.805703 23 C 7.502192 3.595807 1.342267 4.996639 4.856276 24 C 3.976362 7.618547 11.076303 5.078465 6.592823 25 C 7.018074 5.114127 6.190362 3.988367 2.087228 26 C 4.704354 8.721713 12.391806 6.453437 7.744188 27 C 4.966231 8.020068 10.981305 4.777299 6.647980 28 C 6.078596 9.989129 13.478924 7.367904 8.762631 29 C 6.285159 9.380345 12.188469 5.947655 7.806844 30 C 6.760332 10.287833 13.389302 7.153477 8.793039 31 C 8.185128 11.673848 14.635988 8.377121 10.031884 32 H 2.798068 2.367225 6.087578 3.310515 4.052876 33 H 3.247166 3.882279 7.411394 2.563245 2.075267 34 H 3.287738 2.290740 6.384078 3.356399 2.058564 35 H 4.398909 4.967608 6.937199 2.528891 5.178812 36 H 4.822865 3.933488 5.459595 3.119507 5.120608 37 H 3.893318 4.644337 7.088917 3.852118 5.911001 38 H 5.147875 4.565157 6.343339 0.976575 2.467270 39 H 6.424906 4.494973 4.501902 2.330644 3.839630 40 H 6.968560 2.577660 2.611099 5.841445 5.040091 41 H 8.343923 5.199874 2.600570 4.761989 5.375713 42 H 5.775801 3.076386 5.748165 4.832371 2.128834 43 H 2.450048 6.819392 11.102009 6.076133 6.608574 44 H 7.960970 6.115234 6.626638 4.581092 3.128378 45 H 4.437414 8.710375 12.648956 6.960788 8.004189 46 H 4.891121 7.384460 10.043441 3.838330 5.967139 47 H 6.783149 10.857421 14.481918 8.412182 9.682651 48 H 7.108838 9.847590 12.289221 6.102645 8.102316 6 7 8 9 10 6 N 0.000000 7 N 5.113637 0.000000 8 N 6.979302 2.255649 0.000000 9 N 7.602346 10.692904 12.806795 0.000000 10 C 3.188378 2.945577 4.382082 10.300621 0.000000 11 C 2.483038 4.439741 5.824264 10.023410 1.556622 12 C 3.563369 2.419066 3.596580 10.368437 1.549739 13 C 4.629674 3.311496 4.123598 11.727972 1.531759 14 C 3.005457 5.364709 6.864304 10.069046 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499274 4.148110 4.289122 12.852700 2.570415 17 C 5.439415 3.597749 4.422970 12.081562 2.544528 18 C 1.375641 5.978861 7.786812 6.859393 4.379813 19 C 6.830559 5.038995 4.737007 14.141392 3.860864 20 C 6.781785 4.584295 4.858215 13.431670 3.839633 21 C 6.058006 2.199269 1.323619 12.342045 3.506258 22 C 2.314644 6.420110 7.938145 7.768884 4.752054 23 C 7.359680 5.197156 4.985757 14.380971 4.327050 24 C 2.448461 6.701766 8.668262 5.391895 5.480418 25 C 6.427184 1.323615 1.353480 11.816438 4.038946 26 C 3.734125 7.904372 9.791102 4.832196 6.778503 27 C 2.826800 6.481483 8.616100 4.833160 5.522554 28 C 4.869354 8.763197 10.732022 3.509612 7.872065 29 C 4.210896 7.499314 9.667714 3.510464 6.815550 30 C 5.062682 8.584822 10.678287 2.592191 7.890990 31 C 6.457318 9.717861 11.828659 1.163398 9.206855 32 H 3.327858 4.926118 5.931271 10.929368 2.141607 33 H 2.988729 2.716210 4.209845 9.397930 2.164734 34 H 4.010832 3.298573 3.917844 11.028701 2.202755 35 H 2.762640 5.290668 7.049916 9.266119 2.817750 36 H 4.039084 5.459048 6.746851 11.019562 2.762499 37 H 3.254060 6.374642 7.829181 10.141259 3.496985 38 H 3.749046 1.948289 4.036740 9.602986 1.929582 39 H 5.196857 3.505228 4.760674 11.354460 2.707597 40 H 7.575117 5.862125 5.262861 14.999666 4.724600 41 H 7.517903 5.176184 5.465370 13.819743 4.711254 42 H 6.393857 3.227005 2.153619 12.953737 3.906298 43 H 3.358371 7.254953 8.677310 7.739146 5.765300 44 H 7.140365 2.102550 2.149266 12.004813 4.873280 45 H 4.093172 8.329397 10.067573 5.636275 7.080746 46 H 2.450280 5.710676 7.899030 5.654725 4.728242 47 H 5.836454 9.726265 11.636731 3.489861 8.858519 48 H 4.844864 7.624426 9.842583 3.491386 7.138946 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904933 3.062968 0.000000 15 C 1.502646 2.888821 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834937 4.485684 17 C 3.557543 3.637758 1.395858 3.607812 4.888572 18 C 3.664766 4.395277 5.858885 4.277793 2.217103 19 C 4.446224 4.371112 2.449747 4.857951 5.827532 20 C 4.737412 4.794627 2.440110 4.672657 6.149489 21 C 4.802080 2.524082 3.400148 5.990745 5.397271 22 C 3.912928 4.498495 6.152170 4.781141 2.437327 23 C 5.073049 5.064666 2.795423 5.185886 6.520192 24 C 4.923491 5.515825 6.979313 5.317803 3.577567 25 C 5.569847 3.465015 4.005090 6.469055 6.135271 26 C 6.153296 6.670683 8.285592 6.582120 4.722031 27 C 5.197999 5.746014 6.965671 5.365433 4.114057 28 C 7.343014 7.795174 9.378955 7.654602 5.969862 29 C 6.559486 7.017190 8.230612 6.631960 5.499619 30 C 7.520442 7.949070 9.357860 7.679179 6.297675 31 C 8.893680 9.271062 10.651398 8.982478 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185114 2.616074 34 H 2.744124 1.088832 2.862897 4.219211 3.069580 35 H 2.163089 4.183811 3.525525 1.090954 2.737770 36 H 2.169414 4.235994 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783055 3.728837 39 H 3.740340 3.883481 2.130571 3.605697 4.904351 40 H 5.163488 5.049770 3.426916 5.645033 6.478228 41 H 5.619855 5.707833 3.426486 5.375238 7.004543 42 H 4.966308 2.862691 3.708372 6.236780 5.562465 43 H 4.949855 5.359193 7.150848 5.830844 3.498378 44 H 6.419629 4.447749 4.797347 7.182829 6.978977 45 H 6.339493 6.861249 8.568461 6.881870 4.849372 46 H 4.542858 5.128413 6.104241 4.615496 3.705915 47 H 8.284972 8.708890 10.371852 8.626569 6.868454 48 H 7.024469 7.442860 8.469471 6.967800 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617280 6.750250 0.000000 19 C 1.385749 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432139 4.094492 6.831763 4.141328 4.714037 22 C 6.644806 7.241497 1.373309 8.007154 8.521342 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876824 7.707784 1.467784 9.228716 9.083717 25 C 4.595890 4.086191 7.275303 5.192025 4.733785 26 C 9.103094 9.074949 2.508354 10.470055 10.447738 27 C 8.047301 7.457069 2.478027 9.345308 8.832447 28 C 10.288512 10.054782 3.777564 11.645450 11.437860 29 C 9.363080 8.615411 3.758024 10.640945 9.976635 30 C 10.408480 9.852931 4.267242 11.726643 11.228111 31 C 11.747826 11.061671 5.696008 13.049161 12.424064 32 H 2.755005 3.850924 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603019 5.447139 5.719567 34 H 2.910739 4.164716 4.700118 4.191954 5.160260 35 H 4.557893 3.809587 4.073060 5.580070 4.970277 36 H 3.372654 2.980542 5.339606 4.158622 3.833320 37 H 4.559698 4.612156 4.325544 5.527742 5.568751 38 H 3.982588 2.870651 4.855551 5.030649 4.182782 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648184 1.083839 3.414479 41 H 3.846171 2.167108 8.856414 3.404110 1.084593 42 H 3.338917 4.593248 7.099275 3.973345 5.092377 43 H 7.563118 8.277377 2.219313 8.917087 9.545815 44 H 5.476795 4.611384 7.992625 5.951912 5.145299 45 H 9.243342 9.483315 2.740967 10.615398 10.832419 46 H 7.267125 6.483130 2.664670 8.519213 7.846966 47 H 11.230665 11.092505 4.655797 12.597287 12.474846 48 H 9.689712 8.684230 4.627762 10.909246 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711823 8.831850 0.000000 24 C 7.848536 2.536775 9.743064 0.000000 25 C 2.089060 7.647809 5.229282 7.992588 0.000000 26 C 8.946705 3.031408 11.056983 1.403410 9.163921 27 C 7.966112 3.767668 9.666361 1.403456 7.754544 28 C 9.991069 4.412899 12.145603 2.424965 9.996036 29 C 9.120140 4.950965 10.888665 2.425607 8.716580 30 C 10.072208 5.213361 12.072667 2.799706 9.795385 31 C 11.306215 6.618454 13.332010 4.228498 10.879467 32 H 4.796127 4.234466 4.852522 5.688890 5.923523 33 H 3.248885 3.772369 6.102533 4.616831 3.889312 34 H 2.646589 4.486126 5.144090 5.965891 4.132300 35 H 6.302700 4.869323 5.724851 4.861520 6.450918 36 H 5.962107 5.803431 4.326543 6.374316 6.414017 37 H 6.875388 4.699034 5.950021 5.372800 7.496378 38 H 3.673156 5.579487 5.078933 5.530403 3.132636 39 H 4.561113 7.204995 3.375561 7.307937 4.113675 40 H 4.628840 8.526022 2.163879 9.961504 5.923741 41 H 5.526687 9.388171 2.146381 9.745322 5.212940 42 H 1.080777 6.913453 4.802080 8.234493 3.148975 43 H 7.577623 1.081162 9.804315 2.946048 8.441345 44 H 3.134277 8.478474 5.777493 8.573208 1.081169 45 H 9.129520 2.740616 11.320886 2.164256 9.571425 46 H 7.305641 4.027157 8.744239 2.147713 6.984534 47 H 10.875709 5.078808 13.146370 3.409895 10.940106 48 H 9.419845 5.892399 11.023358 3.410798 8.786430 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510981 8.385685 33 H 5.721005 4.889312 6.811806 6.127552 6.989238 34 H 7.010729 6.408526 8.228730 7.720552 8.544579 35 H 6.183990 4.658772 7.121707 5.839185 6.976716 36 H 7.659748 6.338550 8.713616 7.572242 8.678370 37 H 6.511591 5.577174 7.608510 6.821538 7.746647 38 H 6.870214 5.152004 7.714894 6.226524 7.437805 39 H 8.702316 6.877812 9.572989 7.942252 9.238209 40 H 11.146312 10.185190 12.371097 11.508828 12.540446 41 H 11.132315 9.362303 12.046858 10.424754 11.728058 42 H 9.267906 8.513130 10.394524 9.725366 10.605179 43 H 2.929411 4.310483 4.261211 5.311830 5.293573 44 H 9.747152 8.184717 10.470886 9.027966 10.144064 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303252 3.305283 0.000000 34 H 9.906978 2.580050 1.778741 0.000000 35 H 8.216270 3.061735 4.281757 4.724172 0.000000 36 H 9.953325 2.502549 4.741063 4.523081 1.775829 37 H 9.052973 2.485091 4.904465 4.855810 1.774381 38 H 8.602026 4.033101 2.562089 3.473270 3.482403 39 H 10.377898 4.302695 4.507413 4.623824 3.485570 40 H 13.889924 4.520851 6.126350 4.664970 6.461749 41 H 12.858342 5.800983 6.571342 6.164234 5.526203 42 H 11.887199 4.723759 3.643598 2.545259 6.708979 43 H 6.627856 5.173383 4.588796 5.251769 5.931974 44 H 11.133570 6.856807 4.778918 5.183879 7.047002 45 H 4.583454 6.843951 5.938076 7.036784 6.643089 46 H 4.598775 5.559537 4.387310 5.894475 3.816310 47 H 2.672886 8.958310 7.709236 9.076289 8.137540 48 H 2.673324 8.039362 6.611588 8.245534 6.065086 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662393 2.400288 0.000000 40 H 4.973864 6.189568 6.007235 4.954067 0.000000 41 H 4.497755 6.267654 4.736809 2.502193 4.302630 42 H 6.196071 7.014358 4.497940 5.229183 4.223824 43 H 6.849708 5.676367 6.556599 8.259958 9.370433 44 H 7.089790 8.242456 3.651739 4.471448 6.714661 45 H 7.968665 6.712063 7.407854 9.222105 11.204177 46 H 5.511402 4.978022 4.227758 5.849173 9.409822 47 H 9.698675 8.516835 8.751707 10.635853 13.286646 48 H 7.819785 7.241992 6.308734 7.905750 11.833695 41 42 43 44 45 41 H 0.000000 42 H 5.994501 0.000000 43 H 10.431047 7.577736 0.000000 44 H 5.418916 4.165960 9.274564 0.000000 45 H 11.589057 9.329951 2.284358 10.236990 0.000000 46 H 8.332396 7.915552 4.775631 7.386290 4.298247 47 H 13.104331 11.234550 4.719090 11.424056 2.460388 48 H 10.350173 10.114603 6.331469 8.977077 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off 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 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213854399 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670980994 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000920 -0.000001519 -0.000001264 2 9 0.000000603 -0.000000935 0.000000687 3 9 -0.000000804 0.000000889 0.000002096 4 8 -0.000000480 0.000000714 0.000000196 5 7 -0.000000025 -0.000000358 0.000001888 6 7 0.000000107 -0.000000208 -0.000001036 7 7 0.000000124 0.000000102 0.000002042 8 7 0.000000355 -0.000000241 0.000003182 9 7 -0.000000637 0.000000850 -0.000002710 10 6 -0.000000056 -0.000000073 0.000000749 11 6 0.000000137 -0.000000060 -0.000000557 12 6 0.000000564 -0.000000520 0.000000888 13 6 -0.000000173 0.000000335 0.000000756 14 6 -0.000000389 0.000000415 -0.000001037 15 6 0.000000347 -0.000000551 -0.000000957 16 6 0.000000304 -0.000000263 0.000001339 17 6 -0.000000650 0.000001061 0.000001231 18 6 0.000000392 -0.000000577 -0.000001509 19 6 -0.000000118 -0.000000011 0.000001360 20 6 -0.000000941 0.000001192 0.000001644 21 6 0.000000820 -0.000000773 0.000002771 22 6 0.000000966 -0.000001441 -0.000001550 23 6 -0.000000032 0.000000783 0.000001810 24 6 0.000000176 -0.000000397 -0.000001866 25 6 -0.000000266 0.000000239 0.000003461 26 6 0.000000510 -0.000000767 -0.000002340 27 6 -0.000000388 0.000000410 -0.000001480 28 6 0.000000206 -0.000000487 -0.000002603 29 6 -0.000000391 0.000000708 -0.000001646 30 6 -0.000000186 0.000000271 -0.000002296 31 6 -0.000000518 0.000000576 -0.000002508 32 1 0.000000383 -0.000000587 -0.000000504 33 1 0.000000447 -0.000000640 0.000000770 34 1 0.000000691 -0.000001175 0.000000877 35 1 -0.000000634 0.000000945 -0.000001124 36 1 -0.000000550 0.000000753 -0.000000810 37 1 -0.000000258 0.000000318 -0.000001808 38 1 -0.000000395 0.000000767 0.000001118 39 1 -0.000000906 0.000001426 0.000001125 40 1 0.000000392 -0.000000449 0.000001628 41 1 -0.000001190 0.000001827 0.000001862 42 1 0.000000778 -0.000001165 0.000002576 43 1 0.000001279 -0.000001853 -0.000001871 44 1 -0.000000351 0.000000644 0.000003557 45 1 0.000000807 -0.000001388 -0.000002478 46 1 -0.000000509 0.000000740 -0.000001155 47 1 0.000000466 -0.000000815 -0.000002921 48 1 -0.000000922 0.000001291 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000056 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 18 103 DE= 5.18D-11 DEPred=-1.89D-11 R=-2.74D+00 Trust test=-2.74D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00149 0.00263 0.00346 0.00381 0.00602 Eigenvalues --- 0.00732 0.01012 0.01259 0.01458 0.01520 Eigenvalues --- 0.01818 0.01905 0.01931 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02185 0.02196 0.02210 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02466 0.02504 0.02515 0.02786 0.04042 Eigenvalues --- 0.04867 0.05119 0.05184 0.05575 0.05642 Eigenvalues --- 0.05687 0.05785 0.06091 0.06662 0.06964 Eigenvalues --- 0.07831 0.08059 0.08468 0.09185 0.12657 Eigenvalues --- 0.14037 0.15163 0.15539 0.15961 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16060 0.16083 0.16222 0.16447 0.17189 Eigenvalues --- 0.17458 0.19835 0.20700 0.21706 0.22097 Eigenvalues --- 0.22591 0.22766 0.23176 0.23862 0.24027 Eigenvalues --- 0.24484 0.24721 0.24931 0.24981 0.25017 Eigenvalues --- 0.25213 0.25615 0.25874 0.26616 0.27411 Eigenvalues --- 0.28456 0.28770 0.29774 0.31463 0.32122 Eigenvalues --- 0.32748 0.33741 0.34208 0.34415 0.34444 Eigenvalues --- 0.34463 0.34601 0.34865 0.35248 0.35338 Eigenvalues --- 0.35357 0.35371 0.35460 0.35524 0.35554 Eigenvalues --- 0.35865 0.35915 0.36017 0.36039 0.36567 Eigenvalues --- 0.37265 0.41152 0.41767 0.42325 0.42811 Eigenvalues --- 0.43692 0.44758 0.44990 0.45406 0.45901 Eigenvalues --- 0.46520 0.46586 0.47075 0.47472 0.47635 Eigenvalues --- 0.49027 0.49299 0.49745 0.50222 0.52317 Eigenvalues --- 0.52761 0.53792 0.55200 0.57192 0.60886 Eigenvalues --- 0.63239 0.67133 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.93651127D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38888 0.61112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 -0.00000 0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 -0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 0.00000 1.92301 A33 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.054187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626065 2 9 0 -3.561108 -1.002406 1.756597 3 9 0 -6.955651 -0.902761 -1.472372 4 8 0 -0.769953 0.268947 -1.209486 5 7 0 -2.130618 1.985610 0.760066 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849552 2.695016 -0.354479 8 7 0 -3.718482 3.485799 0.630263 9 7 0 8.607269 0.942451 -1.740270 10 6 0 -1.496286 -0.218683 -0.105504 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062285 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794985 0.471495 17 6 0 -3.418634 -0.215437 -1.772593 18 6 0 2.653127 -0.967867 1.079331 19 6 0 -5.274815 -0.964053 0.165433 20 6 0 -4.753960 -0.374368 -2.131856 21 6 0 -3.251883 2.459109 1.323199 22 6 0 2.408397 -1.239985 2.402976 23 6 0 -5.662020 -0.746225 -1.150354 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830400 3.583200 -0.386463 26 6 0 5.137019 -0.648871 1.222022 27 6 0 3.977535 -0.103083 -0.828209 28 6 0 6.339014 -0.258815 0.653338 29 6 0 5.174327 0.288150 -1.408383 30 6 0 6.362762 0.213457 -0.667793 31 6 0 7.599856 0.615101 -1.259171 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061073 1.186852 34 1 0 -1.753684 0.384205 1.997445 35 1 0 -0.131601 -2.137468 -1.653281 36 1 0 -1.793622 -2.675191 -1.333735 37 1 0 -0.427013 -3.514975 -0.574563 38 1 0 -0.980845 1.219556 -1.284095 39 1 0 -2.686655 0.069166 -2.520300 40 1 0 -5.989028 -1.252766 0.927832 41 1 0 -5.091592 -0.214704 -3.150116 42 1 0 -3.676764 2.036310 2.222530 43 1 0 3.091390 -1.215990 3.240744 44 1 0 -2.896493 4.326359 -1.168941 45 1 0 5.135847 -1.027346 2.239269 46 1 0 3.050998 -0.047918 -1.389649 47 1 0 7.261728 -0.322000 1.221118 48 1 0 5.196960 0.653352 -2.430191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814236 7 N 5.872960 4.588790 6.345544 2.789691 1.350728 8 N 7.093369 4.630051 5.844638 4.735676 2.188316 9 N 9.346144 12.809370 15.674217 9.416350 11.074388 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251128 9.942034 4.299520 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881790 3.502219 5.730208 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042684 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618534 11.076302 5.078465 6.592798 25 C 7.018094 5.114139 6.190375 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453445 7.744187 27 C 4.966229 8.020046 10.981302 4.777282 6.647916 28 C 6.078595 9.989120 13.478925 7.367908 8.762619 29 C 6.285157 9.380323 12.188467 5.947638 7.806776 30 C 6.760331 10.287817 13.389302 7.153470 8.792997 31 C 8.185126 11.673830 14.635988 8.377112 10.031836 32 H 2.798065 2.367221 6.087576 3.310515 4.052878 33 H 3.247187 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967610 6.937211 2.528889 5.178811 36 H 4.822859 3.933494 5.459604 3.119501 5.120609 37 H 3.893302 4.644336 7.088924 3.852117 5.911001 38 H 5.147891 4.565160 6.343343 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775819 3.076404 5.748177 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076147 6.608583 44 H 7.960989 6.115245 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960802 8.004215 46 H 4.891119 7.384434 10.043437 3.838298 5.967047 47 H 6.783149 10.857415 14.481921 8.412191 9.682654 48 H 7.108836 9.847563 12.289218 6.102618 8.102225 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692848 12.806724 0.000000 10 C 3.188371 2.945577 4.382088 10.300607 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563352 2.419066 3.596580 10.368400 1.549739 13 C 4.629671 3.311498 4.123610 11.727963 1.531760 14 C 3.005465 5.364707 6.864313 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499268 4.148115 4.289140 12.852688 2.570415 17 C 5.439416 3.597750 4.422982 12.081560 2.544528 18 C 1.375641 5.978850 7.786797 6.859393 4.379810 19 C 6.830555 5.039000 4.737026 14.141383 3.860864 20 C 6.781786 4.584296 4.858230 13.431671 3.839634 21 C 6.057988 2.199269 1.323619 12.341984 3.506263 22 C 2.314645 6.420117 7.938147 7.768882 4.752059 23 C 7.359680 5.197159 4.985775 14.380968 4.327050 24 C 2.448461 6.701741 8.668231 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816371 4.038949 26 C 3.734122 7.904373 9.791097 4.832196 6.778504 27 C 2.826804 6.481413 8.616025 4.833160 5.522534 28 C 4.869353 8.763185 10.732003 3.509612 7.872062 29 C 4.210899 7.499239 9.667630 3.510463 6.815529 30 C 5.062683 8.584777 10.678232 2.592191 7.890978 31 C 6.457319 9.717810 11.828594 1.163398 9.206842 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988706 2.716211 4.209843 9.397886 2.164734 34 H 4.010817 3.298573 3.917844 11.028667 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039090 5.459047 6.746864 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141290 3.496985 38 H 3.749035 1.948286 4.036741 9.602958 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575112 5.862130 5.262882 14.999654 4.724600 41 H 7.517906 5.176184 5.465384 13.819749 4.711254 42 H 6.393841 3.227006 2.153618 12.953678 3.906305 43 H 3.358371 7.254964 8.677315 7.739141 5.765307 44 H 7.140347 2.102550 2.149266 12.004741 4.873283 45 H 4.093166 8.329424 10.067597 5.636276 7.080754 46 H 2.450287 5.710574 7.898928 5.654725 4.728211 47 H 5.836451 9.726269 11.636728 3.489861 8.858521 48 H 4.844868 7.624324 9.842471 3.491385 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637756 1.395858 3.607817 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397270 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515805 6.979309 5.317811 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153293 6.670683 8.285593 6.582113 4.722029 27 C 5.198003 5.745964 6.965658 5.365463 4.114059 28 C 7.343012 7.795165 9.378954 7.654601 5.969861 29 C 6.559490 7.017139 8.230599 6.631990 5.499620 30 C 7.520443 7.949039 9.357852 7.679194 6.297676 31 C 8.893681 9.271027 10.651390 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562465 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447749 4.797356 7.182833 6.978976 45 H 6.339486 6.861269 8.568465 6.881848 4.849367 46 H 4.542866 5.128342 6.104222 4.615545 3.705920 47 H 8.284969 8.708892 10.371854 8.626561 6.868451 48 H 7.024475 7.442793 8.469453 6.967842 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432153 4.094500 6.831748 4.141342 4.714046 22 C 6.644804 7.241503 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083719 25 C 4.595902 4.086199 7.275289 5.192038 4.733796 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047286 7.457064 2.478026 9.345297 8.832446 28 C 10.288507 10.054786 3.777563 11.645447 11.437864 29 C 9.363064 8.615406 3.758024 10.640934 9.976634 30 C 10.408470 9.852931 4.267242 11.726636 11.228113 31 C 11.747815 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603005 5.447138 5.719567 34 H 2.910734 4.164711 4.700108 4.191949 5.160254 35 H 4.557898 3.809596 4.073063 5.580078 4.970288 36 H 3.372660 2.980546 5.339608 4.158630 3.833326 37 H 4.559700 4.612160 4.325550 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593256 7.099261 3.973361 5.092386 43 H 7.563117 8.277383 2.219313 8.917084 9.545820 44 H 5.476807 4.611393 7.992612 5.951927 5.145311 45 H 9.243343 9.483321 2.740965 10.615398 10.832423 46 H 7.267105 6.483121 2.664670 8.519199 7.846962 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689692 8.684222 4.627762 10.909232 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848507 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229295 7.992560 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163919 27 C 7.966044 3.767664 9.666356 1.403456 7.754470 28 C 9.991052 4.412899 12.145604 2.424964 9.996020 29 C 9.120066 4.950961 10.888660 2.425607 8.716497 30 C 10.072159 5.213359 12.072665 2.799705 9.795332 31 C 11.306159 6.618452 13.332007 4.228497 10.879406 32 H 4.796135 4.234465 4.852519 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616806 3.889311 34 H 2.646589 4.486130 5.144084 5.965873 4.132300 35 H 6.302706 4.869320 5.724861 4.861527 6.450921 36 H 5.962119 5.803428 4.326552 6.374323 6.414024 37 H 6.875395 4.699028 5.950026 5.372815 7.496382 38 H 3.673157 5.579497 5.078936 5.530392 3.132636 39 H 4.561117 7.205003 3.375561 7.307941 4.113679 40 H 4.628855 8.526016 2.163879 9.961496 5.923755 41 H 5.526695 9.388177 2.146381 9.745327 5.212950 42 H 1.080777 6.913454 4.802092 8.234466 3.148975 43 H 7.577627 1.081162 9.804316 2.946045 8.441354 44 H 3.134276 8.478480 5.777508 8.573179 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571452 46 H 7.305548 4.027153 8.744231 2.147713 6.984429 47 H 10.875706 5.078810 13.146372 3.409895 10.940107 48 H 9.419747 5.892394 11.023351 3.410798 8.786316 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076686 7.510985 8.385686 33 H 5.721005 4.889250 6.811795 6.127491 6.989200 34 H 7.010728 6.408482 8.228721 7.720507 8.544550 35 H 6.183983 4.658805 7.121705 5.839218 6.976731 36 H 7.659742 6.338576 8.713615 7.572270 8.678384 37 H 6.511584 5.577221 7.608511 6.821585 7.746673 38 H 6.870218 5.151964 7.714892 6.226484 7.437783 39 H 8.702323 6.877810 9.572996 7.942251 9.238211 40 H 11.146307 10.185177 12.371091 11.508814 12.540436 41 H 11.132321 9.362307 12.046865 10.424758 11.728063 42 H 9.267900 8.513066 10.394506 9.725296 10.605132 43 H 2.929414 4.310475 4.261211 5.311822 5.293568 44 H 9.747150 8.184639 10.470870 9.027879 10.144009 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303211 3.305283 0.000000 34 H 9.906946 2.580051 1.778741 0.000000 35 H 8.216288 3.061735 4.281752 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485091 4.904462 4.855809 1.774381 38 H 8.602000 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507413 4.623819 3.485578 40 H 13.889913 4.520848 6.126349 4.664964 6.461756 41 H 12.858348 5.800981 6.571342 6.164229 5.526215 42 H 11.887145 4.723770 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588805 5.251776 5.931970 44 H 11.133505 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843943 5.938100 7.036802 6.643066 46 H 4.598775 5.559544 4.387222 5.894413 3.816367 47 H 2.672886 8.958307 7.709238 9.076291 8.137530 48 H 2.673323 8.039368 6.611510 8.245475 6.065133 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662397 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736812 2.502194 4.302630 42 H 6.196087 7.014369 4.497942 5.229188 4.223841 43 H 6.849705 5.676359 6.556611 8.259967 9.370427 44 H 7.089795 8.242460 3.651738 4.471454 6.714676 45 H 7.968644 6.712031 7.407873 9.222113 11.204174 46 H 5.511445 4.978093 4.227693 5.849166 9.409806 47 H 9.698666 8.516824 8.751713 10.635861 13.286643 48 H 7.819825 7.242057 6.308677 7.905744 11.833678 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418927 4.165960 9.274573 0.000000 45 H 11.589063 9.329972 2.284369 10.237018 0.000000 46 H 8.332397 7.915467 4.775622 7.386181 4.298246 47 H 13.104339 11.234547 4.719092 11.424057 2.460389 48 H 10.350175 10.114512 6.331459 8.976955 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214747360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671874478 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2404 902. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3502. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2412 761. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000998 -0.000001501 -0.000001178 2 9 0.000000675 -0.000000956 0.000000853 3 9 -0.000000548 0.000000915 0.000002160 4 8 -0.000000439 0.000000678 0.000000489 5 7 0.000000250 -0.000000362 0.000001954 6 7 0.000000061 -0.000000191 -0.000001184 7 7 -0.000000057 0.000000222 0.000002250 8 7 0.000000248 -0.000000350 0.000003487 9 7 -0.000000659 0.000000821 -0.000002702 10 6 -0.000000049 0.000000077 0.000000458 11 6 0.000000096 -0.000000175 -0.000000553 12 6 0.000000440 -0.000000607 0.000001003 13 6 -0.000000175 0.000000293 0.000000915 14 6 -0.000000363 0.000000512 -0.000001099 15 6 0.000000357 -0.000000521 -0.000000958 16 6 0.000000170 -0.000000209 0.000001006 17 6 -0.000000647 0.000001028 0.000001221 18 6 0.000000416 -0.000000665 -0.000001538 19 6 0.000000049 -0.000000035 0.000001482 20 6 -0.000000789 0.000001258 0.000001613 21 6 0.000000569 -0.000000739 0.000002653 22 6 0.000000878 -0.000001402 -0.000001550 23 6 -0.000000459 0.000000705 0.000001781 24 6 0.000000224 -0.000000344 -0.000001781 25 6 -0.000000006 0.000000217 0.000003037 26 6 0.000000447 -0.000000772 -0.000002282 27 6 -0.000000302 0.000000384 -0.000001541 28 6 0.000000236 -0.000000472 -0.000002517 29 6 -0.000000514 0.000000695 -0.000001789 30 6 -0.000000247 0.000000270 -0.000002282 31 6 -0.000000422 0.000000599 -0.000002527 32 1 0.000000383 -0.000000593 -0.000000513 33 1 0.000000472 -0.000000678 0.000000742 34 1 0.000000780 -0.000001104 0.000000905 35 1 -0.000000656 0.000000910 -0.000001117 36 1 -0.000000530 0.000000760 -0.000000795 37 1 -0.000000259 0.000000313 -0.000001788 38 1 -0.000000459 0.000000718 0.000001081 39 1 -0.000000957 0.000001442 0.000001083 40 1 0.000000346 -0.000000448 0.000001590 41 1 -0.000001190 0.000001832 0.000001834 42 1 0.000000892 -0.000001200 0.000002539 43 1 0.000001221 -0.000001879 -0.000001829 44 1 -0.000000380 0.000000709 0.000003538 45 1 0.000000847 -0.000001336 -0.000002502 46 1 -0.000000524 0.000000715 -0.000001166 47 1 0.000000477 -0.000000802 -0.000002902 48 1 -0.000000902 0.000001266 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003538 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000016 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 104 DE= -3.46D-11 DEPred=-3.05D-11 R= 1.13D+00 Trust test= 1.13D+00 RLast= 9.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00133 0.00245 0.00353 0.00379 0.00608 Eigenvalues --- 0.00729 0.01014 0.01300 0.01463 0.01519 Eigenvalues --- 0.01816 0.01907 0.01936 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02210 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02410 Eigenvalues --- 0.02477 0.02502 0.02518 0.02787 0.04045 Eigenvalues --- 0.04867 0.05137 0.05196 0.05591 0.05643 Eigenvalues --- 0.05687 0.05786 0.06113 0.06674 0.06940 Eigenvalues --- 0.07849 0.08076 0.08477 0.09187 0.12670 Eigenvalues --- 0.14207 0.15170 0.15594 0.15964 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16013 Eigenvalues --- 0.16057 0.16086 0.16229 0.16445 0.17193 Eigenvalues --- 0.17487 0.19858 0.20734 0.21806 0.22091 Eigenvalues --- 0.22615 0.22762 0.23189 0.23903 0.24030 Eigenvalues --- 0.24498 0.24712 0.24927 0.24983 0.25020 Eigenvalues --- 0.25211 0.25620 0.25880 0.26638 0.27413 Eigenvalues --- 0.28458 0.28800 0.29784 0.31458 0.32208 Eigenvalues --- 0.32769 0.33771 0.34207 0.34423 0.34450 Eigenvalues --- 0.34473 0.34602 0.34867 0.35271 0.35339 Eigenvalues --- 0.35355 0.35380 0.35461 0.35526 0.35556 Eigenvalues --- 0.35864 0.35911 0.36031 0.36049 0.36592 Eigenvalues --- 0.37242 0.41229 0.41812 0.42331 0.42823 Eigenvalues --- 0.43654 0.44853 0.44970 0.45408 0.45961 Eigenvalues --- 0.46525 0.46708 0.47137 0.47477 0.47638 Eigenvalues --- 0.49021 0.49313 0.49762 0.50403 0.52305 Eigenvalues --- 0.52735 0.53833 0.55220 0.57225 0.60971 Eigenvalues --- 0.63305 0.67168 1.26668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.82182319D-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: 0.75345 0.24655 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 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D96 3.13984 0.00000 -0.00000 0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.900953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641739 2.626066 2 9 0 -3.561110 -1.002410 1.756594 3 9 0 -6.955649 -0.902763 -1.472379 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130623 1.985609 0.760073 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849558 2.695019 -0.354470 8 7 0 -3.718491 3.485795 0.630270 9 7 0 8.607273 0.942436 -1.740276 10 6 0 -1.496286 -0.218680 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792762 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892610 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794987 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967864 1.079330 19 6 0 -5.274815 -0.964057 0.165428 20 6 0 -4.753957 -0.374365 -2.131859 21 6 0 -3.251890 2.459104 1.323205 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662018 -0.746226 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583201 -0.386453 26 6 0 5.137019 -0.648859 1.222025 27 6 0 3.977539 -0.103098 -0.828215 28 6 0 6.339014 -0.258806 0.653340 29 6 0 5.174331 0.288131 -1.408391 30 6 0 6.362765 0.213450 -0.667797 31 6 0 7.599860 0.615090 -1.259176 32 1 0 -1.534429 -2.011543 1.065253 33 1 0 -0.322358 1.061075 1.186858 34 1 0 -1.753688 0.384202 1.997449 35 1 0 -0.131600 -2.137460 -1.653282 36 1 0 -1.793619 -2.675187 -1.333737 37 1 0 -0.427009 -3.514970 -0.574567 38 1 0 -0.980846 1.219563 -1.284089 39 1 0 -2.686653 0.069173 -2.520299 40 1 0 -5.989028 -1.252773 0.927825 41 1 0 -5.091588 -0.214699 -3.150119 42 1 0 -3.676771 2.036302 2.222534 43 1 0 3.091390 -1.215984 3.240745 44 1 0 -2.896501 4.326362 -1.168930 45 1 0 5.135845 -1.027321 2.239278 46 1 0 3.051004 -0.047943 -1.389659 47 1 0 7.261727 -0.321982 1.221123 48 1 0 5.196967 0.653321 -2.430203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998505 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330738 8.685754 3.058349 4.814241 7 N 5.872956 4.588789 6.345543 2.789692 1.350728 8 N 7.093364 4.630050 5.844636 4.735676 2.188316 9 N 9.346144 12.809375 15.674216 9.416352 11.074402 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594283 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393141 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299519 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881786 3.502217 5.730207 4.167886 1.341102 22 C 1.712961 6.009098 10.139893 5.042681 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618538 11.076303 5.078465 6.592805 25 C 7.018089 5.114138 6.190373 3.988368 2.087227 26 C 4.704354 8.721709 12.391807 6.453443 7.744188 27 C 4.966230 8.020052 10.981303 4.777287 6.647933 28 C 6.078595 9.989123 13.478925 7.367907 8.762622 29 C 6.285158 9.380329 12.188467 5.947642 7.806794 30 C 6.760331 10.287822 13.389302 7.153472 8.793008 31 C 8.185127 11.673835 14.635988 8.377114 10.031849 32 H 2.798066 2.367222 6.087577 3.310515 4.052877 33 H 3.247182 3.882279 7.411394 2.563249 2.075267 34 H 3.287753 2.290738 6.384073 3.356400 2.058563 35 H 4.398904 4.967609 6.937207 2.528890 5.178811 36 H 4.822860 3.933491 5.459602 3.119503 5.120609 37 H 3.893306 4.644336 7.088922 3.852117 5.911001 38 H 5.147887 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775816 3.076403 5.748176 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076144 6.608582 44 H 7.960984 6.115244 6.626651 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960799 8.004209 46 H 4.891119 7.384441 10.043438 3.838306 5.967071 47 H 6.783149 10.857417 14.481920 8.412189 9.682653 48 H 7.108837 9.847570 12.289219 6.102625 8.102249 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692863 12.806742 0.000000 10 C 3.188373 2.945577 4.382087 10.300611 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311497 4.123609 11.727965 1.531760 14 C 3.005463 5.364707 6.864312 10.069060 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499270 4.148114 4.289138 12.852691 2.570415 17 C 5.439416 3.597749 4.422981 12.081561 2.544528 18 C 1.375641 5.978853 7.786801 6.859393 4.379811 19 C 6.830556 5.038999 4.737024 14.141386 3.860864 20 C 6.781786 4.584295 4.858228 13.431671 3.839634 21 C 6.057993 2.199269 1.323619 12.341999 3.506262 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197159 4.985773 14.380969 4.327050 24 C 2.448461 6.701747 8.668239 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816388 4.038949 26 C 3.734122 7.904372 9.791097 4.832196 6.778504 27 C 2.826803 6.481431 8.616044 4.833160 5.522539 28 C 4.869353 8.763188 10.732007 3.509612 7.872063 29 C 4.210899 7.499258 9.667651 3.510463 6.815535 30 C 5.062683 8.584788 10.678246 2.592191 7.890981 31 C 6.457319 9.717823 11.828610 1.163398 9.206845 32 H 3.327859 4.926119 5.931278 10.929369 2.141607 33 H 2.988713 2.716211 4.209843 9.397899 2.164734 34 H 4.010821 3.298573 3.917844 11.028677 2.202753 35 H 2.762646 5.290666 7.049922 9.266133 2.817749 36 H 4.039088 5.459048 6.746862 11.019575 2.762498 37 H 3.254070 6.374641 7.829188 10.141282 3.496985 38 H 3.749038 1.948287 4.036741 9.602965 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575113 5.862129 5.262880 14.999657 4.724600 41 H 7.517906 5.176184 5.465382 13.819748 4.711254 42 H 6.393846 3.227006 2.153618 12.953693 3.906304 43 H 3.358371 7.254962 8.677314 7.739142 5.765306 44 H 7.140351 2.102550 2.149266 12.004758 4.873283 45 H 4.093167 8.329417 10.067591 5.636276 7.080752 46 H 2.450285 5.710600 7.898954 5.654725 4.728219 47 H 5.836452 9.726268 11.636728 3.489861 8.858520 48 H 4.844867 7.624350 9.842500 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400157 5.990752 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153294 6.670684 8.285593 6.582115 4.722029 27 C 5.198002 5.745978 6.965661 5.365455 4.114058 28 C 7.343013 7.795168 9.378955 7.654601 5.969861 29 C 6.559489 7.017153 8.230603 6.631983 5.499620 30 C 7.520443 7.949048 9.357854 7.679190 6.297676 31 C 8.893681 9.271037 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645036 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862693 3.708382 6.236789 5.562466 43 H 4.949856 5.359200 7.150852 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339488 6.861264 8.568464 6.881853 4.849368 46 H 4.542864 5.128361 6.104227 4.615533 3.705919 47 H 8.284970 8.708892 10.371854 8.626563 6.868452 48 H 7.024473 7.442811 8.469457 6.967831 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094499 6.831752 4.141341 4.714045 22 C 6.644805 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083719 25 C 4.595900 4.086198 7.275293 5.192037 4.733794 26 C 9.103092 9.074953 2.508354 10.470054 10.447741 27 C 8.047290 7.457065 2.478027 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645448 11.437863 29 C 9.363068 8.615408 3.758024 10.640937 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696008 13.049155 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823613 33 H 4.123103 4.469312 3.603009 5.447138 5.719567 34 H 2.910734 4.164711 4.700112 4.191949 5.160254 35 H 4.557896 3.809594 4.073062 5.580076 4.970285 36 H 3.372658 2.980545 5.339608 4.158628 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593255 7.099265 3.973359 5.092385 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476806 4.611392 7.992615 5.951925 5.145309 45 H 9.243343 9.483320 2.740966 10.615399 10.832422 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689697 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711834 8.831850 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229293 7.992567 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163919 27 C 7.966062 3.767665 9.666357 1.403456 7.754488 28 C 9.991056 4.412899 12.145604 2.424964 9.996023 29 C 9.120085 4.950962 10.888661 2.425607 8.716518 30 C 10.072171 5.213360 12.072665 2.799705 9.795345 31 C 11.306173 6.618453 13.332007 4.228497 10.879421 32 H 4.796134 4.234465 4.852521 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616813 3.889311 34 H 2.646589 4.486130 5.144085 5.965878 4.132300 35 H 6.302705 4.869321 5.724857 4.861526 6.450921 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875394 4.699029 5.950025 5.372811 7.496381 38 H 3.673157 5.579494 5.078935 5.530394 3.132636 39 H 4.561117 7.205001 3.375561 7.307940 4.113679 40 H 4.628853 8.526018 2.163879 9.961498 5.923753 41 H 5.526694 9.388176 2.146381 9.745326 5.212948 42 H 1.080777 6.913454 4.802091 8.234473 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777506 8.573186 1.081169 45 H 9.129537 2.740619 11.320888 2.164256 9.571445 46 H 7.305572 4.027154 8.744233 2.147713 6.984456 47 H 10.875706 5.078809 13.146372 3.409895 10.940106 48 H 9.419772 5.892396 11.023352 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721005 4.889267 6.811799 6.127508 6.989211 34 H 7.010730 6.408494 8.228725 7.720520 8.544559 35 H 6.183985 4.658797 7.121706 5.839210 6.976727 36 H 7.659744 6.338570 8.713616 7.572263 8.678381 37 H 6.511585 5.577209 7.608510 6.821573 7.746666 38 H 6.870217 5.151974 7.714892 6.226494 7.437788 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371093 11.508818 12.540439 41 H 11.132320 9.362306 12.046863 10.424757 11.728062 42 H 9.267902 8.513083 10.394511 9.725314 10.605144 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747150 8.184659 10.470873 9.027901 10.144022 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724171 0.000000 36 H 9.953337 2.502549 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623820 3.485576 40 H 13.889916 4.520849 6.126349 4.664964 6.461753 41 H 12.858346 5.800982 6.571342 6.164229 5.526212 42 H 11.887159 4.723768 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588804 5.251776 5.931971 44 H 11.133521 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843945 5.938094 7.036799 6.643072 46 H 4.598775 5.559542 4.387246 5.894430 3.816352 47 H 2.672886 8.958307 7.709238 9.076292 8.137533 48 H 2.673323 8.039366 6.611531 8.245491 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196084 7.014367 4.497942 5.229187 4.223840 43 H 6.849706 5.676361 6.556608 8.259965 9.370429 44 H 7.089795 8.242460 3.651739 4.471453 6.714674 45 H 7.968649 6.712039 7.407868 9.222111 11.204175 46 H 5.511435 4.978075 4.227709 5.849168 9.409810 47 H 9.698669 8.516827 8.751711 10.635859 13.286644 48 H 7.819815 7.242040 6.308691 7.905745 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589061 9.329967 2.284366 10.237011 0.000000 46 H 8.332397 7.915489 4.775625 7.386209 4.298246 47 H 13.104337 11.234548 4.719091 11.424056 2.460389 48 H 10.350174 10.114536 6.331462 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213500181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670627269 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3584. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3017 283. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001014 -0.000001500 -0.000001192 2 9 0.000000673 -0.000000951 0.000000874 3 9 -0.000000588 0.000000916 0.000002152 4 8 -0.000000458 0.000000697 0.000000462 5 7 0.000000063 -0.000000310 0.000002078 6 7 0.000000009 -0.000000183 -0.000001231 7 7 0.000000005 0.000000165 0.000002178 8 7 0.000000229 -0.000000433 0.000003616 9 7 -0.000000628 0.000000846 -0.000002715 10 6 -0.000000075 0.000000042 0.000000482 11 6 0.000000056 -0.000000158 -0.000000566 12 6 0.000000446 -0.000000608 0.000000992 13 6 -0.000000226 0.000000284 0.000000888 14 6 -0.000000363 0.000000505 -0.000001109 15 6 0.000000405 -0.000000530 -0.000000945 16 6 0.000000187 -0.000000185 0.000000891 17 6 -0.000000596 0.000001021 0.000001314 18 6 0.000000329 -0.000000673 -0.000001545 19 6 0.000000082 -0.000000029 0.000001526 20 6 -0.000000762 0.000001260 0.000001599 21 6 0.000000655 -0.000000763 0.000002635 22 6 0.000000861 -0.000001438 -0.000001441 23 6 -0.000000457 0.000000701 0.000001798 24 6 0.000000296 -0.000000340 -0.000001781 25 6 0.000000005 0.000000280 0.000002985 26 6 0.000000552 -0.000000791 -0.000002251 27 6 -0.000000305 0.000000440 -0.000001643 28 6 0.000000246 -0.000000431 -0.000002678 29 6 -0.000000325 0.000000718 -0.000001691 30 6 -0.000000152 0.000000310 -0.000002339 31 6 -0.000000708 0.000000495 -0.000002393 32 1 0.000000399 -0.000000593 -0.000000519 33 1 0.000000477 -0.000000673 0.000000746 34 1 0.000000788 -0.000001098 0.000000883 35 1 -0.000000659 0.000000906 -0.000001110 36 1 -0.000000516 0.000000763 -0.000000786 37 1 -0.000000259 0.000000314 -0.000001785 38 1 -0.000000438 0.000000706 0.000001080 39 1 -0.000000963 0.000001429 0.000001091 40 1 0.000000344 -0.000000443 0.000001589 41 1 -0.000001205 0.000001828 0.000001818 42 1 0.000000918 -0.000001150 0.000002473 43 1 0.000001237 -0.000001876 -0.000001837 44 1 -0.000000379 0.000000717 0.000003522 45 1 0.000000829 -0.000001368 -0.000002514 46 1 -0.000000553 0.000000730 -0.000001148 47 1 0.000000444 -0.000000828 -0.000002914 48 1 -0.000000934 0.000001278 -0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000042 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 18 105 DE= -1.64D-11 DEPred=-2.90D-12 R= 5.64D+00 Trust test= 5.64D+00 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00159 0.00268 0.00342 0.00377 0.00599 Eigenvalues --- 0.00735 0.01003 0.01267 0.01457 0.01519 Eigenvalues --- 0.01819 0.01906 0.01933 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02174 Eigenvalues --- 0.02185 0.02196 0.02210 0.02219 0.02224 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02409 Eigenvalues --- 0.02464 0.02505 0.02515 0.02783 0.04039 Eigenvalues --- 0.04866 0.05126 0.05199 0.05573 0.05642 Eigenvalues --- 0.05688 0.05783 0.06087 0.06660 0.06948 Eigenvalues --- 0.07837 0.08060 0.08475 0.09185 0.12637 Eigenvalues --- 0.14029 0.15149 0.15583 0.15959 0.15995 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16012 Eigenvalues --- 0.16058 0.16077 0.16229 0.16446 0.17183 Eigenvalues --- 0.17449 0.19856 0.20746 0.21724 0.22090 Eigenvalues --- 0.22596 0.22756 0.23183 0.23889 0.23983 Eigenvalues --- 0.24483 0.24714 0.24924 0.24982 0.25015 Eigenvalues --- 0.25204 0.25600 0.25872 0.26623 0.27414 Eigenvalues --- 0.28463 0.28781 0.29762 0.31498 0.32138 Eigenvalues --- 0.32757 0.33820 0.34187 0.34416 0.34435 Eigenvalues --- 0.34454 0.34604 0.34866 0.35221 0.35337 Eigenvalues --- 0.35353 0.35370 0.35458 0.35522 0.35553 Eigenvalues --- 0.35853 0.35907 0.36005 0.36054 0.36558 Eigenvalues --- 0.37229 0.41060 0.41735 0.42330 0.42816 Eigenvalues --- 0.43666 0.44797 0.44944 0.45404 0.45863 Eigenvalues --- 0.46518 0.46622 0.47039 0.47475 0.47614 Eigenvalues --- 0.49018 0.49337 0.49634 0.50312 0.52299 Eigenvalues --- 0.52740 0.53838 0.55190 0.57266 0.61001 Eigenvalues --- 0.63242 0.67225 1.26607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-2.50782189D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.59081328D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 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2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00001 0.00001 1.34439 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 0.00000 0.00000 0.00000 0.00000 -2.26059 D15 -0.19207 0.00000 0.00000 0.00000 0.00000 -0.19207 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00001 0.00001 -0.93115 D31 1.22560 0.00000 0.00000 0.00001 0.00001 1.22560 D32 -3.00741 0.00000 0.00000 0.00001 0.00001 -3.00740 D33 -3.00153 0.00000 0.00000 0.00001 0.00001 -3.00152 D34 -0.84478 0.00000 0.00000 0.00001 0.00001 -0.84477 D35 1.20540 0.00000 0.00000 0.00001 0.00001 1.20541 D36 1.17421 0.00000 0.00000 0.00001 0.00001 1.17422 D37 -2.95222 -0.00000 0.00000 0.00001 0.00001 -2.95222 D38 -0.90205 0.00000 0.00000 0.00001 0.00001 -0.90204 D39 1.23886 0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00002 0.00002 1.88130 D64 -1.24755 0.00000 0.00000 0.00002 0.00002 -1.24754 D65 -2.23667 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91768 0.00000 0.00000 0.00002 0.00002 0.91769 D67 -0.15296 0.00000 0.00000 0.00002 0.00002 -0.15294 D68 3.00139 0.00000 0.00000 0.00002 0.00002 3.00141 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00005 0.00005 -2.96450 D90 0.17929 0.00000 0.00000 0.00005 0.00005 0.17935 D91 0.19230 0.00000 0.00000 0.00006 0.00006 0.19236 D92 -2.94703 0.00000 0.00000 0.00006 0.00006 -2.94697 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000287 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.575546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641761 2.626066 2 9 0 -3.561104 -1.002386 1.756607 3 9 0 -6.955659 -0.902758 -1.472350 4 8 0 -0.769955 0.268927 -1.209500 5 7 0 -2.130603 1.985612 0.760045 6 7 0 1.554258 -1.071640 0.258288 7 7 0 -1.849537 2.695007 -0.354506 8 7 0 -3.718460 3.485807 0.630235 9 7 0 8.607257 0.942493 -1.740252 10 6 0 -1.496284 -0.218691 -0.105510 11 6 0 -0.874468 -1.586285 0.302047 12 6 0 -1.374052 0.792763 1.062270 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802693 -2.538983 -0.892598 15 6 0 0.487233 -1.411452 0.912908 16 6 0 -3.933903 -0.794976 0.471504 17 6 0 -3.418640 -0.215454 -1.772591 18 6 0 2.653124 -0.967874 1.079332 19 6 0 -5.274816 -0.964041 0.165449 20 6 0 -4.753967 -0.374381 -2.131848 21 6 0 -3.251863 2.459120 1.323178 22 6 0 2.408396 -1.239998 2.402976 23 6 0 -5.662025 -0.746224 -1.150339 24 6 0 3.939739 -0.572672 0.493818 25 6 0 -2.830380 3.583197 -0.386494 26 6 0 5.137022 -0.648923 1.222007 27 6 0 3.977521 -0.103021 -0.828184 28 6 0 6.339015 -0.258856 0.653327 29 6 0 5.174310 0.288222 -1.408354 30 6 0 6.362753 0.213478 -0.667782 31 6 0 7.599846 0.615134 -1.259156 32 1 0 -1.534435 -2.011544 1.065260 33 1 0 -0.322341 1.061070 1.186831 34 1 0 -1.753671 0.384215 1.997435 35 1 0 -0.131605 -2.137492 -1.653273 36 1 0 -1.793629 -2.675206 -1.333724 37 1 0 -0.427024 -3.514991 -0.574545 38 1 0 -0.980840 1.219537 -1.284113 39 1 0 -2.686662 0.069139 -2.520304 40 1 0 -5.989028 -1.252743 0.927854 41 1 0 -5.091603 -0.214727 -3.150109 42 1 0 -3.676744 2.036331 2.222513 43 1 0 3.091390 -1.216003 3.240744 44 1 0 -2.896472 4.326350 -1.168978 45 1 0 5.135856 -1.027450 2.239235 46 1 0 3.050977 -0.047818 -1.389611 47 1 0 7.261736 -0.322082 1.221091 48 1 0 5.196937 0.653473 -2.430145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549466 4.266677 6.301179 0.000000 5 N 4.998521 3.459422 6.050407 2.945756 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814223 7 N 5.872973 4.588788 6.345547 2.789691 1.350728 8 N 7.093380 4.630049 5.844641 4.735676 2.188316 9 N 9.346142 12.809355 15.674217 9.416342 11.074349 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371545 2.395310 3.813932 12 C 3.594299 2.913393 6.360300 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121680 6.393147 2.825925 4.996651 15 C 1.749683 4.155502 7.832296 2.984764 4.291442 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231273 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251121 9.942033 4.299523 5.631081 19 C 6.550692 2.338817 2.347631 4.868723 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881801 3.502216 5.730209 4.167886 1.341102 22 C 1.712962 6.009091 10.139892 5.042693 5.805712 23 C 7.502191 3.595806 1.342267 4.996637 4.856278 24 C 3.976361 7.618525 11.076302 5.078464 6.592780 25 C 7.018106 5.114138 6.190379 3.988367 2.087227 26 C 4.704354 8.721704 12.391808 6.453453 7.744195 27 C 4.966227 8.020028 10.981299 4.777266 6.647859 28 C 6.078595 9.989115 13.478927 7.367913 8.762617 29 C 6.285155 9.380304 12.188465 5.947622 7.806718 30 C 6.760329 10.287805 13.389302 7.153465 8.792966 31 C 8.185124 11.673816 14.635988 8.377105 10.031800 32 H 2.798063 2.367223 6.087572 3.310515 4.052879 33 H 3.247203 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290736 6.384072 3.356400 2.058564 35 H 4.398897 4.967615 6.937219 2.528888 5.178810 36 H 4.822854 3.933503 5.459610 3.119497 5.120610 37 H 3.893292 4.644341 7.088927 3.852116 5.911001 38 H 5.147901 4.565160 6.343345 0.976575 2.467267 39 H 6.424917 4.494972 4.501902 2.330640 3.839630 40 H 6.968552 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375715 42 H 5.775828 3.076401 5.748177 4.832375 2.128835 43 H 2.450050 6.819382 11.102007 6.076156 6.608586 44 H 7.961002 6.115244 6.626658 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960817 8.004247 46 H 4.891116 7.384409 10.043432 3.838267 5.966962 47 H 6.783150 10.857414 14.481923 8.412201 9.682667 48 H 7.108833 9.847540 12.289215 6.102594 8.102145 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692808 12.806676 0.000000 10 C 3.188366 2.945577 4.382088 10.300596 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563339 2.419065 3.596580 10.368370 1.549739 13 C 4.629668 3.311500 4.123612 11.727956 1.531760 14 C 3.005470 5.364707 6.864314 10.069079 2.546435 15 C 1.297128 4.891814 6.461494 8.860875 2.528675 16 C 5.499265 4.148115 4.289140 12.852679 2.570415 17 C 5.439415 3.597754 4.422985 12.081559 2.544528 18 C 1.375640 5.978842 7.786787 6.859392 4.379808 19 C 6.830553 5.039001 4.737027 14.141377 3.860864 20 C 6.781786 4.584300 4.858234 13.431672 3.839634 21 C 6.057975 2.199269 1.323619 12.341940 3.506263 22 C 2.314645 6.420122 7.938149 7.768879 4.752062 23 C 7.359679 5.197162 4.985778 14.380966 4.327050 24 C 2.448461 6.701724 8.668211 5.391894 5.480405 25 C 6.427153 1.323615 1.353480 11.816325 4.038950 26 C 3.734119 7.904383 9.791106 4.832195 6.778507 27 C 2.826808 6.481353 8.615961 4.833159 5.522515 28 C 4.869351 8.763186 10.732001 3.509612 7.872062 29 C 4.210903 7.499176 9.667562 3.510463 6.815512 30 C 5.062683 8.584744 10.678195 2.592190 7.890969 31 C 6.457319 9.717772 11.828550 1.163398 9.206831 32 H 3.327860 4.926119 5.931280 10.929371 2.141607 33 H 2.988690 2.716210 4.209842 9.397850 2.164734 34 H 4.010803 3.298573 3.917845 11.028636 2.202753 35 H 2.762651 5.290665 7.049924 9.266153 2.817750 36 H 4.039093 5.459047 6.746866 11.019593 2.762498 37 H 3.254083 6.374640 7.829190 10.141315 3.496985 38 H 3.749029 1.948286 4.036740 9.602938 1.929583 39 H 5.196859 3.505230 4.760685 11.354463 2.707596 40 H 7.575109 5.862130 5.262881 14.999646 4.724600 41 H 7.517907 5.176189 5.465388 13.819754 4.711254 42 H 6.393828 3.227006 2.153618 12.953635 3.906305 43 H 3.358371 7.254970 8.677317 7.739135 5.765310 44 H 7.140335 2.102550 2.149266 12.004692 4.873284 45 H 4.093159 8.329460 10.067636 5.636277 7.080763 46 H 2.450296 5.710479 7.898833 5.654725 4.728182 47 H 5.836448 9.726285 11.636744 3.489861 8.858525 48 H 4.844873 7.624233 9.842375 3.491385 7.138894 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834945 4.485680 17 C 3.557543 3.637757 1.395858 3.607818 4.888575 18 C 3.664765 4.395257 5.858881 4.277798 2.217102 19 C 4.446225 4.371111 2.449747 4.857962 5.827528 20 C 4.737412 4.794627 2.440110 4.672666 6.149491 21 C 4.802085 2.524083 3.400159 5.990754 5.397267 22 C 3.912928 4.498502 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185897 6.520191 24 C 4.923492 5.515789 6.979305 5.317818 3.577567 25 C 5.569849 3.465015 4.005101 6.469060 6.135269 26 C 6.153290 6.670687 8.285595 6.582104 4.722026 27 C 5.198007 5.745919 6.965647 5.365491 4.114061 28 C 7.343010 7.795162 9.378955 7.654597 5.969859 29 C 6.559494 7.017094 8.230588 6.632018 5.499623 30 C 7.520444 7.949013 9.357847 7.679206 6.297676 31 C 8.893682 9.270999 10.651383 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185109 2.616068 34 H 2.744122 1.088832 2.862892 4.219210 3.069572 35 H 2.163088 4.183807 3.525535 1.090954 2.737769 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704547 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704776 3.783053 3.728840 39 H 3.740339 3.883479 2.130570 3.605699 4.904355 40 H 5.163488 5.049768 3.426916 5.645044 6.478222 41 H 5.619856 5.707833 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708383 6.236792 5.562461 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339478 6.861292 8.568471 6.881822 4.849361 46 H 4.542874 5.128273 6.104204 4.615593 3.705925 47 H 8.284965 8.708900 10.371858 8.626548 6.868449 48 H 7.024482 7.442733 8.469437 6.967882 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094502 6.831737 4.141342 4.714049 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467784 9.228707 9.083720 25 C 4.595902 4.086203 7.275281 5.192040 4.733801 26 C 9.103091 9.074958 2.508353 10.470052 10.447745 27 C 8.047273 7.457059 2.478026 9.345288 8.832443 28 C 10.288505 10.054789 3.777563 11.645445 11.437867 29 C 9.363052 8.615402 3.758024 10.640924 9.976632 30 C 10.408462 9.852930 4.267241 11.726630 11.228114 31 C 11.747806 11.061668 5.696007 13.049146 12.424066 32 H 2.755001 3.850918 4.315680 3.987151 4.823608 33 H 4.123103 4.469312 3.602994 5.447138 5.719568 34 H 2.910733 4.164711 4.700096 4.191948 5.160254 35 H 4.557904 3.809601 4.073064 5.580085 4.970294 36 H 3.372668 2.980545 5.339610 4.158639 3.833328 37 H 4.559703 4.612160 4.325555 5.527750 5.568757 38 H 3.982591 2.870658 4.855547 5.030654 4.182788 39 H 3.354581 1.084370 6.522736 3.870306 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846171 2.167109 8.856421 3.404109 1.084593 42 H 3.338932 4.593257 7.099249 3.973359 5.092387 43 H 7.563114 8.277386 2.219312 8.917081 9.545821 44 H 5.476808 4.611398 7.992605 5.951929 5.145317 45 H 9.243346 9.483327 2.740964 10.615400 10.832427 46 H 7.267086 6.483110 2.664671 8.519185 7.846956 47 H 11.230665 11.092516 4.655797 12.597287 12.474857 48 H 9.689675 8.684214 4.627762 10.909220 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831849 0.000000 24 C 7.848487 2.536773 9.743062 0.000000 25 C 2.089060 7.647818 5.229298 7.992541 0.000000 26 C 8.946707 3.031412 11.056985 1.403410 9.163930 27 C 7.965985 3.767660 9.666351 1.403456 7.754406 28 C 9.991048 4.412900 12.145605 2.424964 9.996020 29 C 9.120004 4.950958 10.888656 2.425606 8.716429 30 C 10.072124 5.213357 12.072663 2.799705 9.795296 31 C 11.306118 6.618449 13.332005 4.228496 10.879364 32 H 4.796136 4.234464 4.852516 5.688891 5.923528 33 H 3.248882 3.772380 6.102532 4.616785 3.889310 34 H 2.646589 4.486127 5.144084 5.965854 4.132300 35 H 6.302707 4.869318 5.724868 4.861533 6.450922 36 H 5.962121 5.803427 4.326557 6.374328 6.414024 37 H 6.875396 4.699025 5.950029 5.372826 7.496382 38 H 3.673157 5.579504 5.078938 5.530384 3.132636 39 H 4.561120 7.205007 3.375561 7.307943 4.113684 40 H 4.628853 8.526012 2.163880 9.961490 5.923755 41 H 5.526698 9.388179 2.146381 9.745330 5.212956 42 H 1.080777 6.913452 4.802092 8.234446 3.148975 43 H 7.577628 1.081162 9.804315 2.946043 8.441359 44 H 3.134277 8.478486 5.777512 8.573162 1.081169 45 H 9.129577 2.740625 11.320890 2.164255 9.571491 46 H 7.305461 4.027148 8.744223 2.147713 6.984331 47 H 10.875719 5.078812 13.146375 3.409895 10.940125 48 H 9.419661 5.892389 11.023344 3.410797 8.786218 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.810995 6.132638 8.076684 7.510990 8.385687 33 H 5.721010 4.889193 6.811791 6.127435 6.989169 34 H 7.010729 6.408439 8.228715 7.720463 8.544524 35 H 6.183972 4.658836 7.121700 5.839248 6.976743 36 H 7.659733 6.338601 8.713611 7.572295 8.678395 37 H 6.511571 5.577265 7.608507 6.821629 7.746693 38 H 6.870227 5.151929 7.714895 6.226448 7.437767 39 H 8.702329 6.877807 9.573001 7.942248 9.238213 40 H 11.146305 10.185166 12.371088 11.508804 12.540429 41 H 11.132326 9.362308 12.046871 10.424761 11.728068 42 H 9.267905 8.513010 10.394501 9.725237 10.605098 43 H 2.929417 4.310467 4.261212 5.311813 5.293563 44 H 9.747163 8.184574 10.470871 9.027808 10.143972 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303177 3.305285 0.000000 34 H 9.906916 2.580053 1.778741 0.000000 35 H 8.216302 3.061734 4.281748 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053025 2.485090 4.904461 4.855809 1.774381 38 H 8.601982 4.033102 2.562088 3.473268 3.482402 39 H 10.377901 4.302689 4.507414 4.623820 3.485581 40 H 13.889905 4.520846 6.126348 4.664963 6.461764 41 H 12.858352 5.800977 6.571343 6.164229 5.526221 42 H 11.887106 4.723771 3.643596 2.545261 6.708988 43 H 6.627845 5.173382 4.588811 5.251774 5.931968 44 H 11.133461 6.856812 4.778916 5.183879 7.047006 45 H 4.583455 6.843935 5.938130 7.036821 6.643039 46 H 4.598774 5.559552 4.387136 5.894352 3.816423 47 H 2.672885 8.958303 7.709248 9.076295 8.137516 48 H 2.673323 8.039375 6.611435 8.245418 6.065178 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120402 4.662394 2.400294 0.000000 40 H 4.973883 6.189576 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736815 2.502194 4.302630 42 H 6.196090 7.014370 4.497942 5.229189 4.223839 43 H 6.849704 5.676356 6.556618 8.259972 9.370422 44 H 7.089796 8.242460 3.651738 4.471460 6.714677 45 H 7.968620 6.711994 7.407895 9.222120 11.204174 46 H 5.511488 4.978163 4.227632 5.849158 9.409792 47 H 9.698654 8.516807 8.751725 10.635868 13.286642 48 H 7.819863 7.242118 6.308625 7.905739 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431056 7.577738 0.000000 44 H 5.418935 4.165960 9.274579 0.000000 45 H 11.589066 9.330003 2.284385 10.237060 0.000000 46 H 8.332396 7.915387 4.775612 7.386081 4.298246 47 H 13.104346 11.234558 4.719096 11.424077 2.460391 48 H 10.350177 10.114432 6.331449 8.976851 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219657297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676784295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3064 377. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000960 -0.000001500 -0.000001193 2 9 0.000000669 -0.000000960 0.000000768 3 9 -0.000000462 0.000000922 0.000002181 4 8 -0.000000348 0.000000617 0.000000572 5 7 0.000000832 -0.000000647 0.000001728 6 7 0.000000189 -0.000000150 -0.000001061 7 7 -0.000000341 0.000000315 0.000002419 8 7 0.000000355 -0.000000083 0.000003081 9 7 -0.000000622 0.000000836 -0.000002719 10 6 -0.000000007 0.000000143 0.000000425 11 6 0.000000162 -0.000000174 -0.000000519 12 6 0.000000409 -0.000000606 0.000001024 13 6 -0.000000076 0.000000314 0.000001001 14 6 -0.000000362 0.000000498 -0.000001087 15 6 0.000000222 -0.000000549 -0.000000934 16 6 0.000000130 -0.000000268 0.000001302 17 6 -0.000000766 0.000001034 0.000001010 18 6 0.000000570 -0.000000664 -0.000001476 19 6 0.000000049 -0.000000039 0.000001462 20 6 -0.000000863 0.000001254 0.000001624 21 6 0.000000411 -0.000000570 0.000002565 22 6 0.000000950 -0.000001345 -0.000001849 23 6 -0.000000485 0.000000724 0.000001671 24 6 -0.000000002 -0.000000372 -0.000001789 25 6 -0.000000154 0.000000175 0.000003239 26 6 0.000000372 -0.000000747 -0.000002325 27 6 -0.000000254 0.000000332 -0.000001463 28 6 0.000000266 -0.000000517 -0.000002375 29 6 -0.000000767 0.000000668 -0.000001872 30 6 -0.000000302 0.000000241 -0.000002208 31 6 -0.000000254 0.000000644 -0.000002602 32 1 0.000000359 -0.000000591 -0.000000514 33 1 0.000000483 -0.000000693 0.000000740 34 1 0.000000763 -0.000001107 0.000000938 35 1 -0.000000637 0.000000920 -0.000001150 36 1 -0.000000559 0.000000754 -0.000000813 37 1 -0.000000261 0.000000309 -0.000001792 38 1 -0.000000544 0.000000744 0.000001068 39 1 -0.000000935 0.000001469 0.000001048 40 1 0.000000331 -0.000000452 0.000001600 41 1 -0.000001157 0.000001831 0.000001863 42 1 0.000000837 -0.000001327 0.000002741 43 1 0.000001188 -0.000001901 -0.000001802 44 1 -0.000000373 0.000000632 0.000003630 45 1 0.000000886 -0.000001314 -0.000002469 46 1 -0.000000469 0.000000717 -0.000001173 47 1 0.000000484 -0.000000793 -0.000002889 48 1 -0.000000879 0.000001276 -0.000001627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003630 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000062 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 18 106 DE= 3.77D-11 DEPred=-1.58D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00147 0.00246 0.00354 0.00374 0.00603 Eigenvalues --- 0.00730 0.01015 0.01292 0.01466 0.01519 Eigenvalues --- 0.01816 0.01907 0.01933 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02167 0.02175 Eigenvalues --- 0.02184 0.02196 0.02210 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02410 Eigenvalues --- 0.02477 0.02504 0.02521 0.02785 0.04044 Eigenvalues --- 0.04865 0.05122 0.05196 0.05599 0.05640 Eigenvalues --- 0.05687 0.05786 0.06117 0.06673 0.06940 Eigenvalues --- 0.07862 0.08068 0.08471 0.09183 0.12644 Eigenvalues --- 0.14168 0.15164 0.15548 0.15962 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16056 0.16085 0.16229 0.16437 0.17186 Eigenvalues --- 0.17473 0.19870 0.20717 0.21792 0.22092 Eigenvalues --- 0.22624 0.22760 0.23176 0.23901 0.24049 Eigenvalues --- 0.24499 0.24704 0.24925 0.24980 0.25017 Eigenvalues --- 0.25216 0.25615 0.25879 0.26624 0.27417 Eigenvalues --- 0.28465 0.28786 0.29779 0.31515 0.32227 Eigenvalues --- 0.32757 0.33833 0.34210 0.34422 0.34450 Eigenvalues --- 0.34479 0.34600 0.34864 0.35264 0.35338 Eigenvalues --- 0.35357 0.35375 0.35462 0.35534 0.35554 Eigenvalues --- 0.35873 0.35921 0.36047 0.36118 0.36581 Eigenvalues --- 0.37269 0.41262 0.41935 0.42326 0.42828 Eigenvalues --- 0.43598 0.44838 0.45025 0.45430 0.45931 Eigenvalues --- 0.46523 0.46623 0.47064 0.47475 0.47713 Eigenvalues --- 0.49028 0.49322 0.49782 0.50247 0.52320 Eigenvalues --- 0.52688 0.53865 0.55216 0.57272 0.60986 Eigenvalues --- 0.63277 0.67195 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.92588092D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41438 0.58562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 0.00000 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3.13909 0.00000 0.00000 -0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.098220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641752 2.626065 2 9 0 -3.561107 -1.002399 1.756600 3 9 0 -6.955654 -0.902759 -1.472365 4 8 0 -0.769954 0.268941 -1.209491 5 7 0 -2.130613 1.985610 0.760060 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849548 2.695013 -0.354487 8 7 0 -3.718475 3.485801 0.630255 9 7 0 8.607265 0.942464 -1.740264 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874465 -1.586280 0.302044 12 6 0 -1.374059 0.792762 1.062281 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802688 -2.538971 -0.892605 15 6 0 0.487235 -1.411447 0.912906 16 6 0 -3.933903 -0.794981 0.471498 17 6 0 -3.418636 -0.215442 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964049 0.165438 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251876 2.459112 1.323193 22 6 0 2.408396 -1.239990 2.402976 23 6 0 -5.662022 -0.746224 -1.150349 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830395 3.583199 -0.386472 26 6 0 5.137019 -0.648885 1.222018 27 6 0 3.977531 -0.103066 -0.828202 28 6 0 6.339014 -0.258825 0.653335 29 6 0 5.174322 0.288170 -1.408375 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615111 -1.259166 32 1 0 -1.534432 -2.011544 1.065255 33 1 0 -0.322349 1.061072 1.186845 34 1 0 -1.753679 0.384208 1.997442 35 1 0 -0.131602 -2.137475 -1.653279 36 1 0 -1.793624 -2.675196 -1.333732 37 1 0 -0.427017 -3.514980 -0.574558 38 1 0 -0.980843 1.219551 -1.284101 39 1 0 -2.686657 0.069158 -2.520301 40 1 0 -5.989028 -1.252758 0.927839 41 1 0 -5.091596 -0.214711 -3.150114 42 1 0 -3.676756 2.036316 2.222526 43 1 0 3.091390 -1.215996 3.240744 44 1 0 -2.896488 4.326356 -1.168952 45 1 0 5.135849 -1.027374 2.239260 46 1 0 3.050992 -0.047891 -1.389639 47 1 0 7.261729 -0.322021 1.221111 48 1 0 5.196954 0.653386 -2.430178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058348 4.814232 7 N 5.872965 4.588788 6.345544 2.789691 1.350728 8 N 7.093372 4.630049 5.844638 4.735676 2.188316 9 N 9.346143 12.809365 15.674216 9.416347 11.074376 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594291 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251126 9.942034 4.299521 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881793 3.502217 5.730209 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042687 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076302 5.078465 6.592792 25 C 7.018098 5.114138 6.190375 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453447 7.744188 27 C 4.966229 8.020041 10.981301 4.777278 6.647899 28 C 6.078595 9.989118 13.478926 7.367909 8.762617 29 C 6.285156 9.380317 12.188466 5.947633 7.806759 30 C 6.760331 10.287813 13.389302 7.153468 8.792987 31 C 8.185125 11.673825 14.635988 8.377109 10.031824 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563249 2.075267 34 H 3.287758 2.290737 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937213 2.528889 5.178811 36 H 4.822857 3.933497 5.459606 3.119500 5.120609 37 H 3.893299 4.644338 7.088924 3.852117 5.911001 38 H 5.147894 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330641 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775821 3.076403 5.748178 4.832376 2.128835 43 H 2.450049 6.819385 11.102008 6.076150 6.608584 44 H 7.960993 6.115244 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648958 6.960806 8.004222 46 H 4.891118 7.384426 10.043436 3.838289 5.967023 47 H 6.783149 10.857414 14.481921 8.412193 9.682656 48 H 7.108835 9.847556 12.289217 6.102611 8.102202 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692836 12.806709 0.000000 10 C 3.188370 2.945577 4.382088 10.300603 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563348 2.419066 3.596580 10.368390 1.549739 13 C 4.629670 3.311498 4.123610 11.727960 1.531760 14 C 3.005467 5.364707 6.864313 10.069069 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289139 12.852685 2.570415 17 C 5.439415 3.597751 4.422983 12.081560 2.544528 18 C 1.375641 5.978848 7.786794 6.859392 4.379809 19 C 6.830555 5.038999 4.737025 14.141381 3.860864 20 C 6.781786 4.584297 4.858231 13.431671 3.839634 21 C 6.057983 2.199269 1.323619 12.341970 3.506263 22 C 2.314645 6.420119 7.938148 7.768881 4.752060 23 C 7.359679 5.197159 4.985776 14.380967 4.327050 24 C 2.448461 6.701736 8.668225 5.391894 5.480409 25 C 6.427162 1.323615 1.353480 11.816357 4.038949 26 C 3.734121 7.904375 9.791098 4.832195 6.778504 27 C 2.826805 6.481396 8.616007 4.833159 5.522528 28 C 4.869352 8.763185 10.732001 3.509612 7.872062 29 C 4.210900 7.499221 9.667611 3.510463 6.815524 30 C 5.062683 8.584767 10.678221 2.592190 7.890975 31 C 6.457319 9.717798 11.828581 1.163398 9.206838 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988701 2.716211 4.209843 9.397874 2.164734 34 H 4.010812 3.298573 3.917844 11.028657 2.202753 35 H 2.762649 5.290665 7.049923 9.266142 2.817750 36 H 4.039091 5.459047 6.746864 11.019584 2.762498 37 H 3.254077 6.374640 7.829189 10.141298 3.496985 38 H 3.749034 1.948286 4.036741 9.602952 1.929582 39 H 5.196859 3.505227 4.760683 11.354462 2.707596 40 H 7.575111 5.862129 5.262880 14.999652 4.724600 41 H 7.517907 5.176185 5.465385 13.819751 4.711254 42 H 6.393837 3.227006 2.153618 12.953664 3.906305 43 H 3.358371 7.254966 8.677315 7.739139 5.765308 44 H 7.140344 2.102550 2.149266 12.004727 4.873283 45 H 4.093164 8.329433 10.067607 5.636276 7.080756 46 H 2.450290 5.710548 7.898901 5.654725 4.728202 47 H 5.836450 9.726272 11.636731 3.489861 8.858522 48 H 4.844869 7.624298 9.842444 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979307 5.317813 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153293 6.670683 8.285594 6.582111 4.722028 27 C 5.198004 5.745951 6.965655 5.365471 4.114060 28 C 7.343012 7.795163 9.378954 7.654601 5.969860 29 C 6.559491 7.017125 8.230596 6.631998 5.499621 30 C 7.520443 7.949030 9.357851 7.679198 6.297676 31 C 8.893681 9.271017 10.651388 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740340 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562463 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182833 6.978976 45 H 6.339484 6.861274 8.568467 6.881841 4.849365 46 H 4.542868 5.128322 6.104217 4.615558 3.705921 47 H 8.284968 8.708892 10.371855 8.626558 6.868451 48 H 7.024477 7.442775 8.469448 6.967853 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094501 6.831744 4.141342 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228709 9.083719 25 C 4.595901 4.086200 7.275287 5.192038 4.733797 26 C 9.103091 9.074955 2.508353 10.470052 10.447743 27 C 8.047282 7.457063 2.478026 9.345294 8.832445 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363061 8.615405 3.758024 10.640931 9.976633 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696007 13.049150 12.424065 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910734 4.164712 4.700104 4.191949 5.160255 35 H 4.557900 3.809598 4.073063 5.580081 4.970290 36 H 3.372663 2.980545 5.339609 4.158633 3.833327 37 H 4.559701 4.612160 4.325552 5.527748 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593257 7.099256 3.973361 5.092388 43 H 7.563116 8.277384 2.219313 8.917083 9.545820 44 H 5.476806 4.611394 7.992611 5.951926 5.145312 45 H 9.243343 9.483323 2.740965 10.615399 10.832424 46 H 7.267100 6.483118 2.664670 8.519195 7.846960 47 H 11.230663 11.092512 4.655797 12.597285 12.474853 48 H 9.689687 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229295 7.992554 0.000000 26 C 8.946700 3.031411 11.056984 1.403410 9.163922 27 C 7.966027 3.767663 9.666354 1.403456 7.754452 28 C 9.991049 4.412899 12.145604 2.424964 9.996019 29 C 9.120047 4.950960 10.888659 2.425607 8.716478 30 C 10.072147 5.213359 12.072664 2.799705 9.795322 31 C 11.306146 6.618451 13.332006 4.228497 10.879393 32 H 4.796135 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616799 3.889311 34 H 2.646589 4.486128 5.144085 5.965866 4.132300 35 H 6.302706 4.869319 5.724863 4.861529 6.450921 36 H 5.962119 5.803428 4.326553 6.374325 6.414023 37 H 6.875395 4.699027 5.950027 5.372818 7.496382 38 H 3.673157 5.579500 5.078936 5.530390 3.132636 39 H 4.561119 7.205005 3.375561 7.307942 4.113681 40 H 4.628854 8.526015 2.163879 9.961494 5.923753 41 H 5.526697 9.388178 2.146381 9.745328 5.212951 42 H 1.080777 6.913452 4.802093 8.234459 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441356 44 H 3.134277 8.478483 5.777507 8.573175 1.081169 45 H 9.129550 2.740622 11.320888 2.164256 9.571462 46 H 7.305523 4.027152 8.744229 2.147713 6.984402 47 H 10.875707 5.078810 13.146373 3.409895 10.940111 48 H 9.419722 5.892393 11.023349 3.410798 8.786288 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721005 4.889233 6.811792 6.127474 6.989190 34 H 7.010727 6.408469 8.228718 7.720493 8.544541 35 H 6.183980 4.658814 7.121704 5.839226 6.976735 36 H 7.659740 6.338583 8.713615 7.572277 8.678388 37 H 6.511581 5.577233 7.608511 6.821598 7.746679 38 H 6.870221 5.151954 7.714892 6.226474 7.437778 39 H 8.702325 6.877810 9.572997 7.942250 9.238212 40 H 11.146306 10.185174 12.371090 11.508811 12.540434 41 H 11.132323 9.362307 12.046867 10.424759 11.728065 42 H 9.267900 8.513049 10.394502 9.725278 10.605120 43 H 2.929415 4.310473 4.261211 5.311820 5.293566 44 H 9.747154 8.184621 10.470870 9.027859 10.143998 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305284 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523082 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562089 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485579 40 H 13.889910 4.520847 6.126348 4.664964 6.461759 41 H 12.858349 5.800979 6.571343 6.164229 5.526217 42 H 11.887132 4.723770 3.643595 2.545261 6.708988 43 H 6.627849 5.173382 4.588807 5.251775 5.931969 44 H 11.133492 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843941 5.938107 7.036806 6.643059 46 H 4.598774 5.559546 4.387197 5.894395 3.816382 47 H 2.672886 8.958306 7.709239 9.076290 8.137527 48 H 2.673323 8.039370 6.611487 8.245458 6.065145 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662396 2.400291 0.000000 40 H 4.973877 6.189573 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736813 2.502194 4.302630 42 H 6.196088 7.014369 4.497942 5.229189 4.223840 43 H 6.849705 5.676358 6.556614 8.259969 9.370425 44 H 7.089795 8.242460 3.651739 4.471455 6.714674 45 H 7.968638 6.712022 7.407879 9.222115 11.204174 46 H 5.511457 4.978113 4.227676 5.849164 9.409802 47 H 9.698664 8.516821 8.751716 10.635863 13.286642 48 H 7.819835 7.242074 6.308662 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577737 0.000000 44 H 5.418929 4.165960 9.274576 0.000000 45 H 11.589064 9.329978 2.284373 10.237030 0.000000 46 H 8.332397 7.915444 4.775620 7.386154 4.298246 47 H 13.104341 11.234547 4.719093 11.424062 2.460390 48 H 10.350176 10.114489 6.331457 8.976926 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216650961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673778022 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 616. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 616. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 712. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000985 -0.000001503 -0.000001166 2 9 0.000000644 -0.000000938 0.000000757 3 9 -0.000000610 0.000000908 0.000002142 4 8 -0.000000438 0.000000697 0.000000494 5 7 0.000000347 -0.000000362 0.000001879 6 7 0.000000126 -0.000000172 -0.000001137 7 7 -0.000000197 0.000000155 0.000002397 8 7 0.000000228 -0.000000225 0.000003379 9 7 -0.000000716 0.000000814 -0.000002672 10 6 -0.000000094 0.000000084 0.000000461 11 6 0.000000099 -0.000000179 -0.000000536 12 6 0.000000390 -0.000000532 0.000001013 13 6 -0.000000237 0.000000265 0.000000917 14 6 -0.000000376 0.000000505 -0.000001086 15 6 0.000000340 -0.000000537 -0.000000964 16 6 0.000000256 -0.000000209 0.000001064 17 6 -0.000000599 0.000001018 0.000001281 18 6 0.000000417 -0.000000665 -0.000001510 19 6 0.000000093 -0.000000034 0.000001522 20 6 -0.000000792 0.000001266 0.000001576 21 6 0.000000692 -0.000000848 0.000002648 22 6 0.000000917 -0.000001390 -0.000001654 23 6 -0.000000427 0.000000716 0.000001780 24 6 0.000000145 -0.000000356 -0.000001789 25 6 0.000000014 0.000000243 0.000003025 26 6 0.000000415 -0.000000786 -0.000002304 27 6 -0.000000316 0.000000376 -0.000001490 28 6 0.000000235 -0.000000553 -0.000002355 29 6 -0.000000729 0.000000711 -0.000001867 30 6 -0.000000390 0.000000216 -0.000002175 31 6 -0.000000043 0.000000714 -0.000002711 32 1 0.000000393 -0.000000591 -0.000000523 33 1 0.000000471 -0.000000688 0.000000744 34 1 0.000000786 -0.000001101 0.000000897 35 1 -0.000000644 0.000000919 -0.000001131 36 1 -0.000000534 0.000000759 -0.000000800 37 1 -0.000000256 0.000000305 -0.000001790 38 1 -0.000000462 0.000000697 0.000001066 39 1 -0.000000958 0.000001440 0.000001071 40 1 0.000000330 -0.000000446 0.000001596 41 1 -0.000001192 0.000001829 0.000001828 42 1 0.000000870 -0.000001207 0.000002580 43 1 0.000001210 -0.000001887 -0.000001829 44 1 -0.000000390 0.000000698 0.000003562 45 1 0.000000863 -0.000001361 -0.000002509 46 1 -0.000000501 0.000000742 -0.000001158 47 1 0.000000510 -0.000000819 -0.000002916 48 1 -0.000000878 0.000001311 -0.000001609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001211 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 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 18 107 DE= -4.37D-11 DEPred=-2.10D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 7.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00170 0.00276 0.00338 0.00384 0.00596 Eigenvalues --- 0.00736 0.01011 0.01270 0.01455 0.01519 Eigenvalues --- 0.01817 0.01906 0.01936 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02173 Eigenvalues --- 0.02184 0.02196 0.02210 0.02220 0.02224 Eigenvalues --- 0.02241 0.02248 0.02260 0.02271 0.02408 Eigenvalues --- 0.02462 0.02507 0.02522 0.02784 0.04042 Eigenvalues --- 0.04863 0.05126 0.05191 0.05565 0.05641 Eigenvalues --- 0.05688 0.05779 0.06080 0.06661 0.06945 Eigenvalues --- 0.07823 0.08065 0.08504 0.09187 0.12631 Eigenvalues --- 0.14071 0.15091 0.15604 0.15963 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16013 Eigenvalues --- 0.16056 0.16080 0.16225 0.16440 0.17162 Eigenvalues --- 0.17444 0.19853 0.20752 0.21717 0.22083 Eigenvalues --- 0.22611 0.22742 0.23194 0.23937 0.24003 Eigenvalues --- 0.24495 0.24684 0.24921 0.24981 0.25015 Eigenvalues --- 0.25198 0.25618 0.25885 0.26607 0.27424 Eigenvalues --- 0.28463 0.28765 0.29760 0.31509 0.32160 Eigenvalues --- 0.32774 0.33587 0.34194 0.34419 0.34448 Eigenvalues --- 0.34459 0.34591 0.34857 0.35252 0.35336 Eigenvalues --- 0.35351 0.35374 0.35459 0.35524 0.35553 Eigenvalues --- 0.35869 0.35923 0.36023 0.36049 0.36554 Eigenvalues --- 0.37162 0.41270 0.41938 0.42333 0.42809 Eigenvalues --- 0.43433 0.44796 0.45095 0.45424 0.45768 Eigenvalues --- 0.46506 0.46626 0.47003 0.47474 0.47674 Eigenvalues --- 0.49032 0.49324 0.49722 0.50332 0.52263 Eigenvalues --- 0.52715 0.53827 0.55213 0.57287 0.60922 Eigenvalues --- 0.63218 0.67094 1.26682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.95765129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70238567D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 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-0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-9.706917D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641758 2.626068 2 9 0 -3.561104 -1.002384 1.756607 3 9 0 -6.955657 -0.902762 -1.472351 4 8 0 -0.769955 0.268928 -1.209499 5 7 0 -2.130604 1.985613 0.760043 6 7 0 1.554258 -1.071638 0.258290 7 7 0 -1.849539 2.695008 -0.354509 8 7 0 -3.718463 3.485807 0.630230 9 7 0 8.607258 0.942491 -1.740252 10 6 0 -1.496284 -0.218690 -0.105509 11 6 0 -0.874467 -1.586283 0.302050 12 6 0 -1.374053 0.792765 1.062271 13 6 0 -2.971539 -0.418626 -0.465976 14 6 0 -0.802692 -2.538982 -0.892595 15 6 0 0.487233 -1.411450 0.912910 16 6 0 -3.933903 -0.794976 0.471504 17 6 0 -3.418639 -0.215455 -1.772591 18 6 0 2.653125 -0.967873 1.079333 19 6 0 -5.274816 -0.964042 0.165449 20 6 0 -4.753966 -0.374385 -2.131849 21 6 0 -3.251866 2.459121 1.323175 22 6 0 2.408397 -1.239996 2.402977 23 6 0 -5.662025 -0.746227 -1.150339 24 6 0 3.939739 -0.572672 0.493818 25 6 0 -2.830383 3.583196 -0.386498 26 6 0 5.137024 -0.648936 1.222003 27 6 0 3.977519 -0.103010 -0.828180 28 6 0 6.339018 -0.258869 0.653322 29 6 0 5.174309 0.288234 -1.408350 30 6 0 6.362754 0.213477 -0.667782 31 6 0 7.599847 0.615132 -1.259157 32 1 0 -1.534435 -2.011542 1.065263 33 1 0 -0.322342 1.061073 1.186831 34 1 0 -1.753673 0.384218 1.997436 35 1 0 -0.131605 -2.137492 -1.653270 36 1 0 -1.793628 -2.675206 -1.333721 37 1 0 -0.427023 -3.514989 -0.574541 38 1 0 -0.980841 1.219537 -1.284114 39 1 0 -2.686661 0.069137 -2.520304 40 1 0 -5.989028 -1.252744 0.927853 41 1 0 -5.091601 -0.214731 -3.150110 42 1 0 -3.676747 2.036333 2.222510 43 1 0 3.091392 -1.216000 3.240744 44 1 0 -2.896475 4.326348 -1.168983 45 1 0 5.135860 -1.027473 2.239227 46 1 0 3.050974 -0.047797 -1.389603 47 1 0 7.261740 -0.322105 1.221083 48 1 0 5.196934 0.653493 -2.430138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549466 4.266677 6.301180 0.000000 5 N 4.998522 3.459422 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685753 3.058347 4.814224 7 N 5.872974 4.588788 6.345547 2.789691 1.350728 8 N 7.093381 4.630049 5.844640 4.735675 2.188316 9 N 9.346142 12.809357 15.674217 9.416343 11.074352 10 C 3.816997 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395310 3.813932 12 C 3.594300 2.913393 6.360301 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121679 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231273 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251123 9.942033 4.299523 5.631083 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881802 3.502216 5.730209 4.167885 1.341102 22 C 1.712962 6.009093 10.139892 5.042693 5.805714 23 C 7.502192 3.595806 1.342267 4.996637 4.856279 24 C 3.976361 7.618526 11.076301 5.078464 6.592782 25 C 7.018107 5.114138 6.190378 3.988367 2.087227 26 C 4.704354 8.721707 12.391809 6.453455 7.744203 27 C 4.966226 8.020027 10.981298 4.777264 6.647855 28 C 6.078595 9.989118 13.478927 7.367915 8.762625 29 C 6.285154 9.380304 12.188464 5.947620 7.806714 30 C 6.760329 10.287806 13.389302 7.153465 8.792968 31 C 8.185124 11.673818 14.635988 8.377106 10.031803 32 H 2.798063 2.367223 6.087572 3.310515 4.052879 33 H 3.247204 3.882278 7.411394 2.563249 2.075267 34 H 3.287766 2.290736 6.384073 3.356400 2.058564 35 H 4.398897 4.967615 6.937217 2.528889 5.178810 36 H 4.822854 3.933502 5.459608 3.119497 5.120609 37 H 3.893292 4.644341 7.088925 3.852116 5.911001 38 H 5.147902 4.565159 6.343344 0.976575 2.467267 39 H 6.424918 4.494972 4.501902 2.330641 3.839630 40 H 6.968553 2.577659 2.611100 5.841445 5.040094 41 H 8.343929 5.199874 2.600570 4.761987 5.375715 42 H 5.775830 3.076401 5.748177 4.832375 2.128835 43 H 2.450050 6.819384 11.102008 6.076156 6.608589 44 H 7.961003 6.115244 6.626657 4.581091 3.128377 45 H 4.437415 8.710381 12.648959 6.960820 8.004260 46 H 4.891115 7.384407 10.043430 3.838262 5.966951 47 H 6.783150 10.857418 14.481924 8.412204 9.682678 48 H 7.108833 9.847538 12.289214 6.102591 8.102137 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602348 10.692811 12.806680 0.000000 10 C 3.188366 2.945577 4.382087 10.300597 0.000000 11 C 2.483039 4.439739 5.824269 10.023414 1.556622 12 C 3.563340 2.419065 3.596580 10.368372 1.549739 13 C 4.629668 3.311499 4.123610 11.727957 1.531760 14 C 3.005470 5.364706 6.864313 10.069079 2.546435 15 C 1.297128 4.891814 6.461495 8.860876 2.528675 16 C 5.499265 4.148115 4.289139 12.852680 2.570415 17 C 5.439415 3.597753 4.422984 12.081560 2.544528 18 C 1.375640 5.978844 7.786790 6.859392 4.379808 19 C 6.830553 5.039001 4.737026 14.141378 3.860864 20 C 6.781786 4.584300 4.858233 13.431673 3.839634 21 C 6.057976 2.199269 1.323620 12.341944 3.506262 22 C 2.314645 6.420124 7.938152 7.768879 4.752063 23 C 7.359678 5.197162 4.985777 14.380967 4.327050 24 C 2.448461 6.701726 8.668214 5.391894 5.480406 25 C 6.427154 1.323615 1.353480 11.816328 4.038949 26 C 3.734118 7.904392 9.791116 4.832196 6.778509 27 C 2.826809 6.481348 8.615957 4.833160 5.522514 28 C 4.869350 8.763194 10.732011 3.509613 7.872065 29 C 4.210903 7.499172 9.667558 3.510464 6.815510 30 C 5.062683 8.584747 10.678198 2.592191 7.890970 31 C 6.457320 9.717775 11.828554 1.163398 9.206833 32 H 3.327860 4.926119 5.931280 10.929372 2.141607 33 H 2.988691 2.716210 4.209843 9.397853 2.164734 34 H 4.010805 3.298573 3.917845 11.028639 2.202753 35 H 2.762651 5.290664 7.049923 9.266153 2.817750 36 H 4.039093 5.459046 6.746864 11.019594 2.762498 37 H 3.254082 6.374640 7.829189 10.141315 3.496985 38 H 3.749029 1.948285 4.036740 9.602941 1.929583 39 H 5.196859 3.505230 4.760684 11.354463 2.707596 40 H 7.575109 5.862130 5.262881 14.999647 4.724600 41 H 7.517907 5.176189 5.465387 13.819755 4.711254 42 H 6.393830 3.227006 2.153618 12.953639 3.906304 43 H 3.358371 7.254972 8.677321 7.739134 5.765311 44 H 7.140336 2.102550 2.149266 12.004696 4.873283 45 H 4.093157 8.329473 10.067651 5.636277 7.080766 46 H 2.450298 5.710467 7.898821 5.654725 4.728178 47 H 5.836447 9.726297 11.636759 3.489861 8.858529 48 H 4.844875 7.624224 9.842366 3.491386 7.138892 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834945 4.485680 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664765 4.395259 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857960 5.827528 20 C 4.737412 4.794627 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397268 22 C 3.912928 4.498504 6.152175 4.781135 2.437327 23 C 5.073050 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515791 6.979306 5.317817 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153289 6.670694 8.285597 6.582099 4.722025 27 C 5.198008 5.745916 6.965645 5.365494 4.114062 28 C 7.343010 7.795168 9.378956 7.654593 5.969859 29 C 6.559495 7.017091 8.230587 6.632021 5.499623 30 C 7.520444 7.949015 9.357847 7.679205 6.297676 31 C 8.893683 9.271001 10.651384 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616068 34 H 2.744123 1.088832 2.862893 4.219210 3.069573 35 H 2.163088 4.183808 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740339 3.883480 2.130570 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645043 6.478223 41 H 5.619855 5.707833 3.426486 5.375245 7.004546 42 H 4.966315 2.862693 3.708383 6.236792 5.562462 43 H 4.949856 5.359206 7.150854 5.830837 3.498379 44 H 6.419631 4.447749 4.797358 7.182832 6.978975 45 H 6.339476 6.861302 8.568473 6.881815 4.849359 46 H 4.542876 5.128265 6.104201 4.615600 3.705926 47 H 8.284964 8.708908 10.371860 8.626543 6.868448 48 H 7.024483 7.442728 8.469435 6.967888 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094501 6.831740 4.141341 4.714048 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707785 1.467783 9.228707 9.083720 25 C 4.595902 4.086202 7.275284 5.192039 4.733800 26 C 9.103093 9.074959 2.508353 10.470054 10.447746 27 C 8.047272 7.457058 2.478026 9.345286 8.832442 28 C 10.288507 10.054790 3.777563 11.645447 11.437868 29 C 9.363051 8.615400 3.758024 10.640923 9.976631 30 C 10.408462 9.852930 4.267241 11.726630 11.228114 31 C 11.747807 11.061669 5.696007 13.049147 12.424066 32 H 2.755001 3.850918 4.315680 3.987151 4.823608 33 H 4.123103 4.469313 3.602997 5.447138 5.719568 34 H 2.910733 4.164712 4.700099 4.191949 5.160255 35 H 4.557903 3.809600 4.073063 5.580084 4.970292 36 H 3.372667 2.980544 5.339609 4.158637 3.833326 37 H 4.559703 4.612159 4.325553 5.527749 5.568756 38 H 3.982591 2.870657 4.855549 5.030653 4.182788 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338931 4.593257 7.099252 3.973359 5.092387 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476807 4.611397 7.992607 5.951928 5.145316 45 H 9.243349 9.483328 2.740964 10.615402 10.832428 46 H 7.267084 6.483108 2.664670 8.519183 7.846954 47 H 11.230667 11.092518 4.655797 12.597289 12.474858 48 H 9.689674 8.684212 4.627762 10.909218 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848490 2.536773 9.743061 0.000000 25 C 2.089060 7.647821 5.229297 7.992544 0.000000 26 C 8.946716 3.031412 11.056986 1.403410 9.163940 27 C 7.965981 3.767659 9.666350 1.403456 7.754401 28 C 9.991057 4.412900 12.145606 2.424964 9.996029 29 C 9.120000 4.950956 10.888655 2.425606 8.716424 30 C 10.072127 5.213356 12.072663 2.799705 9.795299 31 C 11.306122 6.618449 13.332006 4.228497 10.879367 32 H 4.796136 4.234464 4.852516 5.688891 5.923528 33 H 3.248882 3.772382 6.102533 4.616788 3.889311 34 H 2.646589 4.486130 5.144085 5.965857 4.132300 35 H 6.302706 4.869317 5.724867 4.861532 6.450921 36 H 5.962120 5.803426 4.326555 6.374327 6.414023 37 H 6.875395 4.699024 5.950027 5.372824 7.496381 38 H 3.673156 5.579505 5.078937 5.530386 3.132635 39 H 4.561119 7.205008 3.375561 7.307943 4.113683 40 H 4.628853 8.526013 2.163880 9.961491 5.923755 41 H 5.526698 9.388179 2.146381 9.745329 5.212955 42 H 1.080777 6.913456 4.802092 8.234449 3.148975 43 H 7.577632 1.081162 9.804315 2.946043 8.441362 44 H 3.134277 8.478488 5.777511 8.573164 1.081169 45 H 9.129591 2.740627 11.320891 2.164255 9.571506 46 H 7.305450 4.027146 8.744221 2.147713 6.984318 47 H 10.875732 5.078812 13.146376 3.409895 10.940139 48 H 9.419653 5.892388 11.023343 3.410798 8.786208 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810993 6.132639 8.076683 7.510990 8.385687 33 H 5.721019 4.889189 6.811799 6.127432 6.989172 34 H 7.010735 6.408436 8.228721 7.720461 8.544526 35 H 6.183967 4.658840 7.121696 5.839251 6.976743 36 H 7.659728 6.338604 8.713608 7.572298 8.678395 37 H 6.511564 5.577269 7.608501 6.821632 7.746692 38 H 6.870232 5.151926 7.714900 6.226446 7.437769 39 H 8.702329 6.877805 9.573002 7.942247 9.238213 40 H 11.146306 10.185165 12.371090 11.508803 12.540429 41 H 11.132326 9.362306 12.046871 10.424759 11.728067 42 H 9.267915 8.513007 10.394510 9.725234 10.605101 43 H 2.929418 4.310465 4.261212 5.311812 5.293562 44 H 9.747173 8.184568 10.470881 9.027803 10.143975 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303180 3.305285 0.000000 34 H 9.906919 2.580053 1.778741 0.000000 35 H 8.216301 3.061734 4.281749 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053024 2.485090 4.904461 4.855809 1.774381 38 H 8.601984 4.033102 2.562089 3.473269 3.482402 39 H 10.377901 4.302689 4.507414 4.623820 3.485580 40 H 13.889906 4.520846 6.126348 4.664963 6.461763 41 H 12.858352 5.800976 6.571344 6.164230 5.526219 42 H 11.887110 4.723771 3.643596 2.545261 6.708988 43 H 6.627844 5.173382 4.588813 5.251777 5.931967 44 H 11.133465 6.856811 4.778917 5.183879 7.047004 45 H 4.583456 6.843933 5.938142 7.036831 6.643031 46 H 4.598775 5.559554 4.387126 5.894345 3.816432 47 H 2.672886 8.958301 7.709258 9.076303 8.137511 48 H 2.673323 8.039376 6.611429 8.245414 6.065183 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819331 0.000000 39 H 3.120401 4.662394 2.400293 0.000000 40 H 4.973881 6.189574 6.007238 4.954067 0.000000 41 H 4.497759 6.267658 4.736815 2.502194 4.302630 42 H 6.196089 7.014369 4.497941 5.229189 4.223838 43 H 6.849703 5.676355 6.556620 8.259972 9.370423 44 H 7.089794 8.242459 3.651737 4.471458 6.714677 45 H 7.968613 6.711982 7.407902 9.222121 11.204177 46 H 5.511495 4.978174 4.227624 5.849155 9.409790 47 H 9.698649 8.516799 8.751732 10.635869 13.286644 48 H 7.819868 7.242126 6.308620 7.905737 11.833663 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431056 7.577741 0.000000 44 H 5.418934 4.165960 9.274582 0.000000 45 H 11.589066 9.330017 2.284388 10.237075 0.000000 46 H 8.332394 7.915377 4.775610 7.386067 4.298246 47 H 13.104346 11.234570 4.719097 11.424092 2.460391 48 H 10.350175 10.114425 6.331447 8.976840 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219033659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676160584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3140 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3398 3138. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001001 -0.000001508 -0.000001165 2 9 0.000000703 -0.000000971 0.000000894 3 9 -0.000000438 0.000000926 0.000002188 4 8 -0.000000387 0.000000592 0.000000557 5 7 0.000000502 -0.000000518 0.000001922 6 7 0.000000048 -0.000000167 -0.000001138 7 7 -0.000000097 0.000000326 0.000002169 8 7 0.000000419 -0.000000342 0.000003360 9 7 -0.000000669 0.000000825 -0.000002709 10 6 0.000000018 0.000000094 0.000000384 11 6 0.000000130 -0.000000155 -0.000000545 12 6 0.000000479 -0.000000726 0.000000994 13 6 -0.000000053 0.000000340 0.000000975 14 6 -0.000000358 0.000000516 -0.000001085 15 6 0.000000335 -0.000000521 -0.000000987 16 6 0.000000072 -0.000000244 0.000001129 17 6 -0.000000748 0.000001029 0.000001037 18 6 0.000000483 -0.000000670 -0.000001532 19 6 -0.000000011 -0.000000032 0.000001398 20 6 -0.000000839 0.000001249 0.000001654 21 6 0.000000291 -0.000000471 0.000002588 22 6 0.000000880 -0.000001401 -0.000001642 23 6 -0.000000487 0.000000711 0.000001751 24 6 0.000000174 -0.000000352 -0.000001781 25 6 -0.000000178 0.000000197 0.000003207 26 6 0.000000420 -0.000000746 -0.000002335 27 6 -0.000000231 0.000000363 -0.000001504 28 6 0.000000241 -0.000000455 -0.000002561 29 6 -0.000000511 0.000000680 -0.000001793 30 6 -0.000000270 0.000000266 -0.000002275 31 6 -0.000000471 0.000000571 -0.000002471 32 1 0.000000358 -0.000000593 -0.000000498 33 1 0.000000505 -0.000000670 0.000000745 34 1 0.000000750 -0.000001105 0.000000947 35 1 -0.000000652 0.000000913 -0.000001128 36 1 -0.000000549 0.000000754 -0.000000809 37 1 -0.000000260 0.000000314 -0.000001794 38 1 -0.000000529 0.000000762 0.000001083 39 1 -0.000000942 0.000001463 0.000001068 40 1 0.000000355 -0.000000446 0.000001592 41 1 -0.000001160 0.000001835 0.000001855 42 1 0.000000907 -0.000001267 0.000002598 43 1 0.000001202 -0.000001890 -0.000001794 44 1 -0.000000364 0.000000662 0.000003585 45 1 0.000000873 -0.000001313 -0.000002473 46 1 -0.000000513 0.000000712 -0.000001187 47 1 0.000000466 -0.000000793 -0.000002890 48 1 -0.000000894 0.000001257 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000044 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 18 108 DE= 1.50D-11 DEPred=-9.71D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 9.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00256 0.00360 0.00374 0.00599 Eigenvalues --- 0.00730 0.01016 0.01280 0.01472 0.01521 Eigenvalues --- 0.01815 0.01907 0.01933 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02210 0.02219 0.02225 Eigenvalues --- 0.02241 0.02247 0.02259 0.02272 0.02409 Eigenvalues --- 0.02480 0.02506 0.02531 0.02787 0.04043 Eigenvalues --- 0.04864 0.05115 0.05195 0.05594 0.05639 Eigenvalues --- 0.05687 0.05784 0.06110 0.06671 0.06922 Eigenvalues --- 0.07860 0.08061 0.08502 0.09179 0.12621 Eigenvalues --- 0.14145 0.15149 0.15504 0.15959 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16018 Eigenvalues --- 0.16052 0.16079 0.16225 0.16439 0.17186 Eigenvalues --- 0.17482 0.19861 0.20707 0.21769 0.22091 Eigenvalues --- 0.22593 0.22753 0.23148 0.23873 0.24015 Eigenvalues --- 0.24490 0.24677 0.24924 0.24982 0.25020 Eigenvalues --- 0.25205 0.25615 0.25868 0.26620 0.27424 Eigenvalues --- 0.28467 0.28782 0.29778 0.31492 0.32212 Eigenvalues --- 0.32746 0.33791 0.34193 0.34419 0.34449 Eigenvalues --- 0.34469 0.34599 0.34856 0.35268 0.35339 Eigenvalues --- 0.35353 0.35380 0.35462 0.35534 0.35555 Eigenvalues --- 0.35874 0.35917 0.36054 0.36070 0.36578 Eigenvalues --- 0.37181 0.41233 0.41889 0.42326 0.42828 Eigenvalues --- 0.43452 0.44793 0.45030 0.45413 0.45985 Eigenvalues --- 0.46521 0.46643 0.47056 0.47475 0.47665 Eigenvalues --- 0.49057 0.49323 0.49768 0.50183 0.52299 Eigenvalues --- 0.52667 0.53868 0.55206 0.57294 0.60990 Eigenvalues --- 0.63282 0.67114 1.26685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-3.62081667D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37893 0.62107 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A27 2.14289 0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 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2.10816 A73 2.07322 0.00000 -0.00000 0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 -0.00000 -0.00000 0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 -0.00000 0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 0.00000 0.00518 D2 -3.12497 0.00000 0.00000 -0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.12581 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 -0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 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0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 -0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 -0.00000 -0.00000 -0.00000 1.22560 D32 -3.00740 -0.00000 -0.00000 -0.00000 -0.00000 -3.00740 D33 -3.00152 -0.00000 -0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84477 0.00000 -0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 -0.00000 -0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 -0.00000 -0.00000 -0.00000 1.17422 D37 -2.95222 0.00000 -0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 -0.00000 -0.00000 -0.00000 -0.90204 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 0.00000 0.00000 0.00000 0.00000 -2.96517 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05334 -0.00000 -0.00000 0.00000 -0.00000 -3.05334 D49 0.07810 -0.00000 -0.00000 0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 -0.00000 0.00000 -0.00000 1.15974 D51 -1.99200 -0.00000 -0.00000 0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 -0.00000 0.00000 -0.00000 -0.95167 D53 2.17978 0.00000 -0.00000 0.00000 -0.00000 2.17978 D54 1.11599 -0.00000 -0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 -0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 -0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05219 0.00000 -0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 -0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 -0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 -0.00000 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0.00000 0.00000 -0.00255 D79 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 -0.00000 0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D83 3.13565 0.00000 0.00000 -0.00000 0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 -0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 -0.00000 0.00000 -0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13002 D88 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D89 -2.96449 -0.00000 -0.00003 -0.00000 -0.00003 -2.96452 D90 0.17936 -0.00000 -0.00003 -0.00000 -0.00003 0.17933 D91 0.19237 -0.00000 -0.00003 -0.00000 -0.00003 0.19234 D92 -2.94696 -0.00000 -0.00003 -0.00000 -0.00003 -2.94699 D93 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 -0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.554407D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626066 2 9 0 -3.561106 -1.002393 1.756603 3 9 0 -6.955655 -0.902761 -1.472360 4 8 0 -0.769954 0.268936 -1.209494 5 7 0 -2.130610 1.985611 0.760054 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849545 2.695011 -0.354495 8 7 0 -3.718471 3.485804 0.630246 9 7 0 8.607263 0.942474 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302047 12 6 0 -1.374057 0.792764 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802690 -2.538975 -0.892601 15 6 0 0.487234 -1.411448 0.912908 16 6 0 -3.933903 -0.794979 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964046 0.165442 20 6 0 -4.753963 -0.374377 -2.131852 21 6 0 -3.251872 2.459116 1.323186 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662023 -0.746226 -1.150346 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830391 3.583198 -0.386482 26 6 0 5.137021 -0.648904 1.222012 27 6 0 3.977526 -0.103044 -0.828193 28 6 0 6.339015 -0.258842 0.653330 29 6 0 5.174317 0.288195 -1.408365 30 6 0 6.362757 0.213469 -0.667787 31 6 0 7.599851 0.615119 -1.259163 32 1 0 -1.534433 -2.011543 1.065258 33 1 0 -0.322346 1.061073 1.186839 34 1 0 -1.753677 0.384212 1.997440 35 1 0 -0.131604 -2.137481 -1.653275 36 1 0 -1.793626 -2.675200 -1.333728 37 1 0 -0.427020 -3.514983 -0.574551 38 1 0 -0.980843 1.219545 -1.284106 39 1 0 -2.686658 0.069149 -2.520302 40 1 0 -5.989028 -1.252753 0.927844 41 1 0 -5.091597 -0.214719 -3.150113 42 1 0 -3.676752 2.036323 2.222520 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896484 4.326353 -1.168964 45 1 0 5.135853 -1.027412 2.239248 46 1 0 3.050985 -0.047855 -1.389625 47 1 0 7.261733 -0.322053 1.221100 48 1 0 5.196946 0.653427 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998517 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814229 7 N 5.872969 4.588788 6.345545 2.789691 1.350728 8 N 7.093376 4.630049 5.844639 4.735676 2.188316 9 N 9.346143 12.809362 15.674217 9.416345 11.074367 10 C 3.816994 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594295 2.913393 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121677 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251125 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881797 3.502216 5.730210 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592788 25 C 7.018102 5.114137 6.190376 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453450 7.744194 27 C 4.966228 8.020036 10.981300 4.777272 6.647882 28 C 6.078595 9.989118 13.478926 7.367911 8.762620 29 C 6.285156 9.380312 12.188465 5.947628 7.806742 30 C 6.760330 10.287810 13.389302 7.153467 8.792980 31 C 8.185125 11.673823 14.635988 8.377108 10.031816 32 H 2.798064 2.367222 6.087573 3.310515 4.052878 33 H 3.247197 3.882278 7.411394 2.563249 2.075267 34 H 3.287762 2.290737 6.384073 3.356400 2.058564 35 H 4.398899 4.967613 6.937214 2.528889 5.178810 36 H 4.822856 3.933499 5.459607 3.119499 5.120609 37 H 3.893296 4.644339 7.088924 3.852117 5.911001 38 H 5.147898 4.565159 6.343343 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330641 3.839629 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375714 42 H 5.775825 3.076402 5.748179 4.832375 2.128835 43 H 2.450050 6.819385 11.102008 6.076152 6.608587 44 H 7.960998 6.115243 6.626655 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960811 8.004237 46 H 4.891117 7.384419 10.043433 3.838278 5.966995 47 H 6.783150 10.857416 14.481922 8.412197 9.682664 48 H 7.108834 9.847549 12.289215 6.102603 8.102177 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692827 12.806698 0.000000 10 C 3.188368 2.945577 4.382087 10.300601 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563345 2.419066 3.596580 10.368383 1.549739 13 C 4.629669 3.311498 4.123611 11.727959 1.531760 14 C 3.005468 5.364706 6.864313 10.069073 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148114 4.289139 12.852683 2.570415 17 C 5.439415 3.597752 4.422984 12.081560 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830554 5.038999 4.737026 14.141380 3.860864 20 C 6.781786 4.584298 4.858233 13.431672 3.839634 21 C 6.057980 2.199269 1.323619 12.341960 3.506263 22 C 2.314645 6.420122 7.938150 7.768881 4.752061 23 C 7.359679 5.197160 4.985777 14.380967 4.327050 24 C 2.448461 6.701733 8.668221 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816347 4.038949 26 C 3.734120 7.904382 9.791105 4.832196 6.778506 27 C 2.826807 6.481378 8.615988 4.833160 5.522523 28 C 4.869351 8.763189 10.732005 3.509613 7.872063 29 C 4.210901 7.499202 9.667590 3.510463 6.815519 30 C 5.062683 8.584760 10.678212 2.592191 7.890973 31 C 6.457319 9.717790 11.828571 1.163398 9.206836 32 H 3.327859 4.926119 5.931279 10.929371 2.141607 33 H 2.988697 2.716211 4.209843 9.397866 2.164734 34 H 4.010809 3.298573 3.917845 11.028650 2.202753 35 H 2.762650 5.290665 7.049923 9.266147 2.817750 36 H 4.039092 5.459046 6.746865 11.019588 2.762498 37 H 3.254079 6.374640 7.829189 10.141305 3.496985 38 H 3.749032 1.948286 4.036741 9.602948 1.929582 39 H 5.196859 3.505229 4.760684 11.354462 2.707596 40 H 7.575110 5.862129 5.262880 14.999650 4.724600 41 H 7.517906 5.176187 5.465387 13.819752 4.711254 42 H 6.393834 3.227006 2.153618 12.953654 3.906305 43 H 3.358371 7.254969 8.677318 7.739138 5.765309 44 H 7.140341 2.102550 2.149266 12.004716 4.873283 45 H 4.093161 8.329449 10.067624 5.636277 7.080760 46 H 2.450293 5.710517 7.898870 5.654725 4.728193 47 H 5.836449 9.726282 11.636742 3.489862 8.858524 48 H 4.844871 7.624270 9.842414 3.491386 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520191 24 C 4.923491 5.515796 6.979307 5.317815 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153291 6.670687 8.285595 6.582107 4.722027 27 C 5.198006 5.745937 6.965651 5.365480 4.114060 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559493 7.017112 8.230592 6.632007 5.499622 30 C 7.520444 7.949025 9.357849 7.679201 6.297676 31 C 8.893682 9.271011 10.651387 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069574 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883480 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707833 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419631 4.447749 4.797356 7.182833 6.978976 45 H 6.339481 6.861285 8.568469 6.881831 4.849363 46 H 4.542871 5.128300 6.104211 4.615574 3.705923 47 H 8.284967 8.708899 10.371857 8.626552 6.868450 48 H 7.024479 7.442757 8.469443 6.967867 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094502 6.831742 4.141342 4.714049 22 C 6.644803 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083719 25 C 4.595901 4.086201 7.275286 5.192038 4.733798 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363057 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.603000 5.447138 5.719568 34 H 2.910734 4.164712 4.700102 4.191949 5.160255 35 H 4.557901 3.809598 4.073063 5.580082 4.970290 36 H 3.372664 2.980544 5.339609 4.158634 3.833326 37 H 4.559702 4.612159 4.325552 5.527748 5.568755 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338932 4.593258 7.099255 3.973361 5.092388 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476806 4.611395 7.992610 5.951926 5.145313 45 H 9.243346 9.483325 2.740965 10.615400 10.832426 46 H 7.267093 6.483114 2.664670 8.519190 7.846958 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689682 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848496 2.536774 9.743062 0.000000 25 C 2.089060 7.647819 5.229296 7.992551 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163929 27 C 7.966009 3.767662 9.666352 1.403456 7.754432 28 C 9.991052 4.412899 12.145604 2.424964 9.996023 29 C 9.120029 4.950959 10.888657 2.425607 8.716457 30 C 10.072139 5.213358 12.072663 2.799705 9.795313 31 C 11.306137 6.618451 13.332006 4.228497 10.879384 32 H 4.796135 4.234464 4.852517 5.688891 5.923527 33 H 3.248882 3.772380 6.102533 4.616795 3.889311 34 H 2.646589 4.486129 5.144085 5.965862 4.132300 35 H 6.302706 4.869319 5.724864 4.861530 6.450921 36 H 5.962120 5.803427 4.326554 6.374326 6.414023 37 H 6.875395 4.699025 5.950027 5.372820 7.496382 38 H 3.673157 5.579502 5.078936 5.530389 3.132636 39 H 4.561120 7.205006 3.375561 7.307942 4.113682 40 H 4.628854 8.526014 2.163879 9.961493 5.923754 41 H 5.526698 9.388178 2.146381 9.745328 5.212954 42 H 1.080777 6.913454 4.802093 8.234455 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478485 5.777509 8.573171 1.081169 45 H 9.129566 2.740624 11.320889 2.164255 9.571479 46 H 7.305495 4.027150 8.744226 2.147713 6.984370 47 H 10.875717 5.078811 13.146374 3.409895 10.940122 48 H 9.419696 5.892391 11.023346 3.410798 8.786257 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721010 4.889216 6.811795 6.127457 6.989183 34 H 7.010730 6.408456 8.228719 7.720481 8.544535 35 H 6.183975 4.658824 7.121701 5.839236 6.976738 36 H 7.659735 6.338591 8.713612 7.572285 8.678390 37 H 6.511574 5.577247 7.608507 6.821611 7.746684 38 H 6.870225 5.151944 7.714896 6.226463 7.437775 39 H 8.702326 6.877808 9.572999 7.942249 9.238212 40 H 11.146306 10.185171 12.371090 11.508808 12.540432 41 H 11.132324 9.362306 12.046868 10.424759 11.728065 42 H 9.267905 8.513033 10.394505 9.725261 10.605113 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747162 8.184601 10.470875 9.027838 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303192 3.305284 0.000000 34 H 9.906929 2.580053 1.778741 0.000000 35 H 8.216296 3.061734 4.281750 4.724170 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053015 2.485090 4.904462 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302691 4.507414 4.623820 3.485579 40 H 13.889909 4.520847 6.126348 4.664964 6.461760 41 H 12.858350 5.800978 6.571343 6.164230 5.526217 42 H 11.887123 4.723770 3.643595 2.545261 6.708988 43 H 6.627848 5.173382 4.588810 5.251776 5.931968 44 H 11.133482 6.856811 4.778917 5.183879 7.047005 45 H 4.583456 6.843938 5.938120 7.036816 6.643048 46 H 4.598775 5.559549 4.387169 5.894376 3.816402 47 H 2.672886 8.958304 7.709246 9.076295 8.137521 48 H 2.673323 8.039372 6.611465 8.245441 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120404 4.662394 2.400291 0.000000 40 H 4.973878 6.189573 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736813 2.502194 4.302630 42 H 6.196089 7.014369 4.497942 5.229190 4.223840 43 H 6.849704 5.676356 6.556617 8.259970 9.370425 44 H 7.089795 8.242460 3.651738 4.471457 6.714675 45 H 7.968628 6.712007 7.407888 9.222117 11.204175 46 H 5.511472 4.978136 4.227656 5.849160 9.409797 47 H 9.698658 8.516812 8.751723 10.635865 13.286643 48 H 7.819848 7.242094 6.308646 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418931 4.165960 9.274579 0.000000 45 H 11.589065 9.329993 2.284379 10.237048 0.000000 46 H 8.332395 7.915418 4.775616 7.386121 4.298246 47 H 13.104343 11.234556 4.719095 11.424074 2.460390 48 H 10.350175 10.114464 6.331453 8.976893 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217337438 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674464458 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1531. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3393 3123. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000991 -0.000001498 -0.000001194 2 9 0.000000664 -0.000000949 0.000000808 3 9 -0.000000551 0.000000915 0.000002160 4 8 -0.000000437 0.000000677 0.000000502 5 7 0.000000391 -0.000000396 0.000001883 6 7 0.000000067 -0.000000182 -0.000001171 7 7 -0.000000152 0.000000190 0.000002320 8 7 0.000000268 -0.000000274 0.000003383 9 7 -0.000000609 0.000000847 -0.000002723 10 6 -0.000000046 0.000000077 0.000000458 11 6 0.000000110 -0.000000168 -0.000000542 12 6 0.000000416 -0.000000586 0.000001009 13 6 -0.000000171 0.000000290 0.000000916 14 6 -0.000000368 0.000000501 -0.000001093 15 6 0.000000318 -0.000000540 -0.000000947 16 6 0.000000190 -0.000000222 0.000001079 17 6 -0.000000651 0.000001025 0.000001206 18 6 0.000000436 -0.000000663 -0.000001500 19 6 0.000000055 -0.000000032 0.000001481 20 6 -0.000000803 0.000001257 0.000001612 21 6 0.000000571 -0.000000737 0.000002648 22 6 0.000000898 -0.000001406 -0.000001596 23 6 -0.000000454 0.000000714 0.000001759 24 6 0.000000181 -0.000000349 -0.000001800 25 6 -0.000000034 0.000000232 0.000003087 26 6 0.000000493 -0.000000770 -0.000002304 27 6 -0.000000254 0.000000409 -0.000001559 28 6 0.000000271 -0.000000433 -0.000002656 29 6 -0.000000419 0.000000702 -0.000001722 30 6 -0.000000184 0.000000286 -0.000002293 31 6 -0.000000680 0.000000509 -0.000002405 32 1 0.000000384 -0.000000590 -0.000000519 33 1 0.000000473 -0.000000682 0.000000744 34 1 0.000000777 -0.000001103 0.000000907 35 1 -0.000000649 0.000000916 -0.000001127 36 1 -0.000000534 0.000000759 -0.000000800 37 1 -0.000000259 0.000000312 -0.000001791 38 1 -0.000000470 0.000000717 0.000001072 39 1 -0.000000952 0.000001443 0.000001079 40 1 0.000000341 -0.000000446 0.000001594 41 1 -0.000001185 0.000001831 0.000001836 42 1 0.000000880 -0.000001218 0.000002578 43 1 0.000001218 -0.000001885 -0.000001822 44 1 -0.000000381 0.000000694 0.000003559 45 1 0.000000849 -0.000001361 -0.000002486 46 1 -0.000000529 0.000000732 -0.000001163 47 1 0.000000443 -0.000000822 -0.000002912 48 1 -0.000000915 0.000001276 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000226 RMS 0.000000023 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 18 109 DE= 2.05D-11 DEPred=-1.55D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00175 0.00284 0.00338 0.00384 0.00601 Eigenvalues --- 0.00735 0.01015 0.01250 0.01460 0.01520 Eigenvalues --- 0.01817 0.01906 0.01944 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02165 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02224 Eigenvalues --- 0.02241 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02467 0.02506 0.02527 0.02787 0.04040 Eigenvalues --- 0.04861 0.05116 0.05206 0.05574 0.05641 Eigenvalues --- 0.05688 0.05786 0.06088 0.06656 0.06938 Eigenvalues --- 0.07843 0.08041 0.08519 0.09181 0.12625 Eigenvalues --- 0.14088 0.15129 0.15527 0.15959 0.15996 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16054 0.16078 0.16222 0.16443 0.17167 Eigenvalues --- 0.17439 0.19849 0.20713 0.21701 0.22086 Eigenvalues --- 0.22593 0.22746 0.23163 0.23898 0.24006 Eigenvalues --- 0.24500 0.24680 0.24920 0.24981 0.25018 Eigenvalues --- 0.25201 0.25630 0.25873 0.26621 0.27428 Eigenvalues --- 0.28475 0.28770 0.29777 0.31507 0.32215 Eigenvalues --- 0.32750 0.33806 0.34193 0.34421 0.34448 Eigenvalues --- 0.34461 0.34600 0.34856 0.35260 0.35338 Eigenvalues --- 0.35358 0.35377 0.35459 0.35530 0.35553 Eigenvalues --- 0.35871 0.35916 0.36035 0.36065 0.36555 Eigenvalues --- 0.37149 0.41173 0.41814 0.42330 0.42818 Eigenvalues --- 0.43496 0.44725 0.44970 0.45426 0.45958 Eigenvalues --- 0.46522 0.46642 0.47068 0.47478 0.47653 Eigenvalues --- 0.49056 0.49309 0.49691 0.50351 0.52318 Eigenvalues --- 0.52672 0.53929 0.55204 0.57281 0.61019 Eigenvalues --- 0.63246 0.67062 1.26657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.65880892D-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= 1.75075921D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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-0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.321056D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641757 2.626068 2 9 0 -3.561105 -1.002386 1.756606 3 9 0 -6.955656 -0.902763 -1.472354 4 8 0 -0.769954 0.268930 -1.209497 5 7 0 -2.130606 1.985613 0.760046 6 7 0 1.554259 -1.071637 0.258290 7 7 0 -1.849541 2.695009 -0.354505 8 7 0 -3.718466 3.485806 0.630234 9 7 0 8.607259 0.942486 -1.740255 10 6 0 -1.496284 -0.218689 -0.105508 11 6 0 -0.874467 -1.586282 0.302049 12 6 0 -1.374055 0.792765 1.062273 13 6 0 -2.971539 -0.418625 -0.465976 14 6 0 -0.802692 -2.538980 -0.892596 15 6 0 0.487234 -1.411449 0.912910 16 6 0 -3.933903 -0.794977 0.471503 17 6 0 -3.418638 -0.215453 -1.772592 18 6 0 2.653125 -0.967873 1.079333 19 6 0 -5.274816 -0.964044 0.165446 20 6 0 -4.753965 -0.374383 -2.131850 21 6 0 -3.251868 2.459120 1.323178 22 6 0 2.408397 -1.239995 2.402977 23 6 0 -5.662024 -0.746227 -1.150341 24 6 0 3.939740 -0.572673 0.493818 25 6 0 -2.830386 3.583196 -0.386494 26 6 0 5.137024 -0.648929 1.222005 27 6 0 3.977521 -0.103018 -0.828183 28 6 0 6.339018 -0.258863 0.653324 29 6 0 5.174311 0.288224 -1.408354 30 6 0 6.362755 0.213475 -0.667784 31 6 0 7.599848 0.615128 -1.259158 32 1 0 -1.534434 -2.011541 1.065262 33 1 0 -0.322344 1.061074 1.186834 34 1 0 -1.753674 0.384217 1.997437 35 1 0 -0.131605 -2.137489 -1.653271 36 1 0 -1.793627 -2.675204 -1.333722 37 1 0 -0.427022 -3.514988 -0.574543 38 1 0 -0.980842 1.219540 -1.284112 39 1 0 -2.686660 0.069140 -2.520303 40 1 0 -5.989028 -1.252747 0.927850 41 1 0 -5.091599 -0.214729 -3.150111 42 1 0 -3.676748 2.036331 2.222513 43 1 0 3.091392 -1.216000 3.240744 44 1 0 -2.896479 4.326349 -1.168979 45 1 0 5.135859 -1.027459 2.239232 46 1 0 3.050977 -0.047810 -1.389608 47 1 0 7.261739 -0.322094 1.221087 48 1 0 5.196937 0.653478 -2.430144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998522 3.459422 6.050408 2.945755 0.000000 6 N 2.562240 5.330731 8.685753 3.058347 4.814226 7 N 5.872974 4.588788 6.345546 2.789691 1.350728 8 N 7.093381 4.630048 5.844640 4.735675 2.188316 9 N 9.346142 12.809358 15.674216 9.416343 11.074357 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594299 2.913393 6.360301 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121678 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984763 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231273 3.618673 3.615665 2.750859 3.594158 18 C 2.537152 6.251124 9.942033 4.299523 5.631084 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881802 3.502216 5.730210 4.167885 1.341102 22 C 1.712962 6.009094 10.139892 5.042692 5.805715 23 C 7.502192 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618528 11.076301 5.078464 6.592784 25 C 7.018107 5.114137 6.190377 3.988367 2.087227 26 C 4.704354 8.721707 12.391809 6.453453 7.744202 27 C 4.966227 8.020030 10.981298 4.777266 6.647862 28 C 6.078595 9.989118 13.478927 7.367913 8.762625 29 C 6.285155 9.380306 12.188464 5.947622 7.806722 30 C 6.760329 10.287807 13.389301 7.153465 8.792972 31 C 8.185124 11.673819 14.635988 8.377106 10.031807 32 H 2.798064 2.367223 6.087572 3.310515 4.052878 33 H 3.247203 3.882278 7.411394 2.563249 2.075267 34 H 3.287766 2.290737 6.384073 3.356400 2.058564 35 H 4.398897 4.967614 6.937216 2.528889 5.178810 36 H 4.822854 3.933501 5.459607 3.119498 5.120609 37 H 3.893292 4.644340 7.088924 3.852117 5.911001 38 H 5.147902 4.565159 6.343343 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839630 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343929 5.199874 2.600570 4.761987 5.375715 42 H 5.775829 3.076401 5.748178 4.832375 2.128835 43 H 2.450050 6.819385 11.102009 6.076155 6.608589 44 H 7.961002 6.115243 6.626656 4.581091 3.128377 45 H 4.437415 8.710381 12.648959 6.960818 8.004256 46 H 4.891116 7.384410 10.043431 3.838265 5.966962 47 H 6.783150 10.857418 14.481924 8.412202 9.682676 48 H 7.108833 9.847541 12.289213 6.102594 8.102147 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979274 2.255649 0.000000 9 N 7.602348 10.692816 12.806686 0.000000 10 C 3.188367 2.945577 4.382087 10.300598 0.000000 11 C 2.483039 4.439739 5.824269 10.023413 1.556622 12 C 3.563342 2.419065 3.596580 10.368375 1.549739 13 C 4.629668 3.311498 4.123610 11.727957 1.531760 14 C 3.005469 5.364706 6.864313 10.069077 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528675 16 C 5.499265 4.148114 4.289138 12.852680 2.570415 17 C 5.439415 3.597752 4.422984 12.081559 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830553 5.039000 4.737026 14.141378 3.860864 20 C 6.781786 4.584299 4.858233 13.431672 3.839634 21 C 6.057977 2.199269 1.323620 12.341949 3.506262 22 C 2.314645 6.420125 7.938153 7.768879 4.752063 23 C 7.359678 5.197161 4.985777 14.380966 4.327050 24 C 2.448461 6.701729 8.668217 5.391894 5.480407 25 C 6.427156 1.323615 1.353480 11.816334 4.038949 26 C 3.734118 7.904391 9.791115 4.832196 6.778508 27 C 2.826809 6.481356 8.615965 4.833159 5.522516 28 C 4.869350 8.763194 10.732011 3.509612 7.872064 29 C 4.210903 7.499180 9.667567 3.510463 6.815513 30 C 5.062683 8.584752 10.678203 2.592191 7.890970 31 C 6.457319 9.717780 11.828559 1.163398 9.206833 32 H 3.327860 4.926119 5.931279 10.929371 2.141607 33 H 2.988693 2.716211 4.209843 9.397857 2.164734 34 H 4.010806 3.298573 3.917845 11.028642 2.202753 35 H 2.762650 5.290665 7.049923 9.266151 2.817750 36 H 4.039093 5.459046 6.746864 11.019591 2.762498 37 H 3.254081 6.374640 7.829189 10.141311 3.496985 38 H 3.749031 1.948285 4.036740 9.602943 1.929583 39 H 5.196859 3.505229 4.760684 11.354462 2.707596 40 H 7.575109 5.862129 5.262880 14.999648 4.724600 41 H 7.517906 5.176188 5.465387 13.819753 4.711254 42 H 6.393831 3.227006 2.153618 12.953643 3.906305 43 H 3.358371 7.254973 8.677321 7.739135 5.765311 44 H 7.140338 2.102550 2.149266 12.004703 4.873283 45 H 4.093158 8.329469 10.067646 5.636277 7.080765 46 H 2.450297 5.710479 7.898833 5.654725 4.728182 47 H 5.836448 9.726295 11.636757 3.489861 8.858528 48 H 4.844874 7.624236 9.842378 3.491385 7.138895 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834944 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664765 4.395261 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397268 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185895 6.520191 24 C 4.923491 5.515793 6.979306 5.317816 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135269 26 C 6.153290 6.670693 8.285597 6.582101 4.722026 27 C 5.198008 5.745921 6.965647 5.365491 4.114062 28 C 7.343010 7.795168 9.378956 7.654594 5.969859 29 C 6.559494 7.017097 8.230588 6.632017 5.499623 30 C 7.520444 7.949018 9.357848 7.679204 6.297676 31 C 8.893682 9.271004 10.651385 8.982507 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069574 35 H 2.163088 4.183808 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740339 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049769 3.426916 5.645042 6.478223 41 H 5.619855 5.707833 3.426486 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236792 5.562462 43 H 4.949856 5.359206 7.150854 5.830837 3.498379 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339478 6.861299 8.568473 6.881818 4.849360 46 H 4.542875 5.128274 6.104203 4.615594 3.705925 47 H 8.284965 8.708907 10.371859 8.626545 6.868448 48 H 7.024482 7.442735 8.469437 6.967882 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094502 6.831741 4.141342 4.714049 22 C 6.644803 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707785 1.467783 9.228707 9.083719 25 C 4.595901 4.086201 7.275285 5.192038 4.733799 26 C 9.103093 9.074958 2.508353 10.470054 10.447745 27 C 8.047274 7.457058 2.478026 9.345288 8.832442 28 C 10.288507 10.054789 3.777563 11.645447 11.437867 29 C 9.363052 8.615401 3.758024 10.640924 9.976631 30 C 10.408463 9.852930 4.267241 11.726631 11.228113 31 C 11.747808 11.061668 5.696007 13.049147 12.424066 32 H 2.755001 3.850918 4.315680 3.987151 4.823608 33 H 4.123103 4.469313 3.602998 5.447138 5.719568 34 H 2.910733 4.164712 4.700100 4.191949 5.160255 35 H 4.557903 3.809599 4.073063 5.580083 4.970291 36 H 3.372666 2.980544 5.339609 4.158636 3.833326 37 H 4.559702 4.612159 4.325553 5.527748 5.568755 38 H 3.982590 2.870656 4.855550 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338932 4.593257 7.099253 3.973360 5.092388 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476806 4.611395 7.992609 5.951927 5.145314 45 H 9.243348 9.483327 2.740964 10.615402 10.832427 46 H 7.267086 6.483109 2.664671 8.519185 7.846954 47 H 11.230667 11.092517 4.655797 12.597288 12.474857 48 H 9.689675 8.684213 4.627762 10.909220 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848492 2.536773 9.743062 0.000000 25 C 2.089060 7.647822 5.229296 7.992547 0.000000 26 C 8.946715 3.031412 11.056985 1.403410 9.163939 27 C 7.965988 3.767660 9.666350 1.403456 7.754409 28 C 9.991057 4.412900 12.145605 2.424964 9.996030 29 C 9.120008 4.950957 10.888655 2.425606 8.716434 30 C 10.072131 5.213357 12.072663 2.799705 9.795304 31 C 11.306126 6.618449 13.332005 4.228497 10.879373 32 H 4.796135 4.234464 4.852516 5.688891 5.923527 33 H 3.248882 3.772382 6.102533 4.616791 3.889311 34 H 2.646589 4.486130 5.144085 5.965859 4.132300 35 H 6.302706 4.869317 5.724865 4.861531 6.450921 36 H 5.962120 5.803426 4.326554 6.374327 6.414023 37 H 6.875395 4.699023 5.950027 5.372823 7.496381 38 H 3.673156 5.579505 5.078936 5.530388 3.132635 39 H 4.561119 7.205007 3.375561 7.307942 4.113683 40 H 4.628854 8.526014 2.163880 9.961492 5.923754 41 H 5.526698 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913456 4.802093 8.234451 3.148975 43 H 7.577632 1.081162 9.804316 2.946043 8.441362 44 H 3.134277 8.478489 5.777509 8.573167 1.081169 45 H 9.129586 2.740626 11.320891 2.164255 9.571501 46 H 7.305461 4.027147 8.744222 2.147713 6.984331 47 H 10.875730 5.078812 13.146376 3.409895 10.940137 48 H 9.419664 5.892389 11.023343 3.410797 8.786221 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810994 6.132638 8.076684 7.510990 8.385687 33 H 5.721018 4.889196 6.811799 6.127439 6.989175 34 H 7.010735 6.408442 8.228721 7.720467 8.544529 35 H 6.183969 4.658836 7.121697 5.839247 6.976741 36 H 7.659730 6.338601 8.713608 7.572294 8.678393 37 H 6.511566 5.577264 7.608502 6.821627 7.746689 38 H 6.870231 5.151931 7.714900 6.226451 7.437771 39 H 8.702328 6.877806 9.573001 7.942247 9.238212 40 H 11.146307 10.185167 12.371090 11.508804 12.540430 41 H 11.132325 9.362306 12.046870 10.424759 11.728066 42 H 9.267913 8.513013 10.394510 9.725241 10.605104 43 H 2.929418 4.310467 4.261212 5.311813 5.293562 44 H 9.747172 8.184578 10.470882 9.027813 10.143981 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303184 3.305285 0.000000 34 H 9.906922 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281749 4.724170 0.000000 36 H 9.953352 2.502550 4.741060 4.523083 1.775829 37 H 9.053021 2.485090 4.904461 4.855809 1.774381 38 H 8.601986 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302690 4.507414 4.623820 3.485579 40 H 13.889906 4.520846 6.126348 4.664964 6.461761 41 H 12.858351 5.800977 6.571344 6.164230 5.526218 42 H 11.887113 4.723770 3.643595 2.545261 6.708988 43 H 6.627845 5.173382 4.588813 5.251778 5.931967 44 H 11.133471 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843934 5.938138 7.036829 6.643035 46 H 4.598774 5.559553 4.387137 5.894353 3.816425 47 H 2.672886 8.958302 7.709256 9.076302 8.137513 48 H 2.673323 8.039375 6.611438 8.245421 6.065178 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120402 4.662394 2.400292 0.000000 40 H 4.973880 6.189574 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736814 2.502194 4.302630 42 H 6.196089 7.014369 4.497942 5.229189 4.223840 43 H 6.849703 5.676355 6.556620 8.259972 9.370424 44 H 7.089794 8.242459 3.651738 4.471457 6.714675 45 H 7.968616 6.711987 7.407900 9.222120 11.204177 46 H 5.511489 4.978165 4.227632 5.849156 9.409791 47 H 9.698651 8.516801 8.751731 10.635868 13.286644 48 H 7.819863 7.242118 6.308627 7.905737 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431056 7.577742 0.000000 44 H 5.418932 4.165960 9.274583 0.000000 45 H 11.589066 9.330012 2.284386 10.237071 0.000000 46 H 8.332394 7.915387 4.775611 7.386081 4.298246 47 H 13.104345 11.234568 4.719097 11.424090 2.460391 48 H 10.350175 10.114435 6.331448 8.976854 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218621594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675748541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000998 -0.000001508 -0.000001147 2 9 0.000000679 -0.000000958 0.000000846 3 9 -0.000000516 0.000000920 0.000002164 4 8 -0.000000413 0.000000637 0.000000511 5 7 0.000000378 -0.000000473 0.000002008 6 7 0.000000078 -0.000000171 -0.000001152 7 7 -0.000000068 0.000000275 0.000002171 8 7 0.000000412 -0.000000365 0.000003392 9 7 -0.000000664 0.000000828 -0.000002703 10 6 -0.000000019 0.000000080 0.000000401 11 6 0.000000109 -0.000000180 -0.000000534 12 6 0.000000459 -0.000000676 0.000000997 13 6 -0.000000144 0.000000305 0.000000975 14 6 -0.000000367 0.000000517 -0.000001080 15 6 0.000000374 -0.000000520 -0.000000994 16 6 0.000000135 -0.000000225 0.000001068 17 6 -0.000000694 0.000001028 0.000001136 18 6 0.000000425 -0.000000668 -0.000001526 19 6 0.000000042 -0.000000029 0.000001445 20 6 -0.000000813 0.000001257 0.000001624 21 6 0.000000395 -0.000000572 0.000002595 22 6 0.000000882 -0.000001403 -0.000001630 23 6 -0.000000456 0.000000708 0.000001782 24 6 0.000000153 -0.000000353 -0.000001786 25 6 -0.000000176 0.000000259 0.000003150 26 6 0.000000455 -0.000000768 -0.000002289 27 6 -0.000000292 0.000000376 -0.000001531 28 6 0.000000241 -0.000000485 -0.000002482 29 6 -0.000000588 0.000000690 -0.000001822 30 6 -0.000000263 0.000000257 -0.000002248 31 6 -0.000000340 0.000000616 -0.000002553 32 1 0.000000371 -0.000000588 -0.000000512 33 1 0.000000498 -0.000000670 0.000000743 34 1 0.000000763 -0.000001105 0.000000931 35 1 -0.000000648 0.000000918 -0.000001130 36 1 -0.000000544 0.000000758 -0.000000805 37 1 -0.000000258 0.000000313 -0.000001792 38 1 -0.000000494 0.000000739 0.000001084 39 1 -0.000000943 0.000001454 0.000001071 40 1 0.000000351 -0.000000447 0.000001592 41 1 -0.000001175 0.000001835 0.000001842 42 1 0.000000910 -0.000001238 0.000002563 43 1 0.000001210 -0.000001886 -0.000001811 44 1 -0.000000361 0.000000667 0.000003577 45 1 0.000000855 -0.000001322 -0.000002486 46 1 -0.000000511 0.000000708 -0.000001171 47 1 0.000000471 -0.000000793 -0.000002894 48 1 -0.000000897 0.000001261 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000030 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 18 110 DE= 2.05D-11 DEPred=-2.32D-12 R=-8.82D+00 Trust test=-8.82D+00 RLast= 4.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00160 0.00263 0.00365 0.00378 0.00598 Eigenvalues --- 0.00731 0.01016 0.01290 0.01473 0.01521 Eigenvalues --- 0.01816 0.01907 0.01936 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02163 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02409 Eigenvalues --- 0.02479 0.02506 0.02533 0.02787 0.04042 Eigenvalues --- 0.04864 0.05116 0.05201 0.05594 0.05639 Eigenvalues --- 0.05687 0.05792 0.06107 0.06670 0.06938 Eigenvalues --- 0.07860 0.08050 0.08528 0.09183 0.12616 Eigenvalues --- 0.14148 0.15151 0.15518 0.15960 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16052 0.16078 0.16222 0.16441 0.17184 Eigenvalues --- 0.17481 0.19849 0.20723 0.21774 0.22090 Eigenvalues --- 0.22602 0.22754 0.23155 0.23888 0.24019 Eigenvalues --- 0.24493 0.24679 0.24924 0.24984 0.25025 Eigenvalues --- 0.25201 0.25620 0.25877 0.26628 0.27433 Eigenvalues --- 0.28481 0.28785 0.29783 0.31506 0.32220 Eigenvalues --- 0.32754 0.33780 0.34197 0.34412 0.34449 Eigenvalues --- 0.34466 0.34599 0.34854 0.35264 0.35339 Eigenvalues --- 0.35357 0.35379 0.35461 0.35534 0.35555 Eigenvalues --- 0.35872 0.35916 0.36050 0.36063 0.36564 Eigenvalues --- 0.37159 0.41219 0.41873 0.42328 0.42825 Eigenvalues --- 0.43497 0.44803 0.44987 0.45431 0.45942 Eigenvalues --- 0.46520 0.46653 0.47060 0.47472 0.47666 Eigenvalues --- 0.49036 0.49325 0.49743 0.50255 0.52313 Eigenvalues --- 0.52679 0.53884 0.55212 0.57278 0.60998 Eigenvalues --- 0.63289 0.67101 1.26666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-1.95510398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.60142513D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 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1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 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0.00000 1.20812 D48 -3.05334 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15974 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17978 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88130 -0.00000 0.00000 -0.00002 -0.00002 1.88128 D64 -1.24754 -0.00000 0.00000 -0.00001 -0.00001 -1.24755 D65 -2.23666 -0.00000 0.00000 -0.00002 -0.00002 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0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.691532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641742 2.626065 2 9 0 -3.561110 -1.002402 1.756596 3 9 0 -6.955648 -0.902761 -1.472378 4 8 0 -0.769952 0.268955 -1.209481 5 7 0 -2.130621 1.985610 0.760075 6 7 0 1.554263 -1.071635 0.258285 7 7 0 -1.849558 2.695020 -0.354468 8 7 0 -3.718496 3.485788 0.630270 9 7 0 8.607273 0.942437 -1.740275 10 6 0 -1.496285 -0.218679 -0.105502 11 6 0 -0.874464 -1.586274 0.302042 12 6 0 -1.374063 0.792763 1.062290 13 6 0 -2.971537 -0.418617 -0.465978 14 6 0 -0.802685 -2.538960 -0.892612 15 6 0 0.487236 -1.411442 0.912905 16 6 0 -3.933903 -0.794981 0.471493 17 6 0 -3.418631 -0.215434 -1.772594 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274814 -0.964051 0.165429 20 6 0 -4.753956 -0.374366 -2.131860 21 6 0 -3.251891 2.459099 1.323205 22 6 0 2.408397 -1.239981 2.402975 23 6 0 -5.662017 -0.746224 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830412 3.583197 -0.386453 26 6 0 5.137018 -0.648856 1.222027 27 6 0 3.977540 -0.103101 -0.828216 28 6 0 6.339013 -0.258803 0.653341 29 6 0 5.174332 0.288128 -1.408392 30 6 0 6.362764 0.213450 -0.667796 31 6 0 7.599859 0.615090 -1.259175 32 1 0 -1.534430 -2.011543 1.065251 33 1 0 -0.322354 1.061076 1.186855 34 1 0 -1.753681 0.384203 1.997451 35 1 0 -0.131600 -2.137459 -1.653284 36 1 0 -1.793620 -2.675184 -1.333739 37 1 0 -0.427012 -3.514969 -0.574569 38 1 0 -0.980847 1.219563 -1.284090 39 1 0 -2.686651 0.069170 -2.520300 40 1 0 -5.989029 -1.252765 0.927827 41 1 0 -5.091586 -0.214703 -3.150120 42 1 0 -3.676771 2.036295 2.222534 43 1 0 3.091389 -1.215988 3.240745 44 1 0 -2.896508 4.326358 -1.168929 45 1 0 5.135844 -1.027316 2.239280 46 1 0 3.051004 -0.047948 -1.389660 47 1 0 7.261725 -0.321976 1.221125 48 1 0 5.196968 0.653316 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549452 4.266676 6.301180 0.000000 5 N 4.998504 3.459417 6.050407 2.945756 0.000000 6 N 2.562240 5.330738 8.685752 3.058348 4.814240 7 N 5.872957 4.588783 6.345542 2.789693 1.350728 8 N 7.093364 4.630035 5.844625 4.735674 2.188317 9 N 9.346144 12.809373 15.674215 9.416351 11.074399 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371543 2.395308 3.813932 12 C 3.594283 2.913392 6.360302 2.408375 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121677 6.393139 2.825927 4.996651 15 C 1.749683 4.155507 7.832296 2.984758 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326679 17 C 6.231268 3.618673 3.615665 2.750860 3.594159 18 C 2.537153 6.251131 9.942033 4.299519 5.631092 19 C 6.550694 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139678 4.562309 21 C 5.881785 3.502204 5.730201 4.167884 1.341102 22 C 1.712961 6.009098 10.139892 5.042681 5.805707 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618537 11.076301 5.078464 6.592803 25 C 7.018090 5.114127 6.190366 3.988367 2.087228 26 C 4.704354 8.721708 12.391806 6.453441 7.744184 27 C 4.966230 8.020052 10.981302 4.777286 6.647933 28 C 6.078596 9.989121 13.478923 7.367905 8.762619 29 C 6.285158 9.380328 12.188466 5.947641 7.806793 30 C 6.760331 10.287820 13.389301 7.153470 8.793006 31 C 8.185127 11.673833 14.635987 8.377112 10.031846 32 H 2.798066 2.367225 6.087574 3.310515 4.052876 33 H 3.247184 3.882278 7.411395 2.563245 2.075267 34 H 3.287749 2.290739 6.384078 3.356400 2.058564 35 H 4.398903 4.967613 6.937207 2.528890 5.178811 36 H 4.822860 3.933496 5.459600 3.119502 5.120608 37 H 3.893306 4.644340 7.088919 3.852117 5.911001 38 H 5.147889 4.565157 6.343339 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330643 3.839632 40 H 6.968557 2.577660 2.611099 5.841445 5.040091 41 H 8.343925 5.199874 2.600570 4.761988 5.375716 42 H 5.775813 3.076387 5.748171 4.832372 2.128834 43 H 2.450048 6.819388 11.102008 6.076143 6.608580 44 H 7.960986 6.115233 6.626642 4.581092 3.128377 45 H 4.437414 8.710374 12.648956 6.960797 8.004204 46 H 4.891119 7.384441 10.043437 3.838306 5.967073 47 H 6.783149 10.857415 14.481919 8.412187 9.682649 48 H 7.108837 9.847569 12.289218 6.102624 8.102249 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979288 2.255649 0.000000 9 N 7.602347 10.692863 12.806744 0.000000 10 C 3.188372 2.945577 4.382083 10.300609 0.000000 11 C 2.483039 4.439740 5.824265 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368406 1.549739 13 C 4.629671 3.311496 4.123601 11.727964 1.531760 14 C 3.005463 5.364708 6.864307 10.069060 2.546435 15 C 1.297128 4.891817 6.461496 8.860875 2.528674 16 C 5.499270 4.148110 4.289125 12.852690 2.570415 17 C 5.439414 3.597752 4.422976 12.081559 2.544528 18 C 1.375641 5.978854 7.786802 6.859393 4.379810 19 C 6.830556 5.038995 4.737011 14.141384 3.860864 20 C 6.781785 4.584297 4.858222 13.431669 3.839634 21 C 6.057991 2.199269 1.323619 12.341999 3.506259 22 C 2.314644 6.420117 7.938148 7.768883 4.752058 23 C 7.359679 5.197158 4.985763 14.380967 4.327050 24 C 2.448461 6.701748 8.668240 5.391895 5.480412 25 C 6.427171 1.323615 1.353480 11.816390 4.038947 26 C 3.734123 7.904371 9.791097 4.832196 6.778502 27 C 2.826803 6.481434 8.616047 4.833160 5.522538 28 C 4.869353 8.763187 10.732008 3.509612 7.872061 29 C 4.210898 7.499260 9.667655 3.510463 6.815534 30 C 5.062682 8.584789 10.678248 2.592191 7.890980 31 C 6.457318 9.717823 11.828612 1.163398 9.206844 32 H 3.327859 4.926118 5.931273 10.929369 2.141607 33 H 2.988710 2.716211 4.209845 9.397893 2.164734 34 H 4.010817 3.298573 3.917844 11.028671 2.202754 35 H 2.762646 5.290667 7.049919 9.266133 2.817750 36 H 4.039088 5.459047 6.746855 11.019575 2.762498 37 H 3.254071 6.374641 7.829183 10.141284 3.496985 38 H 3.749039 1.948289 4.036740 9.602966 1.929582 39 H 5.196857 3.505231 4.760680 11.354460 2.707597 40 H 7.575113 5.862124 5.262864 14.999656 4.724600 41 H 7.517904 5.176187 5.465378 13.819746 4.711254 42 H 6.393843 3.227006 2.153619 12.953691 3.906300 43 H 3.358371 7.254963 8.677315 7.739143 5.765305 44 H 7.140353 2.102550 2.149266 12.004763 4.873281 45 H 4.093168 8.329415 10.067589 5.636275 7.080750 46 H 2.450284 5.710605 7.898958 5.654725 4.728219 47 H 5.836452 9.726265 11.636728 3.489861 8.858519 48 H 4.844867 7.624353 9.842504 3.491386 7.138925 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557542 3.637759 1.395858 3.607813 4.888572 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446224 4.371112 2.449747 4.857955 5.827530 20 C 4.737411 4.794628 2.440110 4.672659 6.149489 21 C 4.802081 2.524082 3.400151 5.990747 5.397269 22 C 3.912928 4.498498 6.152172 4.781138 2.437327 23 C 5.073049 5.064667 2.795423 5.185889 6.520191 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569847 3.465015 4.005092 6.469056 6.135271 26 C 6.153295 6.670679 8.285592 6.582117 4.722029 27 C 5.198002 5.745976 6.965661 5.365454 4.114058 28 C 7.343013 7.795164 9.378953 7.654603 5.969861 29 C 6.559489 7.017150 8.230602 6.631982 5.499620 30 C 7.520443 7.949044 9.357853 7.679190 6.297675 31 C 8.893680 9.271033 10.651391 8.982491 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862896 4.219211 3.069575 35 H 2.163089 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783054 3.728840 39 H 3.740339 3.883482 2.130571 3.605695 4.904352 40 H 5.163488 5.049770 3.426916 5.645038 6.478226 41 H 5.619854 5.707834 3.426486 5.375239 7.004543 42 H 4.966309 2.862692 3.708376 6.236783 5.562462 43 H 4.949855 5.359198 7.150850 5.830840 3.498378 44 H 6.419630 4.447749 4.797349 7.182830 6.978977 45 H 6.339489 6.861259 8.568463 6.881856 4.849369 46 H 4.542863 5.128360 6.104227 4.615530 3.705918 47 H 8.284970 8.708887 10.371852 8.626565 6.868452 48 H 7.024473 7.442809 8.469456 6.967830 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750251 0.000000 19 C 1.385749 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432141 4.094497 6.831751 4.141331 4.714042 22 C 6.644804 7.241500 1.373309 8.007152 8.521344 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876818 7.707783 1.467784 9.228711 9.083717 25 C 4.595891 4.086195 7.275294 5.192027 4.733791 26 C 9.103091 9.074951 2.508354 10.470052 10.447740 27 C 8.047290 7.457064 2.478027 9.345299 8.832445 28 C 10.288507 10.054783 3.777563 11.645447 11.437861 29 C 9.363068 8.615406 3.758024 10.640936 9.976632 30 C 10.408471 9.852929 4.267242 11.726637 11.228111 31 C 11.747817 11.061668 5.696008 13.049153 12.424063 32 H 2.755003 3.850920 4.315681 3.987154 4.823610 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910738 4.164716 4.700107 4.191954 5.160260 35 H 4.557898 3.809592 4.073062 5.580077 4.970283 36 H 3.372661 2.980541 5.339608 4.158629 3.833321 37 H 4.559701 4.612156 4.325549 5.527746 5.568751 38 H 3.982587 2.870652 4.855551 5.030649 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149734 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338921 4.593253 7.099262 3.973349 5.092383 43 H 7.563116 8.277380 2.219313 8.917084 9.545818 44 H 5.476796 4.611388 7.992618 5.951914 5.145304 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267110 6.483122 2.664670 8.519202 7.846962 47 H 11.230663 11.092507 4.655797 12.597285 12.474849 48 H 9.689697 8.684223 4.627762 10.909235 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711828 8.831849 0.000000 24 C 7.848514 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229286 7.992569 0.000000 26 C 8.946699 3.031410 11.056982 1.403410 9.163920 27 C 7.966063 3.767666 9.666356 1.403456 7.754493 28 C 9.991054 4.412899 12.145602 2.424964 9.996024 29 C 9.120086 4.950963 10.888660 2.425607 8.716522 30 C 10.072171 5.213360 12.072664 2.799705 9.795348 31 C 11.306173 6.618453 13.332006 4.228497 10.879424 32 H 4.796129 4.234465 4.852519 5.688891 5.923524 33 H 3.248885 3.772375 6.102533 4.616809 3.889312 34 H 2.646589 4.486125 5.144090 5.965872 4.132300 35 H 6.302702 4.869321 5.724857 4.861525 6.450919 36 H 5.962112 5.803429 4.326548 6.374322 6.414018 37 H 6.875390 4.699029 5.950023 5.372812 7.496378 38 H 3.673157 5.579496 5.078933 5.530396 3.132636 39 H 4.561118 7.205000 3.375561 7.307939 4.113680 40 H 4.628842 8.526018 2.163879 9.961498 5.923742 41 H 5.526693 9.388174 2.146381 9.745324 5.212947 42 H 1.080777 6.913452 4.802085 8.234471 3.148975 43 H 7.577626 1.081162 9.804315 2.946047 8.441354 44 H 3.134276 8.478482 5.777497 8.573190 1.081169 45 H 9.129534 2.740619 11.320887 2.164256 9.571444 46 H 7.305574 4.027154 8.744232 2.147713 6.984461 47 H 10.875704 5.078809 13.146370 3.409895 10.940106 48 H 9.419775 5.892396 11.023351 3.410798 8.786350 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721000 4.889264 6.811793 6.127504 6.989206 34 H 7.010722 6.408490 8.228717 7.720515 8.544552 35 H 6.183986 4.658795 7.121706 5.839208 6.976727 36 H 7.659745 6.338568 8.713617 7.572261 8.678381 37 H 6.511588 5.577208 7.608513 6.821573 7.746667 38 H 6.870217 5.151976 7.714892 6.226495 7.437789 39 H 8.702320 6.877810 9.572993 7.942250 9.238209 40 H 11.146308 10.185180 12.371092 11.508817 12.540438 41 H 11.132318 9.362304 12.046862 10.424756 11.728060 42 H 9.267898 8.513082 10.394507 9.725314 10.605142 43 H 2.929413 4.310478 4.261212 5.311825 5.293570 44 H 9.747152 8.184664 10.470875 9.027907 10.144026 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303218 3.305284 0.000000 34 H 9.906949 2.580052 1.778741 0.000000 35 H 8.216283 3.061735 4.281752 4.724171 0.000000 36 H 9.953337 2.502550 4.741061 4.523082 1.775829 37 H 9.052996 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033101 2.562089 3.473270 3.482402 39 H 10.377898 4.302692 4.507414 4.623824 3.485573 40 H 13.889915 4.520849 6.126350 4.664969 6.461756 41 H 12.858344 5.800979 6.571343 6.164235 5.526208 42 H 11.887157 4.723762 3.643597 2.545260 6.708982 43 H 6.627853 5.173382 4.588804 5.251770 5.931971 44 H 11.133525 6.856808 4.778918 5.183879 7.047003 45 H 4.583454 6.843947 5.938089 7.036790 6.643074 46 H 4.598775 5.559542 4.387244 5.894427 3.816349 47 H 2.672886 8.958308 7.709232 9.076283 8.137534 48 H 2.673323 8.039366 6.611527 8.245488 6.065119 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120402 4.662391 2.400289 0.000000 40 H 4.973873 6.189571 6.007234 4.954067 0.000000 41 H 4.497754 6.267654 4.736810 2.502193 4.302630 42 H 6.196078 7.014361 4.497941 5.229187 4.223828 43 H 6.849706 5.676361 6.556610 8.259964 9.370428 44 H 7.089790 8.242457 3.651739 4.471454 6.714662 45 H 7.968652 6.712044 7.407868 9.222110 11.204175 46 H 5.511432 4.978072 4.227713 5.849167 9.409810 47 H 9.698670 8.516830 8.751711 10.635857 13.286643 48 H 7.819813 7.242039 6.308693 7.905744 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431050 7.577736 0.000000 44 H 5.418923 4.165960 9.274575 0.000000 45 H 11.589060 9.329961 2.284366 10.237011 0.000000 46 H 8.332395 7.915490 4.775625 7.386216 4.298247 47 H 13.104335 11.234543 4.719092 11.424057 2.460389 48 H 10.350173 10.114536 6.331463 8.976993 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217582589 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674709268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3033. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2772. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000935 -0.000001509 -0.000001227 2 9 0.000000615 -0.000000945 0.000000729 3 9 -0.000000733 0.000000899 0.000002113 4 8 -0.000000469 0.000000713 0.000000272 5 7 0.000000053 -0.000000401 0.000001869 6 7 0.000000112 -0.000000222 -0.000001072 7 7 0.000000036 0.000000134 0.000002118 8 7 0.000000327 -0.000000284 0.000003214 9 7 -0.000000642 0.000000834 -0.000002704 10 6 -0.000000048 0.000000004 0.000000688 11 6 0.000000156 -0.000000158 -0.000000556 12 6 0.000000537 -0.000000522 0.000000925 13 6 -0.000000167 0.000000320 0.000000809 14 6 -0.000000389 0.000000436 -0.000001054 15 6 0.000000311 -0.000000512 -0.000000964 16 6 0.000000272 -0.000000250 0.000001264 17 6 -0.000000677 0.000001065 0.000001198 18 6 0.000000413 -0.000000595 -0.000001495 19 6 -0.000000089 -0.000000016 0.000001380 20 6 -0.000000894 0.000001208 0.000001645 21 6 0.000000772 -0.000000748 0.000002780 22 6 0.000000951 -0.000001415 -0.000001572 23 6 -0.000000150 0.000000758 0.000001798 24 6 0.000000175 -0.000000383 -0.000001843 25 6 -0.000000168 0.000000255 0.000003355 26 6 0.000000482 -0.000000769 -0.000002325 27 6 -0.000000369 0.000000400 -0.000001477 28 6 0.000000221 -0.000000480 -0.000002569 29 6 -0.000000445 0.000000707 -0.000001692 30 6 -0.000000217 0.000000257 -0.000002273 31 6 -0.000000468 0.000000602 -0.000002536 32 1 0.000000382 -0.000000587 -0.000000506 33 1 0.000000451 -0.000000647 0.000000767 34 1 0.000000715 -0.000001157 0.000000872 35 1 -0.000000638 0.000000938 -0.000001127 36 1 -0.000000543 0.000000755 -0.000000809 37 1 -0.000000258 0.000000315 -0.000001808 38 1 -0.000000405 0.000000766 0.000001106 39 1 -0.000000916 0.000001431 0.000001121 40 1 0.000000383 -0.000000451 0.000001624 41 1 -0.000001189 0.000001829 0.000001855 42 1 0.000000799 -0.000001192 0.000002582 43 1 0.000001266 -0.000001866 -0.000001871 44 1 -0.000000361 0.000000663 0.000003549 45 1 0.000000818 -0.000001384 -0.000002487 46 1 -0.000000508 0.000000732 -0.000001163 47 1 0.000000473 -0.000000810 -0.000002917 48 1 -0.000000911 0.000001280 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001211 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 0.000000039 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 111 DE= -3.32D-11 DEPred=-1.69D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00174 0.00284 0.00358 0.00377 0.00602 Eigenvalues --- 0.00732 0.01015 0.01248 0.01464 0.01520 Eigenvalues --- 0.01817 0.01906 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02220 0.02225 Eigenvalues --- 0.02241 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02469 0.02506 0.02530 0.02788 0.04040 Eigenvalues --- 0.04861 0.05113 0.05185 0.05581 0.05640 Eigenvalues --- 0.05687 0.05788 0.06089 0.06663 0.06939 Eigenvalues --- 0.07851 0.08044 0.08533 0.09182 0.12628 Eigenvalues --- 0.14093 0.15144 0.15490 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16018 Eigenvalues --- 0.16055 0.16081 0.16220 0.16441 0.17176 Eigenvalues --- 0.17466 0.19840 0.20722 0.21646 0.22083 Eigenvalues --- 0.22577 0.22752 0.23158 0.23876 0.24034 Eigenvalues --- 0.24492 0.24684 0.24926 0.24983 0.25024 Eigenvalues --- 0.25202 0.25620 0.25883 0.26617 0.27439 Eigenvalues --- 0.28483 0.28749 0.29778 0.31500 0.32178 Eigenvalues --- 0.32749 0.33735 0.34201 0.34420 0.34450 Eigenvalues --- 0.34482 0.34600 0.34859 0.35284 0.35338 Eigenvalues --- 0.35362 0.35378 0.35461 0.35532 0.35554 Eigenvalues --- 0.35876 0.35920 0.36051 0.36058 0.36605 Eigenvalues --- 0.37175 0.41228 0.41878 0.42328 0.42813 Eigenvalues --- 0.43475 0.44735 0.45021 0.45439 0.45962 Eigenvalues --- 0.46522 0.46617 0.47069 0.47473 0.47674 Eigenvalues --- 0.49050 0.49310 0.49750 0.50284 0.52321 Eigenvalues --- 0.52695 0.53881 0.55212 0.57280 0.60984 Eigenvalues --- 0.63268 0.67099 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-2.38053040D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74249852D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 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2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85076 0.00000 0.00000 0.00001 0.00001 -2.85075 D6 -0.76639 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00001 0.00001 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94364 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00002 0.00002 -2.26059 D15 -0.19208 0.00000 0.00000 0.00002 0.00002 -0.19206 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15681 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00740 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84209 -0.00000 0.00000 -0.00001 -0.00001 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00001 -0.00001 -2.95201 D42 -2.98730 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89498 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20812 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07811 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95167 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00004 0.00004 -2.96452 D90 0.17929 0.00000 0.00000 0.00004 0.00004 0.17933 D91 0.19230 0.00000 0.00000 0.00005 0.00005 0.19235 D92 -2.94704 0.00000 0.00000 0.00005 0.00005 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000034 0.000004 NO Predicted change in Energy=-1.277174D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626066 2 9 0 -3.561105 -1.002395 1.756603 3 9 0 -6.955656 -0.902761 -1.472359 4 8 0 -0.769955 0.268934 -1.209495 5 7 0 -2.130609 1.985611 0.760051 6 7 0 1.554259 -1.071638 0.258288 7 7 0 -1.849544 2.695009 -0.354499 8 7 0 -3.718466 3.485808 0.630246 9 7 0 8.607262 0.942478 -1.740258 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302047 12 6 0 -1.374057 0.792763 1.062276 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802691 -2.538977 -0.892601 15 6 0 0.487234 -1.411449 0.912908 16 6 0 -3.933903 -0.794980 0.471500 17 6 0 -3.418638 -0.215448 -1.772592 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753964 -0.374378 -2.131852 21 6 0 -3.251868 2.459120 1.323187 22 6 0 2.408396 -1.239993 2.402976 23 6 0 -5.662023 -0.746226 -1.150345 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830388 3.583199 -0.386483 26 6 0 5.137021 -0.648907 1.222012 27 6 0 3.977525 -0.103041 -0.828192 28 6 0 6.339015 -0.258844 0.653330 29 6 0 5.174316 0.288199 -1.408364 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599849 0.615122 -1.259161 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322347 1.061072 1.186839 34 1 0 -1.753678 0.384212 1.997438 35 1 0 -0.131604 -2.137483 -1.653275 36 1 0 -1.793626 -2.675201 -1.333727 37 1 0 -0.427020 -3.514985 -0.574551 38 1 0 -0.980843 1.219544 -1.284108 39 1 0 -2.686659 0.069149 -2.520302 40 1 0 -5.989028 -1.252754 0.927845 41 1 0 -5.091599 -0.214720 -3.150112 42 1 0 -3.676748 2.036328 2.222522 43 1 0 3.091390 -1.215998 3.240744 44 1 0 -2.896480 4.326354 -1.168966 45 1 0 5.135853 -1.027417 2.239246 46 1 0 3.050984 -0.047850 -1.389623 47 1 0 7.261733 -0.322057 1.221099 48 1 0 5.196945 0.653433 -2.430160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998517 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814228 7 N 5.872969 4.588789 6.345545 2.789690 1.350728 8 N 7.093376 4.630054 5.844646 4.735678 2.188316 9 N 9.346142 12.809361 15.674217 9.416345 11.074364 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594295 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750860 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881797 3.502222 5.730214 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042690 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592787 25 C 7.018102 5.114141 6.190380 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453450 7.744194 27 C 4.966228 8.020035 10.981300 4.777272 6.647879 28 C 6.078595 9.989117 13.478926 7.367911 8.762619 29 C 6.285155 9.380311 12.188465 5.947627 7.806738 30 C 6.760330 10.287809 13.389302 7.153467 8.792978 31 C 8.185125 11.673822 14.635988 8.377108 10.031814 32 H 2.798064 2.367221 6.087573 3.310515 4.052878 33 H 3.247197 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384071 3.356400 2.058564 35 H 4.398899 4.967613 6.937215 2.528889 5.178810 36 H 4.822856 3.933498 5.459607 3.119499 5.120610 37 H 3.893296 4.644338 7.088925 3.852117 5.911001 38 H 5.147899 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839628 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775825 3.076409 5.748184 4.832377 2.128835 43 H 2.450050 6.819384 11.102008 6.076153 6.608587 44 H 7.960998 6.115247 6.626658 4.581093 3.128377 45 H 4.437414 8.710377 12.648958 6.960812 8.004238 46 H 4.891117 7.384418 10.043434 3.838277 5.966991 47 H 6.783149 10.857415 14.481923 8.412198 9.682664 48 H 7.108834 9.847548 12.289216 6.102602 8.102172 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692824 12.806693 0.000000 10 C 3.188368 2.945577 4.382090 10.300600 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563344 2.419066 3.596581 10.368381 1.549739 13 C 4.629669 3.311498 4.123615 11.727959 1.531760 14 C 3.005468 5.364706 6.864316 10.069074 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148114 4.289145 12.852683 2.570415 17 C 5.439415 3.597750 4.422989 12.081560 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830554 5.039000 4.737033 14.141379 3.860864 20 C 6.781786 4.584297 4.858238 13.431672 3.839634 21 C 6.057980 2.199269 1.323619 12.341955 3.506265 22 C 2.314645 6.420122 7.938149 7.768880 4.752062 23 C 7.359679 5.197160 4.985783 14.380967 4.327050 24 C 2.448461 6.701732 8.668218 5.391894 5.480408 25 C 6.427158 1.323615 1.353479 11.816342 4.038951 26 C 3.734119 7.904382 9.791103 4.832196 6.778506 27 C 2.826807 6.481375 8.615983 4.833160 5.522522 28 C 4.869351 8.763189 10.732002 3.509612 7.872063 29 C 4.210902 7.499199 9.667585 3.510463 6.815518 30 C 5.062683 8.584758 10.678208 2.592191 7.890972 31 C 6.457319 9.717787 11.828565 1.163398 9.206835 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988696 2.716212 4.209842 9.397865 2.164734 34 H 4.010809 3.298573 3.917844 11.028649 2.202753 35 H 2.762650 5.290664 7.049926 9.266148 2.817750 36 H 4.039092 5.459046 6.746869 11.019589 2.762498 37 H 3.254079 6.374639 7.829192 10.141306 3.496985 38 H 3.749032 1.948285 4.036741 9.602947 1.929582 39 H 5.196860 3.505227 4.760687 11.354463 2.707596 40 H 7.575110 5.862130 5.262888 14.999649 4.724600 41 H 7.517907 5.176185 5.465392 13.819753 4.711254 42 H 6.393834 3.227006 2.153618 12.953649 3.906307 43 H 3.358371 7.254970 8.677317 7.739137 5.765309 44 H 7.140340 2.102550 2.149265 12.004710 4.873284 45 H 4.093161 8.329451 10.067624 5.636277 7.080761 46 H 2.450293 5.710512 7.898865 5.654725 4.728192 47 H 5.836449 9.726283 11.636740 3.489861 8.858524 48 H 4.844872 7.624265 9.842407 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395262 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737412 4.794626 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400162 5.990756 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135270 26 C 6.153291 6.670687 8.285595 6.582106 4.722027 27 C 5.198006 5.745935 6.965651 5.365482 4.114061 28 C 7.343011 7.795165 9.378955 7.654598 5.969859 29 C 6.559493 7.017110 8.230592 6.632009 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271010 10.651386 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966318 2.862693 3.708388 6.236795 5.562464 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978976 45 H 6.339481 6.861286 8.568470 6.881830 4.849362 46 H 4.542871 5.128297 6.104210 4.615577 3.705923 47 H 8.284966 8.708899 10.371857 8.626552 6.868450 48 H 7.024479 7.442754 8.469442 6.967869 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432158 4.094505 6.831741 4.141347 4.714052 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083720 25 C 4.595904 4.086203 7.275285 5.192042 4.733801 26 C 9.103091 9.074957 2.508353 10.470053 10.447744 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363056 8.615403 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228114 31 C 11.747809 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910732 4.164711 4.700103 4.191948 5.160253 35 H 4.557901 3.809599 4.073064 5.580082 4.970291 36 H 3.372664 2.980545 5.339609 4.158635 3.833327 37 H 4.559701 4.612160 4.325553 5.527748 5.568756 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593262 7.099254 3.973367 5.092393 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476809 4.611397 7.992609 5.951930 5.145316 45 H 9.243345 9.483325 2.740964 10.615400 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230665 11.092515 4.655797 12.597287 12.474855 48 H 9.689681 8.684216 4.627762 10.909224 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848494 2.536773 9.743062 0.000000 25 C 2.089060 7.647818 5.229299 7.992549 0.000000 26 C 8.946705 3.031411 11.056985 1.403410 9.163928 27 C 7.966005 3.767661 9.666352 1.403456 7.754428 28 C 9.991050 4.412899 12.145604 2.424964 9.996022 29 C 9.120025 4.950959 10.888657 2.425607 8.716453 30 C 10.072136 5.213358 12.072664 2.799705 9.795310 31 C 11.306132 6.618450 13.332006 4.228497 10.879379 32 H 4.796138 4.234464 4.852517 5.688891 5.923529 33 H 3.248881 3.772379 6.102532 4.616794 3.889311 34 H 2.646589 4.486130 5.144083 5.965863 4.132300 35 H 6.302708 4.869319 5.724864 4.861531 6.450922 36 H 5.962123 5.803427 4.326554 6.374326 6.414025 37 H 6.875398 4.699025 5.950027 5.372821 7.496383 38 H 3.673158 5.579503 5.078936 5.530389 3.132636 39 H 4.561122 7.205006 3.375561 7.307943 4.113684 40 H 4.628860 8.526014 2.163880 9.961492 5.923758 41 H 5.526701 9.388179 2.146381 9.745329 5.212956 42 H 1.080777 6.913453 4.802099 8.234452 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441358 44 H 3.134276 8.478485 5.777512 8.573169 1.081169 45 H 9.129566 2.740624 11.320889 2.164255 9.571480 46 H 7.305490 4.027149 8.744226 2.147713 6.984364 47 H 10.875715 5.078811 13.146374 3.409895 10.940121 48 H 9.419690 5.892391 11.023346 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721010 4.889213 6.811795 6.127455 6.989182 34 H 7.010731 6.408455 8.228720 7.720480 8.544535 35 H 6.183975 4.658826 7.121701 5.839238 6.976739 36 H 7.659735 6.338593 8.713612 7.572287 8.678391 37 H 6.511574 5.577249 7.608507 6.821613 7.746685 38 H 6.870226 5.151942 7.714896 6.226462 7.437775 39 H 8.702327 6.877808 9.573000 7.942249 9.238212 40 H 11.146306 10.185170 12.371090 11.508807 12.540431 41 H 11.132324 9.362307 12.046869 10.424760 11.728066 42 H 9.267904 8.513029 10.394503 9.725257 10.605109 43 H 2.929416 4.310470 4.261211 5.311816 5.293564 44 H 9.747161 8.184597 10.470873 9.027833 10.143986 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303191 3.305284 0.000000 34 H 9.906929 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601990 4.033102 2.562091 3.473269 3.482402 39 H 10.377901 4.302691 4.507414 4.623819 3.485580 40 H 13.889908 4.520847 6.126348 4.664963 6.461760 41 H 12.858351 5.800978 6.571343 6.164228 5.526218 42 H 11.887119 4.723774 3.643594 2.545260 6.708990 43 H 6.627847 5.173382 4.588810 5.251778 5.931969 44 H 11.133477 6.856812 4.778917 5.183879 7.047006 45 H 4.583455 6.843938 5.938122 7.036818 6.643047 46 H 4.598775 5.559550 4.387166 5.894374 3.816405 47 H 2.672886 8.958304 7.709247 9.076296 8.137521 48 H 2.673323 8.039373 6.611462 8.245439 6.065163 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120405 4.662396 2.400290 0.000000 40 H 4.973878 6.189573 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196093 7.014373 4.497943 5.229192 4.223847 43 H 6.849704 5.676357 6.556618 8.259971 9.370424 44 H 7.089796 8.242461 3.651738 4.471458 6.714679 45 H 7.968627 6.712005 7.407890 9.222118 11.204175 46 H 5.511474 4.978140 4.227654 5.849161 9.409796 47 H 9.698658 8.516811 8.751724 10.635866 13.286642 48 H 7.819850 7.242098 6.308644 7.905740 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418933 4.165960 9.274578 0.000000 45 H 11.589065 9.329993 2.284380 10.237048 0.000000 46 H 8.332396 7.915414 4.775615 7.386115 4.298246 47 H 13.104344 11.234554 4.719095 11.424073 2.460390 48 H 10.350176 10.114459 6.331452 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216143112 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673270328 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2141. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001022 -0.000001515 -0.000001187 2 9 0.000000674 -0.000000950 0.000000840 3 9 -0.000000542 0.000000916 0.000002163 4 8 -0.000000429 0.000000662 0.000000528 5 7 0.000000304 -0.000000342 0.000002023 6 7 0.000000047 -0.000000164 -0.000001232 7 7 -0.000000059 0.000000254 0.000002294 8 7 0.000000264 -0.000000362 0.000003553 9 7 -0.000000659 0.000000832 -0.000002705 10 6 -0.000000073 0.000000071 0.000000408 11 6 0.000000073 -0.000000168 -0.000000548 12 6 0.000000403 -0.000000622 0.000001020 13 6 -0.000000208 0.000000279 0.000000918 14 6 -0.000000356 0.000000527 -0.000001115 15 6 0.000000368 -0.000000526 -0.000000926 16 6 0.000000171 -0.000000202 0.000000961 17 6 -0.000000618 0.000001019 0.000001270 18 6 0.000000377 -0.000000708 -0.000001555 19 6 0.000000111 -0.000000038 0.000001535 20 6 -0.000000765 0.000001274 0.000001597 21 6 0.000000511 -0.000000767 0.000002600 22 6 0.000000863 -0.000001393 -0.000001514 23 6 -0.000000514 0.000000698 0.000001767 24 6 0.000000237 -0.000000332 -0.000001767 25 6 -0.000000024 0.000000212 0.000002954 26 6 0.000000482 -0.000000761 -0.000002258 27 6 -0.000000288 0.000000376 -0.000001590 28 6 0.000000244 -0.000000459 -0.000002518 29 6 -0.000000495 0.000000695 -0.000001804 30 6 -0.000000238 0.000000288 -0.000002291 31 6 -0.000000465 0.000000558 -0.000002496 32 1 0.000000393 -0.000000591 -0.000000522 33 1 0.000000480 -0.000000684 0.000000738 34 1 0.000000799 -0.000001089 0.000000903 35 1 -0.000000660 0.000000904 -0.000001117 36 1 -0.000000520 0.000000766 -0.000000787 37 1 -0.000000259 0.000000313 -0.000001784 38 1 -0.000000467 0.000000713 0.000001073 39 1 -0.000000966 0.000001442 0.000001077 40 1 0.000000331 -0.000000449 0.000001585 41 1 -0.000001193 0.000001834 0.000001820 42 1 0.000000926 -0.000001190 0.000002525 43 1 0.000001205 -0.000001886 -0.000001819 44 1 -0.000000377 0.000000719 0.000003535 45 1 0.000000855 -0.000001323 -0.000002512 46 1 -0.000000529 0.000000711 -0.000001165 47 1 0.000000466 -0.000000801 -0.000002901 48 1 -0.000000905 0.000001259 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 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 18 112 DE= 2.27D-12 DEPred=-1.28D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00157 0.00255 0.00364 0.00395 0.00603 Eigenvalues --- 0.00731 0.01018 0.01302 0.01473 0.01521 Eigenvalues --- 0.01816 0.01907 0.01937 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02241 0.02248 0.02259 0.02272 0.02411 Eigenvalues --- 0.02481 0.02506 0.02535 0.02788 0.04043 Eigenvalues --- 0.04863 0.05128 0.05184 0.05587 0.05640 Eigenvalues --- 0.05687 0.05790 0.06109 0.06650 0.06941 Eigenvalues --- 0.07862 0.08058 0.08538 0.09186 0.12633 Eigenvalues --- 0.14178 0.15163 0.15542 0.15961 0.15997 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16054 0.16082 0.16225 0.16441 0.17186 Eigenvalues --- 0.17494 0.19860 0.20729 0.21800 0.22089 Eigenvalues --- 0.22605 0.22757 0.23172 0.23901 0.24028 Eigenvalues --- 0.24504 0.24683 0.24926 0.24986 0.25028 Eigenvalues --- 0.25203 0.25622 0.25885 0.26643 0.27449 Eigenvalues --- 0.28487 0.28789 0.29784 0.31496 0.32216 Eigenvalues --- 0.32762 0.33774 0.34200 0.34418 0.34450 Eigenvalues --- 0.34468 0.34602 0.34861 0.35276 0.35339 Eigenvalues --- 0.35359 0.35384 0.35461 0.35530 0.35555 Eigenvalues --- 0.35873 0.35917 0.36049 0.36060 0.36577 Eigenvalues --- 0.37185 0.41248 0.41871 0.42335 0.42822 Eigenvalues --- 0.43558 0.44828 0.45016 0.45426 0.45977 Eigenvalues --- 0.46524 0.46719 0.47118 0.47478 0.47660 Eigenvalues --- 0.49044 0.49321 0.49757 0.50396 0.52318 Eigenvalues --- 0.52710 0.53889 0.55227 0.57286 0.61036 Eigenvalues --- 0.63326 0.67147 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-2.03701390D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56733380D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-1.930434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641730 2.626065 2 9 0 -3.561113 -1.002408 1.756591 3 9 0 -6.955643 -0.902765 -1.472391 4 8 0 -0.769951 0.268968 -1.209473 5 7 0 -2.130630 1.985610 0.760088 6 7 0 1.554266 -1.071632 0.258284 7 7 0 -1.849568 2.695026 -0.354451 8 7 0 -3.718514 3.485778 0.630284 9 7 0 8.607281 0.942410 -1.740286 10 6 0 -1.496285 -0.218673 -0.105498 11 6 0 -0.874461 -1.586269 0.302041 12 6 0 -1.374069 0.792764 1.062299 13 6 0 -2.971536 -0.418614 -0.465979 14 6 0 -0.802681 -2.538950 -0.892617 15 6 0 0.487238 -1.411436 0.912904 16 6 0 -3.933904 -0.794984 0.471488 17 6 0 -3.418627 -0.215427 -1.772595 18 6 0 2.653130 -0.967861 1.079329 19 6 0 -5.274813 -0.964057 0.165420 20 6 0 -4.753951 -0.374360 -2.131865 21 6 0 -3.251906 2.459090 1.323216 22 6 0 2.408397 -1.239971 2.402975 23 6 0 -5.662014 -0.746225 -1.150367 24 6 0 3.939748 -0.572673 0.493812 25 6 0 -2.830427 3.583198 -0.386436 26 6 0 5.137018 -0.648834 1.222033 27 6 0 3.977548 -0.103130 -0.828228 28 6 0 6.339014 -0.258787 0.653345 29 6 0 5.174341 0.288092 -1.408406 30 6 0 6.362770 0.213437 -0.667803 31 6 0 7.599866 0.615069 -1.259184 32 1 0 -1.534427 -2.011542 1.065248 33 1 0 -0.322360 1.061080 1.186866 34 1 0 -1.753686 0.384199 1.997457 35 1 0 -0.131597 -2.137445 -1.653287 36 1 0 -1.793616 -2.675175 -1.333744 37 1 0 -0.427005 -3.514959 -0.574577 38 1 0 -0.980849 1.219575 -1.284079 39 1 0 -2.686646 0.069182 -2.520298 40 1 0 -5.989029 -1.252775 0.927815 41 1 0 -5.091579 -0.214694 -3.150126 42 1 0 -3.676786 2.036279 2.222541 43 1 0 3.091388 -1.215977 3.240746 44 1 0 -2.896524 4.326362 -1.168909 45 1 0 5.135841 -1.027269 2.239295 46 1 0 3.051015 -0.047994 -1.389678 47 1 0 7.261723 -0.321942 1.221136 48 1 0 5.196981 0.653257 -2.430227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549445 4.266676 6.301180 0.000000 5 N 4.998497 3.459415 6.050406 2.945756 0.000000 6 N 2.562240 5.330742 8.685752 3.058350 4.814249 7 N 5.872949 4.588781 6.345541 2.789694 1.350728 8 N 7.093357 4.630029 5.844618 4.735673 2.188317 9 N 9.346145 12.809382 15.674215 9.416356 11.074424 10 C 3.816983 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110419 6.371543 2.395308 3.813933 12 C 3.594276 2.913391 6.360302 2.408375 1.444506 13 C 4.996788 2.372390 4.137678 2.423330 2.826774 14 C 3.952539 4.121676 6.393135 2.825928 4.996651 15 C 1.749683 4.155509 7.832296 2.984756 4.291446 16 C 5.232140 1.354064 3.594606 3.737409 3.326678 17 C 6.231266 3.618673 3.615665 2.750860 3.594159 18 C 2.537153 6.251136 9.942034 4.299517 5.631099 19 C 6.550695 2.338817 2.347631 4.868724 4.352016 20 C 7.391092 4.115507 2.358297 4.139678 4.562308 21 C 5.881778 3.502198 5.730196 4.167883 1.341102 22 C 1.712961 6.009101 10.139892 5.042676 5.805706 23 C 7.502192 3.595807 1.342267 4.996638 4.856277 24 C 3.976362 7.618543 11.076302 5.078465 6.592815 25 C 7.018082 5.114123 6.190361 3.988367 2.087228 26 C 4.704354 8.721711 12.391806 6.453438 7.744185 27 C 4.966231 8.020062 10.981303 4.777295 6.647964 28 C 6.078596 9.989126 13.478923 7.367903 8.762625 29 C 6.285159 9.380338 12.188467 5.947650 7.806826 30 C 6.760332 10.287828 13.389301 7.153474 8.793026 31 C 8.185127 11.673842 14.635987 8.377117 10.031869 32 H 2.798067 2.367226 6.087576 3.310515 4.052876 33 H 3.247176 3.882279 7.411395 2.563244 2.075267 34 H 3.287743 2.290740 6.384080 3.356399 2.058564 35 H 4.398906 4.967611 6.937201 2.528891 5.178812 36 H 4.822863 3.933493 5.459596 3.119505 5.120608 37 H 3.893312 4.644340 7.088917 3.852117 5.911001 38 H 5.147882 4.565156 6.343339 0.976575 2.467270 39 H 6.424908 4.494973 4.501902 2.330644 3.839633 40 H 6.968560 2.577660 2.611099 5.841445 5.040090 41 H 8.343923 5.199874 2.600571 4.761988 5.375716 42 H 5.775806 3.076380 5.748165 4.832371 2.128834 43 H 2.450048 6.819391 11.102009 6.076138 6.608578 44 H 7.960978 6.115229 6.626636 4.581092 3.128378 45 H 4.437414 8.710375 12.648956 6.960790 8.004192 46 H 4.891121 7.384454 10.043439 3.838322 5.967117 47 H 6.783149 10.857418 14.481918 8.412183 9.682648 48 H 7.108838 9.847582 12.289219 6.102638 8.102293 6 7 8 9 10 6 N 0.000000 7 N 5.113633 0.000000 8 N 6.979297 2.255649 0.000000 9 N 7.602346 10.692889 12.806777 0.000000 10 C 3.188376 2.945578 4.382081 10.300616 0.000000 11 C 2.483038 4.439741 5.824263 10.023410 1.556622 12 C 3.563363 2.419066 3.596580 10.368424 1.549739 13 C 4.629673 3.311496 4.123596 11.727968 1.531759 14 C 3.005460 5.364708 6.864303 10.069051 2.546435 15 C 1.297128 4.891818 6.461496 8.860875 2.528674 16 C 5.499272 4.148109 4.289118 12.852696 2.570415 17 C 5.439414 3.597752 4.422971 12.081560 2.544528 18 C 1.375641 5.978859 7.786809 6.859393 4.379812 19 C 6.830558 5.038994 4.737003 14.141388 3.860864 20 C 6.781784 4.584297 4.858216 13.431669 3.839633 21 C 6.058000 2.199269 1.323619 12.342028 3.506257 22 C 2.314644 6.420114 7.938148 7.768884 4.752056 23 C 7.359679 5.197157 4.985756 14.380969 4.327050 24 C 2.448461 6.701760 8.668255 5.391895 5.480415 25 C 6.427179 1.323615 1.353480 11.816422 4.038945 26 C 3.734124 7.904371 9.791100 4.832195 6.778502 27 C 2.826801 6.481467 8.616083 4.833159 5.522548 28 C 4.869354 8.763192 10.732016 3.509612 7.872063 29 C 4.210897 7.499296 9.667695 3.510463 6.815544 30 C 5.062682 8.584810 10.678274 2.592191 7.890986 31 C 6.457318 9.717847 11.828643 1.163398 9.206850 32 H 3.327859 4.926118 5.931270 10.929368 2.141607 33 H 2.988721 2.716210 4.209846 9.397914 2.164734 34 H 4.010824 3.298573 3.917844 11.028688 2.202755 35 H 2.762642 5.290668 7.049915 9.266124 2.817750 36 H 4.039085 5.459048 6.746850 11.019566 2.762498 37 H 3.254065 6.374642 7.829179 10.141269 3.496985 38 H 3.749043 1.948290 4.036740 9.602978 1.929582 39 H 5.196856 3.505232 4.760677 11.354459 2.707597 40 H 7.575116 5.862123 5.262856 14.999662 4.724600 41 H 7.517902 5.176187 5.465373 13.819743 4.711254 42 H 6.393850 3.227005 2.153619 12.953720 3.906297 43 H 3.358371 7.254959 8.677315 7.739146 5.765302 44 H 7.140361 2.102550 2.149266 12.004796 4.873280 45 H 4.093171 8.329401 10.067577 5.636275 7.080747 46 H 2.450281 5.710654 7.899008 5.654725 4.728234 47 H 5.836454 9.726263 11.636729 3.489861 8.858518 48 H 4.844864 7.624402 9.842558 3.491386 7.138938 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485684 17 C 3.557542 3.637759 1.395858 3.607811 4.888571 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827531 20 C 4.737410 4.794629 2.440110 4.672656 6.149488 21 C 4.802079 2.524082 3.400147 5.990744 5.397270 22 C 3.912928 4.498497 6.152171 4.781139 2.437327 23 C 5.073049 5.064667 2.795423 5.185886 6.520192 24 C 4.923491 5.515818 6.979311 5.317806 3.577567 25 C 5.569846 3.465015 4.005088 6.469054 6.135271 26 C 6.153296 6.670680 8.285592 6.582120 4.722031 27 C 5.198000 5.746000 6.965667 5.365440 4.114057 28 C 7.343014 7.795169 9.378954 7.654603 5.969862 29 C 6.559487 7.017175 8.230608 6.631967 5.499619 30 C 7.520442 7.949059 9.357857 7.679183 6.297675 31 C 8.893680 9.271050 10.651395 8.982483 7.708058 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845380 1.092520 3.455361 4.185113 2.616074 34 H 2.744124 1.088832 2.862898 4.219211 3.069577 35 H 2.163089 4.183810 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704548 4.009213 1.093104 2.733725 38 H 3.224881 2.417081 2.704771 3.783054 3.728839 39 H 3.740338 3.883482 2.130571 3.605694 4.904351 40 H 5.163488 5.049770 3.426916 5.645035 6.478228 41 H 5.619854 5.707835 3.426486 5.375236 7.004542 42 H 4.966306 2.862691 3.708371 6.236779 5.562462 43 H 4.949855 5.359196 7.150849 5.830842 3.498378 44 H 6.419629 4.447749 4.797346 7.182828 6.978977 45 H 6.339493 6.861251 8.568461 6.881867 4.849371 46 H 4.542859 5.128395 6.104236 4.615506 3.705916 47 H 8.284972 8.708887 10.371851 8.626568 6.868453 48 H 7.024470 7.442841 8.469465 6.967809 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432136 4.094493 6.831759 4.141325 4.714038 22 C 6.644805 7.241498 1.373309 8.007153 8.521343 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876822 7.707783 1.467784 9.228714 9.083717 25 C 4.595886 4.086192 7.275301 5.192022 4.733786 26 C 9.103093 9.074949 2.508354 10.470054 10.447738 27 C 8.047297 7.457067 2.478027 9.345305 8.832446 28 C 10.288509 10.054782 3.777564 11.645448 11.437859 29 C 9.363075 8.615409 3.758024 10.640941 9.976633 30 C 10.408477 9.852929 4.267242 11.726640 11.228110 31 C 11.747822 11.061669 5.696008 13.049157 12.424063 32 H 2.755005 3.850921 4.315681 3.987155 4.823611 33 H 4.123104 4.469312 3.603015 5.447139 5.719568 34 H 2.910740 4.164718 4.700113 4.191956 5.160262 35 H 4.557895 3.809588 4.073061 5.580073 4.970278 36 H 3.372657 2.980539 5.339606 4.158624 3.833318 37 H 4.559699 4.612154 4.325546 5.527744 5.568749 38 H 3.982587 2.870652 4.855552 5.030648 4.182782 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846171 2.167109 8.856414 3.404110 1.084593 42 H 3.338914 4.593249 7.099270 3.973343 5.092378 43 H 7.563118 8.277378 2.219313 8.917086 9.545816 44 H 5.476792 4.611385 7.992624 5.951909 5.145299 45 H 9.243342 9.483315 2.740967 10.615398 10.832419 46 H 7.267120 6.483127 2.664670 8.519209 7.846964 47 H 11.230664 11.092505 4.655797 12.597285 12.474846 48 H 9.689706 8.684227 4.627762 10.909242 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711823 8.831850 0.000000 24 C 7.848528 2.536775 9.743063 0.000000 25 C 2.089060 7.647814 5.229281 7.992582 0.000000 26 C 8.946702 3.031409 11.056982 1.403410 9.163920 27 C 7.966096 3.767667 9.666359 1.403456 7.754528 28 C 9.991062 4.412899 12.145602 2.424965 9.996031 29 C 9.120122 4.950965 10.888663 2.425607 8.716562 30 C 10.072194 5.213361 12.072665 2.799706 9.795372 31 C 11.306200 6.618454 13.332007 4.228497 10.879452 32 H 4.796126 4.234466 4.852520 5.688891 5.923522 33 H 3.248886 3.772373 6.102533 4.616822 3.889312 34 H 2.646589 4.486124 5.144093 5.965882 4.132301 35 H 6.302700 4.869322 5.724853 4.861522 6.450918 36 H 5.962107 5.803429 4.326544 6.374318 6.414016 37 H 6.875387 4.699031 5.950020 5.372805 7.496377 38 H 3.673156 5.579492 5.078932 5.530401 3.132636 39 H 4.561115 7.204996 3.375561 7.307937 4.113678 40 H 4.628836 8.526021 2.163879 9.961502 5.923737 41 H 5.526690 9.388172 2.146381 9.745322 5.212943 42 H 1.080777 6.913453 4.802080 8.234485 3.148975 43 H 7.577626 1.081162 9.804315 2.946048 8.441352 44 H 3.134277 8.478480 5.777492 8.573203 1.081169 45 H 9.129523 2.740617 11.320886 2.164256 9.571431 46 H 7.305620 4.027156 8.744236 2.147713 6.984512 47 H 10.875705 5.078809 13.146369 3.409895 10.940105 48 H 9.419822 5.892398 11.023355 3.410798 8.786404 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.721001 4.889295 6.811799 6.127534 6.989225 34 H 7.010723 6.408512 8.228722 7.720537 8.544567 35 H 6.183990 4.658779 7.121707 5.839192 6.976719 36 H 7.659748 6.338555 8.713617 7.572248 8.678374 37 H 6.511592 5.577185 7.608513 6.821550 7.746655 38 H 6.870215 5.151995 7.714893 6.226515 7.437799 39 H 8.702317 6.877810 9.572989 7.942251 9.238208 40 H 11.146310 10.185186 12.371095 11.508824 12.540443 41 H 11.132315 9.362303 12.046858 10.424754 11.728057 42 H 9.267901 8.513113 10.394516 9.725348 10.605165 43 H 2.929412 4.310482 4.261212 5.311829 5.293572 44 H 9.747152 8.184701 10.470882 9.027948 10.144052 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303238 3.305284 0.000000 34 H 9.906965 2.580051 1.778741 0.000000 35 H 8.216274 3.061735 4.281755 4.724172 0.000000 36 H 9.953329 2.502549 4.741062 4.523082 1.775829 37 H 9.052982 2.485091 4.904464 4.855809 1.774381 38 H 8.602019 4.033101 2.562088 3.473271 3.482403 39 H 10.377897 4.302693 4.507413 4.623826 3.485569 40 H 13.889920 4.520851 6.126350 4.664971 6.461752 41 H 12.858342 5.800980 6.571342 6.164237 5.526203 42 H 11.887184 4.723757 3.643598 2.545259 6.708978 43 H 6.627855 5.173382 4.588801 5.251769 5.931972 44 H 11.133555 6.856806 4.778918 5.183879 7.047002 45 H 4.583454 6.843950 5.938078 7.036782 6.643085 46 H 4.598775 5.559538 4.387287 5.894458 3.816321 47 H 2.672886 8.958310 7.709232 9.076283 8.137539 48 H 2.673323 8.039363 6.611566 8.245517 6.065096 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120402 4.662390 2.400289 0.000000 40 H 4.973868 6.189570 6.007234 4.954067 0.000000 41 H 4.497751 6.267651 4.736809 2.502193 4.302630 42 H 6.196071 7.014357 4.497940 5.229185 4.223821 43 H 6.849707 5.676363 6.556605 8.259960 9.370431 44 H 7.089788 8.242456 3.651739 4.471452 6.714656 45 H 7.968662 6.712059 7.407859 9.222106 11.204176 46 H 5.511411 4.978037 4.227744 5.849170 9.409818 47 H 9.698674 8.516835 8.751708 10.635853 13.286645 48 H 7.819793 7.242008 6.308721 7.905747 11.833690 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431048 7.577737 0.000000 44 H 5.418918 4.165960 9.274572 0.000000 45 H 11.589057 9.329952 2.284360 10.236997 0.000000 46 H 8.332395 7.915531 4.775630 7.386268 4.298247 47 H 13.104332 11.234546 4.719090 11.424056 2.460388 48 H 10.350172 10.114580 6.331468 8.977051 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865650 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216058822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673185341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3341 1627. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1535 433. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000899 -0.000001481 -0.000001267 2 9 0.000000612 -0.000000936 0.000000697 3 9 -0.000000790 0.000000895 0.000002099 4 8 -0.000000484 0.000000722 0.000000196 5 7 0.000000017 -0.000000378 0.000001758 6 7 0.000000137 -0.000000226 -0.000000995 7 7 0.000000009 0.000000082 0.000002089 8 7 0.000000283 -0.000000197 0.000003079 9 7 -0.000000629 0.000000857 -0.000002705 10 6 -0.000000039 -0.000000032 0.000000790 11 6 0.000000183 -0.000000070 -0.000000558 12 6 0.000000557 -0.000000502 0.000000873 13 6 -0.000000141 0.000000348 0.000000775 14 6 -0.000000387 0.000000396 -0.000001049 15 6 0.000000300 -0.000000563 -0.000000964 16 6 0.000000310 -0.000000273 0.000001396 17 6 -0.000000708 0.000001082 0.000001165 18 6 0.000000444 -0.000000542 -0.000001465 19 6 -0.000000174 -0.000000012 0.000001321 20 6 -0.000000956 0.000001179 0.000001655 21 6 0.000000898 -0.000000774 0.000002820 22 6 0.000000994 -0.000001443 -0.000001628 23 6 -0.000000014 0.000000784 0.000001793 24 6 0.000000133 -0.000000412 -0.000001871 25 6 -0.000000142 0.000000230 0.000003501 26 6 0.000000479 -0.000000771 -0.000002360 27 6 -0.000000394 0.000000408 -0.000001436 28 6 0.000000204 -0.000000489 -0.000002569 29 6 -0.000000443 0.000000698 -0.000001662 30 6 -0.000000196 0.000000271 -0.000002272 31 6 -0.000000465 0.000000578 -0.000002554 32 1 0.000000373 -0.000000591 -0.000000494 33 1 0.000000450 -0.000000646 0.000000774 34 1 0.000000682 -0.000001187 0.000000867 35 1 -0.000000637 0.000000944 -0.000001121 36 1 -0.000000560 0.000000743 -0.000000823 37 1 -0.000000255 0.000000309 -0.000001815 38 1 -0.000000394 0.000000776 0.000001125 39 1 -0.000000896 0.000001435 0.000001125 40 1 0.000000401 -0.000000452 0.000001636 41 1 -0.000001182 0.000001826 0.000001876 42 1 0.000000739 -0.000001191 0.000002628 43 1 0.000001286 -0.000001853 -0.000001880 44 1 -0.000000365 0.000000632 0.000003578 45 1 0.000000805 -0.000001397 -0.000002464 46 1 -0.000000499 0.000000738 -0.000001159 47 1 0.000000468 -0.000000810 -0.000002923 48 1 -0.000000914 0.000001293 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003578 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000059 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 18 113 DE= 3.37D-11 DEPred=-1.93D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00293 0.00376 0.00378 0.00601 Eigenvalues --- 0.00731 0.01010 0.01234 0.01463 0.01520 Eigenvalues --- 0.01818 0.01907 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02165 0.02174 Eigenvalues --- 0.02184 0.02196 0.02211 0.02220 0.02225 Eigenvalues --- 0.02242 0.02249 0.02260 0.02272 0.02411 Eigenvalues --- 0.02466 0.02507 0.02535 0.02789 0.04038 Eigenvalues --- 0.04862 0.05109 0.05165 0.05567 0.05641 Eigenvalues --- 0.05687 0.05787 0.06090 0.06626 0.06953 Eigenvalues --- 0.07844 0.08032 0.08535 0.09183 0.12637 Eigenvalues --- 0.14078 0.15116 0.15472 0.15963 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16017 Eigenvalues --- 0.16056 0.16081 0.16217 0.16439 0.17174 Eigenvalues --- 0.17475 0.19847 0.20726 0.21574 0.22082 Eigenvalues --- 0.22565 0.22752 0.23151 0.23860 0.24030 Eigenvalues --- 0.24492 0.24688 0.24926 0.24984 0.25025 Eigenvalues --- 0.25199 0.25619 0.25885 0.26621 0.27449 Eigenvalues --- 0.28484 0.28737 0.29774 0.31498 0.32162 Eigenvalues --- 0.32750 0.33755 0.34196 0.34414 0.34449 Eigenvalues --- 0.34473 0.34604 0.34859 0.35282 0.35338 Eigenvalues --- 0.35364 0.35376 0.35461 0.35531 0.35554 Eigenvalues --- 0.35879 0.35923 0.36052 0.36057 0.36600 Eigenvalues --- 0.37197 0.41213 0.41867 0.42328 0.42802 Eigenvalues --- 0.43467 0.44695 0.45031 0.45435 0.45944 Eigenvalues --- 0.46522 0.46601 0.47070 0.47477 0.47673 Eigenvalues --- 0.49053 0.49309 0.49724 0.50298 0.52328 Eigenvalues --- 0.52692 0.53880 0.55210 0.57282 0.60988 Eigenvalues --- 0.63263 0.67205 1.26660 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.84324482D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.80805355D-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 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000331 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.052397D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641754 2.626066 2 9 0 -3.561105 -1.002397 1.756602 3 9 0 -6.955656 -0.902762 -1.472358 4 8 0 -0.769955 0.268933 -1.209496 5 7 0 -2.130609 1.985611 0.760050 6 7 0 1.554259 -1.071639 0.258288 7 7 0 -1.849544 2.695008 -0.354500 8 7 0 -3.718462 3.485812 0.630248 9 7 0 8.607261 0.942479 -1.740258 10 6 0 -1.496285 -0.218689 -0.105508 11 6 0 -0.874467 -1.586283 0.302046 12 6 0 -1.374058 0.792762 1.062275 13 6 0 -2.971539 -0.418626 -0.465978 14 6 0 -0.802691 -2.538978 -0.892601 15 6 0 0.487234 -1.411449 0.912908 16 6 0 -3.933903 -0.794982 0.471500 17 6 0 -3.418639 -0.215448 -1.772592 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964048 0.165442 20 6 0 -4.753965 -0.374378 -2.131852 21 6 0 -3.251866 2.459122 1.323187 22 6 0 2.408396 -1.239992 2.402976 23 6 0 -5.662024 -0.746227 -1.150345 24 6 0 3.939740 -0.572673 0.493817 25 6 0 -2.830384 3.583201 -0.386483 26 6 0 5.137021 -0.648906 1.222012 27 6 0 3.977525 -0.103042 -0.828192 28 6 0 6.339015 -0.258842 0.653330 29 6 0 5.174316 0.288198 -1.408364 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599849 0.615123 -1.259161 32 1 0 -1.534434 -2.011544 1.065259 33 1 0 -0.322347 1.061070 1.186839 34 1 0 -1.753679 0.384211 1.997438 35 1 0 -0.131604 -2.137484 -1.653275 36 1 0 -1.793626 -2.675203 -1.333727 37 1 0 -0.427020 -3.514986 -0.574551 38 1 0 -0.980843 1.219543 -1.284108 39 1 0 -2.686660 0.069149 -2.520302 40 1 0 -5.989028 -1.252756 0.927845 41 1 0 -5.091600 -0.214719 -3.150112 42 1 0 -3.676746 2.036332 2.222523 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896476 4.326356 -1.168965 45 1 0 5.135853 -1.027415 2.239246 46 1 0 3.050984 -0.047851 -1.389624 47 1 0 7.261733 -0.322054 1.221100 48 1 0 5.196945 0.653433 -2.430160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459426 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814228 7 N 5.872968 4.588791 6.345545 2.789690 1.350727 8 N 7.093375 4.630060 5.844652 4.735679 2.188316 9 N 9.346142 12.809360 15.674217 9.416345 11.074363 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594295 2.913394 6.360300 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231272 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942034 4.299522 5.631084 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881797 3.502227 5.730218 4.167888 1.341102 22 C 1.712962 6.009093 10.139892 5.042690 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618528 11.076302 5.078465 6.592786 25 C 7.018101 5.114145 6.190384 3.988369 2.087227 26 C 4.704354 8.721705 12.391808 6.453450 7.744193 27 C 4.966228 8.020035 10.981300 4.777272 6.647878 28 C 6.078595 9.989117 13.478926 7.367911 8.762618 29 C 6.285155 9.380311 12.188466 5.947628 7.806738 30 C 6.760330 10.287809 13.389302 7.153467 8.792977 31 C 8.185125 11.673821 14.635989 8.377108 10.031812 32 H 2.798064 2.367220 6.087574 3.310515 4.052879 33 H 3.247195 3.882278 7.411394 2.563251 2.075267 34 H 3.287763 2.290736 6.384070 3.356400 2.058563 35 H 4.398899 4.967612 6.937215 2.528889 5.178810 36 H 4.822856 3.933497 5.459608 3.119499 5.120610 37 H 3.893296 4.644337 7.088925 3.852117 5.911001 38 H 5.147898 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775825 3.076415 5.748188 4.832378 2.128835 43 H 2.450050 6.819384 11.102008 6.076153 6.608585 44 H 7.960996 6.115251 6.626663 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960812 8.004237 46 H 4.891117 7.384418 10.043434 3.838278 5.966990 47 H 6.783149 10.857415 14.481923 8.412198 9.682663 48 H 7.108834 9.847548 12.289216 6.102602 8.102172 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692822 12.806689 0.000000 10 C 3.188368 2.945576 4.382092 10.300600 0.000000 11 C 2.483039 4.439739 5.824274 10.023413 1.556622 12 C 3.563345 2.419066 3.596581 10.368381 1.549738 13 C 4.629669 3.311498 4.123619 11.727959 1.531760 14 C 3.005469 5.364706 6.864319 10.069075 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528675 16 C 5.499266 4.148115 4.289150 12.852682 2.570415 17 C 5.439416 3.597750 4.422992 12.081560 2.544528 18 C 1.375640 5.978845 7.786789 6.859392 4.379809 19 C 6.830554 5.039001 4.737039 14.141379 3.860864 20 C 6.781787 4.584297 4.858243 13.431673 3.839634 21 C 6.057980 2.199269 1.323620 12.341953 3.506267 22 C 2.314645 6.420121 7.938147 7.768880 4.752061 23 C 7.359679 5.197160 4.985789 14.380967 4.327050 24 C 2.448461 6.701730 8.668216 5.391894 5.480407 25 C 6.427158 1.323615 1.353479 11.816338 4.038952 26 C 3.734119 7.904381 9.791100 4.832196 6.778506 27 C 2.826807 6.481373 8.615981 4.833160 5.522522 28 C 4.869351 8.763187 10.731999 3.509612 7.872063 29 C 4.210902 7.499197 9.667583 3.510463 6.815518 30 C 5.062683 8.584756 10.678204 2.592191 7.890972 31 C 6.457319 9.717786 11.828562 1.163398 9.206835 32 H 3.327859 4.926119 5.931285 10.929371 2.141607 33 H 2.988696 2.716212 4.209841 9.397865 2.164734 34 H 4.010810 3.298573 3.917844 11.028650 2.202753 35 H 2.762650 5.290664 7.049928 9.266149 2.817750 36 H 4.039092 5.459046 6.746873 11.019589 2.762498 37 H 3.254079 6.374639 7.829195 10.141307 3.496985 38 H 3.749032 1.948284 4.036742 9.602946 1.929582 39 H 5.196860 3.505225 4.760690 11.354463 2.707596 40 H 7.575110 5.862131 5.262895 14.999649 4.724600 41 H 7.517908 5.176185 5.465396 13.819753 4.711254 42 H 6.393834 3.227006 2.153619 12.953647 3.906309 43 H 3.358371 7.254968 8.677314 7.739136 5.765309 44 H 7.140339 2.102550 2.149265 12.004706 4.873285 45 H 4.093161 8.329449 10.067620 5.636277 7.080760 46 H 2.450294 5.710511 7.898864 5.654725 4.728192 47 H 5.836449 9.726281 11.636736 3.489861 8.858524 48 H 4.844872 7.624264 9.842405 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395261 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802089 2.524083 3.400166 5.990758 5.397270 22 C 3.912928 4.498502 6.152174 4.781137 2.437328 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515796 6.979307 5.317815 3.577567 25 C 5.569851 3.465016 4.005104 6.469062 6.135270 26 C 6.153291 6.670687 8.285595 6.582107 4.722027 27 C 5.198006 5.745935 6.965651 5.365482 4.114061 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559493 7.017110 8.230592 6.632009 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271010 10.651386 8.982505 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728840 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004546 42 H 4.966320 2.862693 3.708391 6.236798 5.562465 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419634 4.447750 4.797362 7.182836 6.978975 45 H 6.339481 6.861286 8.568469 6.881830 4.849362 46 H 4.542872 5.128297 6.104210 4.615577 3.705923 47 H 8.284967 8.708899 10.371857 8.626552 6.868450 48 H 7.024480 7.442754 8.469442 6.967869 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432162 4.094507 6.831740 4.141352 4.714055 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083720 25 C 4.595908 4.086206 7.275283 5.192046 4.733804 26 C 9.103091 9.074957 2.508353 10.470053 10.447745 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054789 3.777563 11.645446 11.437866 29 C 9.363056 8.615404 3.758024 10.640928 9.976633 30 C 10.408465 9.852931 4.267242 11.726632 11.228114 31 C 11.747809 11.061669 5.696007 13.049149 12.424067 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.602998 5.447137 5.719568 34 H 2.910731 4.164709 4.700103 4.191946 5.160252 35 H 4.557901 3.809600 4.073064 5.580082 4.970292 36 H 3.372664 2.980547 5.339610 4.158634 3.833328 37 H 4.559701 4.612161 4.325553 5.527748 5.568758 38 H 3.982591 2.870656 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338944 4.593264 7.099253 3.973372 5.092396 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476813 4.611400 7.992606 5.951935 5.145320 45 H 9.243345 9.483325 2.740964 10.615399 10.832426 46 H 7.267093 6.483114 2.664671 8.519190 7.846958 47 H 11.230664 11.092515 4.655797 12.597286 12.474855 48 H 9.689681 8.684217 4.627762 10.909224 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711845 8.831850 0.000000 24 C 7.848492 2.536773 9.743062 0.000000 25 C 2.089060 7.647816 5.229303 7.992546 0.000000 26 C 8.946703 3.031411 11.056985 1.403410 9.163925 27 C 7.966004 3.767661 9.666353 1.403456 7.754426 28 C 9.991048 4.412899 12.145605 2.424964 9.996018 29 C 9.120023 4.950959 10.888658 2.425606 8.716450 30 C 10.072134 5.213357 12.072664 2.799705 9.795307 31 C 11.306130 6.618450 13.332006 4.228497 10.879376 32 H 4.796140 4.234464 4.852517 5.688891 5.923530 33 H 3.248880 3.772378 6.102532 4.616794 3.889310 34 H 2.646589 4.486131 5.144082 5.965863 4.132300 35 H 6.302710 4.869319 5.724865 4.861531 6.450924 36 H 5.962126 5.803428 4.326555 6.374327 6.414028 37 H 6.875400 4.699026 5.950028 5.372822 7.496385 38 H 3.673158 5.579502 5.078937 5.530388 3.132637 39 H 4.561123 7.205007 3.375561 7.307943 4.113685 40 H 4.628865 8.526013 2.163880 9.961492 5.923763 41 H 5.526703 9.388179 2.146381 9.745329 5.212958 42 H 1.080777 6.913452 4.802103 8.234451 3.148975 43 H 7.577626 1.081162 9.804315 2.946044 8.441355 44 H 3.134276 8.478482 5.777517 8.573166 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571477 46 H 7.305490 4.027149 8.744226 2.147713 6.984363 47 H 10.875712 5.078811 13.146374 3.409895 10.940117 48 H 9.419689 5.892391 11.023347 3.410798 8.786249 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721010 4.889214 6.811794 6.127456 6.989182 34 H 7.010732 6.408456 8.228720 7.720480 8.544536 35 H 6.183976 4.658827 7.121702 5.839239 6.976740 36 H 7.659736 6.338594 8.713613 7.572287 8.678392 37 H 6.511574 5.577250 7.608508 6.821614 7.746686 38 H 6.870225 5.151942 7.714895 6.226461 7.437774 39 H 8.702328 6.877809 9.573000 7.942250 9.238213 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132325 9.362308 12.046869 10.424760 11.728067 42 H 9.267902 8.513028 10.394501 9.725256 10.605107 43 H 2.929416 4.310470 4.261211 5.311816 5.293564 44 H 9.747157 8.184594 10.470869 9.027830 10.143982 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303191 3.305283 0.000000 34 H 9.906929 2.580052 1.778741 0.000000 35 H 8.216298 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053017 2.485091 4.904461 4.855809 1.774381 38 H 8.601989 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302692 4.507414 4.623818 3.485581 40 H 13.889908 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800979 6.571343 6.164227 5.526219 42 H 11.887117 4.723776 3.643593 2.545261 6.708992 43 H 6.627846 5.173382 4.588808 5.251778 5.931969 44 H 11.133473 6.856814 4.778917 5.183879 7.047007 45 H 4.583455 6.843937 5.938121 7.036818 6.643048 46 H 4.598775 5.559550 4.387167 5.894375 3.816405 47 H 2.672886 8.958304 7.709246 9.076297 8.137521 48 H 2.673323 8.039373 6.611463 8.245440 6.065163 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662397 2.400291 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267661 4.736813 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229194 4.223853 43 H 6.849705 5.676357 6.556616 8.259971 9.370424 44 H 7.089799 8.242462 3.651739 4.471459 6.714684 45 H 7.968628 6.712005 7.407889 9.222118 11.204174 46 H 5.511474 4.978140 4.227653 5.849161 9.409797 47 H 9.698658 8.516812 8.751722 10.635866 13.286642 48 H 7.819851 7.242098 6.308643 7.905741 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994517 0.000000 43 H 10.431055 7.577736 0.000000 44 H 5.418937 4.165960 9.274575 0.000000 45 H 11.589066 9.329990 2.284379 10.237044 0.000000 46 H 8.332397 7.915414 4.775615 7.386113 4.298246 47 H 13.104344 11.234551 4.719095 11.424068 2.460390 48 H 10.350177 10.114458 6.331452 8.976884 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214996069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672123465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2641. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2641. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 2619 2158. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001027 -0.000001526 -0.000001199 2 9 0.000000672 -0.000000955 0.000000860 3 9 -0.000000520 0.000000916 0.000002172 4 8 -0.000000396 0.000000648 0.000000549 5 7 0.000000323 -0.000000350 0.000002141 6 7 0.000000070 -0.000000154 -0.000001261 7 7 -0.000000006 0.000000312 0.000002275 8 7 0.000000316 -0.000000443 0.000003622 9 7 -0.000000686 0.000000812 -0.000002695 10 6 -0.000000089 0.000000034 0.000000390 11 6 0.000000055 -0.000000160 -0.000000594 12 6 0.000000393 -0.000000650 0.000001034 13 6 -0.000000215 0.000000286 0.000000884 14 6 -0.000000359 0.000000534 -0.000001117 15 6 0.000000385 -0.000000509 -0.000000855 16 6 0.000000119 -0.000000202 0.000000932 17 6 -0.000000585 0.000001011 0.000001292 18 6 0.000000318 -0.000000733 -0.000001596 19 6 0.000000157 -0.000000040 0.000001566 20 6 -0.000000771 0.000001281 0.000001599 21 6 0.000000433 -0.000000748 0.000002552 22 6 0.000000851 -0.000001386 -0.000001478 23 6 -0.000000543 0.000000694 0.000001760 24 6 0.000000266 -0.000000319 -0.000001755 25 6 -0.000000089 0.000000241 0.000002881 26 6 0.000000504 -0.000000753 -0.000002249 27 6 -0.000000280 0.000000378 -0.000001629 28 6 0.000000221 -0.000000462 -0.000002519 29 6 -0.000000485 0.000000690 -0.000001793 30 6 -0.000000245 0.000000286 -0.000002302 31 6 -0.000000443 0.000000578 -0.000002499 32 1 0.000000396 -0.000000598 -0.000000517 33 1 0.000000488 -0.000000682 0.000000727 34 1 0.000000804 -0.000001080 0.000000910 35 1 -0.000000658 0.000000906 -0.000001116 36 1 -0.000000516 0.000000770 -0.000000780 37 1 -0.000000261 0.000000319 -0.000001780 38 1 -0.000000484 0.000000714 0.000001067 39 1 -0.000000971 0.000001441 0.000001073 40 1 0.000000325 -0.000000448 0.000001577 41 1 -0.000001194 0.000001836 0.000001812 42 1 0.000000958 -0.000001171 0.000002501 43 1 0.000001198 -0.000001890 -0.000001812 44 1 -0.000000374 0.000000729 0.000003527 45 1 0.000000860 -0.000001316 -0.000002515 46 1 -0.000000534 0.000000705 -0.000001166 47 1 0.000000472 -0.000000800 -0.000002893 48 1 -0.000000907 0.000001255 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003622 RMS 0.000001209 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 0.000000041 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 18 114 DE= -4.00D-11 DEPred=-3.05D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00160 0.00247 0.00362 0.00407 0.00605 Eigenvalues --- 0.00731 0.01019 0.01323 0.01472 0.01520 Eigenvalues --- 0.01815 0.01908 0.01936 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02162 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02219 0.02225 Eigenvalues --- 0.02242 0.02248 0.02259 0.02272 0.02412 Eigenvalues --- 0.02484 0.02507 0.02545 0.02789 0.04044 Eigenvalues --- 0.04864 0.05137 0.05177 0.05579 0.05641 Eigenvalues --- 0.05687 0.05791 0.06122 0.06644 0.06956 Eigenvalues --- 0.07855 0.08052 0.08540 0.09190 0.12645 Eigenvalues --- 0.14214 0.15172 0.15584 0.15962 0.15997 Eigenvalues --- 0.16000 0.16004 0.16006 0.16008 0.16016 Eigenvalues --- 0.16056 0.16083 0.16232 0.16444 0.17188 Eigenvalues --- 0.17514 0.19878 0.20735 0.21862 0.22090 Eigenvalues --- 0.22615 0.22760 0.23189 0.23917 0.24029 Eigenvalues --- 0.24513 0.24685 0.24927 0.24988 0.25029 Eigenvalues --- 0.25206 0.25624 0.25888 0.26652 0.27468 Eigenvalues --- 0.28489 0.28800 0.29785 0.31500 0.32236 Eigenvalues --- 0.32771 0.33815 0.34202 0.34420 0.34451 Eigenvalues --- 0.34469 0.34604 0.34862 0.35280 0.35340 Eigenvalues --- 0.35359 0.35388 0.35461 0.35530 0.35556 Eigenvalues --- 0.35873 0.35918 0.36048 0.36060 0.36585 Eigenvalues --- 0.37222 0.41263 0.41861 0.42338 0.42825 Eigenvalues --- 0.43631 0.44855 0.45000 0.45419 0.45984 Eigenvalues --- 0.46526 0.46781 0.47168 0.47480 0.47654 Eigenvalues --- 0.49051 0.49354 0.49760 0.50541 0.52332 Eigenvalues --- 0.52732 0.53884 0.55238 0.57291 0.61063 Eigenvalues --- 0.63365 0.67288 1.26765 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.69098501D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53791 0.46209 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 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-0.00000 0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 -0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 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=-1.963216D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626065 2 9 0 -3.561109 -1.002404 1.756597 3 9 0 -6.955651 -0.902762 -1.472373 4 8 0 -0.769953 0.268948 -1.209486 5 7 0 -2.130618 1.985610 0.760067 6 7 0 1.554262 -1.071636 0.258287 7 7 0 -1.849553 2.695016 -0.354478 8 7 0 -3.718483 3.485798 0.630264 9 7 0 8.607269 0.942450 -1.740270 10 6 0 -1.496285 -0.218682 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374063 0.792762 1.062286 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802686 -2.538966 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794984 0.471495 17 6 0 -3.418634 -0.215438 -1.772593 18 6 0 2.653127 -0.967867 1.079331 19 6 0 -5.274815 -0.964052 0.165432 20 6 0 -4.753959 -0.374369 -2.131857 21 6 0 -3.251883 2.459108 1.323200 22 6 0 2.408397 -1.239985 2.402976 23 6 0 -5.662020 -0.746225 -1.150355 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830402 3.583200 -0.386462 26 6 0 5.137019 -0.648871 1.222022 27 6 0 3.977535 -0.103083 -0.828209 28 6 0 6.339014 -0.258814 0.653338 29 6 0 5.174327 0.288149 -1.408383 30 6 0 6.362762 0.213457 -0.667793 31 6 0 7.599856 0.615100 -1.259171 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061074 1.186852 34 1 0 -1.753683 0.384205 1.997446 35 1 0 -0.131601 -2.137467 -1.653281 36 1 0 -1.793622 -2.675191 -1.333735 37 1 0 -0.427013 -3.514975 -0.574563 38 1 0 -0.980845 1.219557 -1.284095 39 1 0 -2.686654 0.069165 -2.520300 40 1 0 -5.989028 -1.252765 0.927831 41 1 0 -5.091591 -0.214706 -3.150117 42 1 0 -3.676763 2.036309 2.222531 43 1 0 3.091390 -1.215991 3.240744 44 1 0 -2.896495 4.326359 -1.168940 45 1 0 5.135847 -1.027345 2.239270 46 1 0 3.050998 -0.047919 -1.389649 47 1 0 7.261728 -0.321999 1.221118 48 1 0 5.196961 0.653351 -2.430191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330736 8.685753 3.058348 4.814237 7 N 5.872961 4.588788 6.345544 2.789692 1.350728 8 N 7.093369 4.630049 5.844638 4.735677 2.188316 9 N 9.346144 12.809370 15.674216 9.416349 11.074389 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594288 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251129 9.942034 4.299520 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881790 3.502217 5.730209 4.167886 1.341102 22 C 1.712962 6.009097 10.139893 5.042684 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618535 11.076302 5.078464 6.592798 25 C 7.018094 5.114137 6.190374 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453444 7.744187 27 C 4.966229 8.020047 10.981302 4.777282 6.647917 28 C 6.078595 9.989121 13.478925 7.367907 8.762619 29 C 6.285157 9.380323 12.188466 5.947637 7.806777 30 C 6.760331 10.287817 13.389302 7.153470 8.792998 31 C 8.185126 11.673830 14.635988 8.377111 10.031836 32 H 2.798065 2.367222 6.087575 3.310515 4.052877 33 H 3.247188 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384073 3.356400 2.058564 35 H 4.398902 4.967611 6.937210 2.528889 5.178811 36 H 4.822858 3.933494 5.459603 3.119502 5.120609 37 H 3.893302 4.644337 7.088923 3.852117 5.911001 38 H 5.147891 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775819 3.076402 5.748178 4.832375 2.128835 43 H 2.450049 6.819388 11.102009 6.076147 6.608584 44 H 7.960990 6.115243 6.626652 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960802 8.004215 46 H 4.891119 7.384434 10.043437 3.838298 5.967048 47 H 6.783149 10.857416 14.481920 8.412190 9.682654 48 H 7.108836 9.847563 12.289217 6.102618 8.102226 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692850 12.806725 0.000000 10 C 3.188371 2.945577 4.382087 10.300607 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563352 2.419066 3.596580 10.368399 1.549739 13 C 4.629671 3.311497 4.123610 11.727962 1.531760 14 C 3.005465 5.364707 6.864313 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499268 4.148113 4.289138 12.852688 2.570415 17 C 5.439415 3.597750 4.422983 12.081560 2.544528 18 C 1.375641 5.978851 7.786798 6.859393 4.379810 19 C 6.830555 5.038998 4.737025 14.141383 3.860864 20 C 6.781786 4.584296 4.858231 13.431670 3.839634 21 C 6.057988 2.199269 1.323619 12.341985 3.506263 22 C 2.314645 6.420119 7.938148 7.768882 4.752059 23 C 7.359679 5.197159 4.985775 14.380967 4.327050 24 C 2.448461 6.701742 8.668232 5.391895 5.480411 25 C 6.427166 1.323615 1.353480 11.816373 4.038949 26 C 3.734122 7.904374 9.791097 4.832196 6.778504 27 C 2.826804 6.481415 8.616026 4.833160 5.522534 28 C 4.869353 8.763186 10.732004 3.509612 7.872062 29 C 4.210899 7.499241 9.667632 3.510463 6.815529 30 C 5.062683 8.584778 10.678233 2.592191 7.890978 31 C 6.457319 9.717811 11.828595 1.163398 9.206841 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988707 2.716211 4.209843 9.397886 2.164734 34 H 4.010816 3.298573 3.917844 11.028667 2.202753 35 H 2.762647 5.290665 7.049923 9.266138 2.817750 36 H 4.039090 5.459047 6.746863 11.019579 2.762498 37 H 3.254073 6.374640 7.829189 10.141290 3.496985 38 H 3.749036 1.948286 4.036741 9.602959 1.929582 39 H 5.196859 3.505227 4.760683 11.354461 2.707596 40 H 7.575112 5.862128 5.262880 14.999654 4.724600 41 H 7.517906 5.176185 5.465385 13.819748 4.711254 42 H 6.393841 3.227006 2.153618 12.953678 3.906305 43 H 3.358371 7.254965 8.677315 7.739141 5.765307 44 H 7.140348 2.102550 2.149266 12.004743 4.873283 45 H 4.093166 8.329425 10.067598 5.636276 7.080754 46 H 2.450287 5.710576 7.898929 5.654725 4.728211 47 H 5.836451 9.726270 11.636729 3.489861 8.858521 48 H 4.844868 7.624325 9.842473 3.491385 7.138918 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737412 4.794626 2.440110 4.672663 6.149490 21 C 4.802085 2.524083 3.400158 5.990752 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515805 6.979308 5.317811 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582114 4.722029 27 C 5.198003 5.745965 6.965658 5.365463 4.114059 28 C 7.343012 7.795165 9.378954 7.654601 5.969861 29 C 6.559490 7.017139 8.230599 6.631990 5.499620 30 C 7.520443 7.949039 9.357852 7.679194 6.297676 31 C 8.893681 9.271027 10.651390 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619856 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562464 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339486 6.861268 8.568465 6.881848 4.849367 46 H 4.542865 5.128342 6.104222 4.615544 3.705920 47 H 8.284969 8.708892 10.371854 8.626561 6.868451 48 H 7.024475 7.442794 8.469452 6.967842 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094501 6.831748 4.141341 4.714047 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707784 1.467784 9.228711 9.083719 25 C 4.595900 4.086199 7.275290 5.192037 4.733796 26 C 9.103092 9.074953 2.508353 10.470053 10.447742 27 C 8.047286 7.457064 2.478027 9.345297 8.832445 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363064 8.615406 3.758024 10.640934 9.976633 30 C 10.408470 9.852930 4.267242 11.726636 11.228112 31 C 11.747815 11.061669 5.696008 13.049152 12.424064 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910734 4.164712 4.700108 4.191949 5.160255 35 H 4.557898 3.809595 4.073063 5.580078 4.970286 36 H 3.372660 2.980545 5.339608 4.158630 3.833325 37 H 4.559700 4.612159 4.325550 5.527746 5.568755 38 H 3.982590 2.870654 4.855550 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593257 7.099261 3.973361 5.092388 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476805 4.611393 7.992614 5.951925 5.145311 45 H 9.243343 9.483321 2.740966 10.615399 10.832423 46 H 7.267105 6.483120 2.664670 8.519199 7.846961 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689692 8.684221 4.627762 10.909232 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848507 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229294 7.992561 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163920 27 C 7.966045 3.767664 9.666355 1.403456 7.754471 28 C 9.991052 4.412899 12.145603 2.424964 9.996021 29 C 9.120067 4.950961 10.888660 2.425607 8.716499 30 C 10.072159 5.213359 12.072664 2.799705 9.795334 31 C 11.306159 6.618452 13.332006 4.228497 10.879407 32 H 4.796134 4.234465 4.852519 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616806 3.889311 34 H 2.646589 4.486130 5.144085 5.965872 4.132300 35 H 6.302706 4.869320 5.724860 4.861527 6.450921 36 H 5.962118 5.803428 4.326551 6.374323 6.414023 37 H 6.875395 4.699028 5.950025 5.372814 7.496382 38 H 3.673157 5.579498 5.078935 5.530393 3.132636 39 H 4.561119 7.205003 3.375561 7.307941 4.113681 40 H 4.628854 8.526017 2.163879 9.961496 5.923753 41 H 5.526697 9.388176 2.146381 9.745326 5.212951 42 H 1.080777 6.913454 4.802093 8.234466 3.148975 43 H 7.577628 1.081162 9.804316 2.946046 8.441355 44 H 3.134277 8.478482 5.777506 8.573181 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571453 46 H 7.305549 4.027153 8.744231 2.147713 6.984431 47 H 10.875706 5.078810 13.146372 3.409895 10.940108 48 H 9.419748 5.892394 11.023350 3.410798 8.786318 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810998 6.132633 8.076686 7.510985 8.385686 33 H 5.721004 4.889251 6.811795 6.127491 6.989200 34 H 7.010728 6.408482 8.228721 7.720506 8.544550 35 H 6.183983 4.658805 7.121705 5.839218 6.976731 36 H 7.659742 6.338576 8.713615 7.572269 8.678384 37 H 6.511584 5.577220 7.608511 6.821585 7.746672 38 H 6.870219 5.151965 7.714892 6.226484 7.437784 39 H 8.702323 6.877810 9.572995 7.942250 9.238210 40 H 11.146307 10.185177 12.371092 11.508814 12.540436 41 H 11.132321 9.362306 12.046865 10.424757 11.728063 42 H 9.267900 8.513066 10.394506 9.725297 10.605132 43 H 2.929414 4.310476 4.261211 5.311822 5.293568 44 H 9.747152 8.184641 10.470871 9.027881 10.144011 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303211 3.305283 0.000000 34 H 9.906945 2.580051 1.778741 0.000000 35 H 8.216288 3.061735 4.281752 4.724170 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485091 4.904463 4.855809 1.774381 38 H 8.602001 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485577 40 H 13.889913 4.520848 6.126349 4.664965 6.461756 41 H 12.858347 5.800980 6.571343 6.164230 5.526213 42 H 11.887145 4.723769 3.643595 2.545260 6.708987 43 H 6.627851 5.173382 4.588806 5.251776 5.931970 44 H 11.133507 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843944 5.938099 7.036802 6.643066 46 H 4.598774 5.559544 4.387223 5.894413 3.816366 47 H 2.672886 8.958307 7.709238 9.076290 8.137530 48 H 2.673323 8.039368 6.611510 8.245475 6.065132 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662395 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736811 2.502194 4.302630 42 H 6.196086 7.014368 4.497942 5.229189 4.223841 43 H 6.849705 5.676359 6.556612 8.259967 9.370427 44 H 7.089795 8.242460 3.651739 4.471455 6.714673 45 H 7.968644 6.712031 7.407873 9.222113 11.204175 46 H 5.511445 4.978092 4.227694 5.849166 9.409806 47 H 9.698667 8.516824 8.751714 10.635860 13.286643 48 H 7.819824 7.242056 6.308677 7.905743 11.833678 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431053 7.577738 0.000000 44 H 5.418928 4.165960 9.274575 0.000000 45 H 11.589062 9.329971 2.284369 10.237020 0.000000 46 H 8.332396 7.915468 4.775623 7.386183 4.298246 47 H 13.104339 11.234546 4.719092 11.424058 2.460389 48 H 10.350175 10.114513 6.331460 8.976958 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214955737 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672082825 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3371 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2767. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3356 2485. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000963 -0.000001504 -0.000001200 2 9 0.000000657 -0.000000943 0.000000782 3 9 -0.000000565 0.000000915 0.000002160 4 8 -0.000000459 0.000000685 0.000000441 5 7 0.000000420 -0.000000428 0.000001854 6 7 0.000000146 -0.000000175 -0.000001141 7 7 -0.000000136 0.000000211 0.000002277 8 7 0.000000300 -0.000000216 0.000003297 9 7 -0.000000607 0.000000851 -0.000002724 10 6 -0.000000007 0.000000070 0.000000507 11 6 0.000000120 -0.000000156 -0.000000512 12 6 0.000000406 -0.000000562 0.000000986 13 6 -0.000000143 0.000000292 0.000000915 14 6 -0.000000363 0.000000487 -0.000001097 15 6 0.000000287 -0.000000555 -0.000000938 16 6 0.000000180 -0.000000243 0.000001167 17 6 -0.000000704 0.000001040 0.000001155 18 6 0.000000443 -0.000000655 -0.000001510 19 6 0.000000036 -0.000000026 0.000001465 20 6 -0.000000829 0.000001243 0.000001635 21 6 0.000000559 -0.000000744 0.000002679 22 6 0.000000929 -0.000001383 -0.000001642 23 6 -0.000000406 0.000000727 0.000001724 24 6 0.000000139 -0.000000357 -0.000001805 25 6 -0.000000084 0.000000200 0.000003164 26 6 0.000000435 -0.000000784 -0.000002303 27 6 -0.000000311 0.000000386 -0.000001499 28 6 0.000000270 -0.000000492 -0.000002488 29 6 -0.000000573 0.000000705 -0.000001785 30 6 -0.000000244 0.000000265 -0.000002261 31 6 -0.000000442 0.000000584 -0.000002524 32 1 0.000000381 -0.000000590 -0.000000527 33 1 0.000000467 -0.000000680 0.000000744 34 1 0.000000769 -0.000001123 0.000000911 35 1 -0.000000644 0.000000920 -0.000001131 36 1 -0.000000544 0.000000761 -0.000000800 37 1 -0.000000259 0.000000314 -0.000001786 38 1 -0.000000448 0.000000723 0.000001088 39 1 -0.000000932 0.000001440 0.000001087 40 1 0.000000346 -0.000000448 0.000001600 41 1 -0.000001183 0.000001828 0.000001849 42 1 0.000000855 -0.000001224 0.000002613 43 1 0.000001221 -0.000001878 -0.000001835 44 1 -0.000000368 0.000000672 0.000003567 45 1 0.000000848 -0.000001358 -0.000002503 46 1 -0.000000505 0.000000730 -0.000001155 47 1 0.000000475 -0.000000812 -0.000002918 48 1 -0.000000896 0.000001286 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001209 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 0.000000019 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 18 115 DE= 2.27D-12 DEPred=-1.96D-11 R=-1.16D-01 Trust test=-1.16D-01 RLast= 7.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00196 0.00292 0.00374 0.00388 0.00594 Eigenvalues --- 0.00732 0.01010 0.01290 0.01458 0.01519 Eigenvalues --- 0.01818 0.01906 0.01937 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02473 0.02507 0.02524 0.02787 0.04038 Eigenvalues --- 0.04863 0.05120 0.05137 0.05512 0.05641 Eigenvalues --- 0.05687 0.05787 0.06109 0.06615 0.06966 Eigenvalues --- 0.07841 0.08053 0.08533 0.09189 0.12630 Eigenvalues --- 0.14092 0.15135 0.15584 0.15961 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16008 0.16018 Eigenvalues --- 0.16056 0.16077 0.16230 0.16444 0.17188 Eigenvalues --- 0.17483 0.19853 0.20759 0.21710 0.22079 Eigenvalues --- 0.22582 0.22745 0.23168 0.23906 0.24003 Eigenvalues --- 0.24502 0.24680 0.24923 0.24984 0.25019 Eigenvalues --- 0.25201 0.25607 0.25880 0.26622 0.27460 Eigenvalues --- 0.28477 0.28764 0.29747 0.31497 0.32184 Eigenvalues --- 0.32767 0.33656 0.34200 0.34417 0.34450 Eigenvalues --- 0.34477 0.34597 0.34860 0.35288 0.35337 Eigenvalues --- 0.35362 0.35378 0.35458 0.35531 0.35552 Eigenvalues --- 0.35878 0.35918 0.36054 0.36064 0.36609 Eigenvalues --- 0.37111 0.41152 0.41871 0.42326 0.42822 Eigenvalues --- 0.43582 0.44756 0.44965 0.45426 0.45917 Eigenvalues --- 0.46515 0.46701 0.47013 0.47479 0.47677 Eigenvalues --- 0.49049 0.49344 0.49648 0.50497 0.52300 Eigenvalues --- 0.52702 0.53889 0.55163 0.57289 0.60935 Eigenvalues --- 0.63269 0.66973 1.26631 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-5.31013871D-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= 1.95749667D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 -0.00000 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0.00316 -0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00002 0.00002 -2.96453 D90 0.17930 0.00000 0.00000 0.00002 0.00002 0.17932 D91 0.19231 0.00000 0.00000 0.00002 0.00002 0.19234 D92 -2.94702 0.00000 0.00000 0.00002 0.00002 -2.94700 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.982077D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626066 2 9 0 -3.561106 -1.002399 1.756601 3 9 0 -6.955655 -0.902760 -1.472362 4 8 0 -0.769954 0.268938 -1.209493 5 7 0 -2.130611 1.985611 0.760056 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849546 2.695011 -0.354493 8 7 0 -3.718470 3.485805 0.630250 9 7 0 8.607263 0.942471 -1.740261 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374059 0.792763 1.062278 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802689 -2.538974 -0.892603 15 6 0 0.487234 -1.411448 0.912907 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418637 -0.215444 -1.772592 18 6 0 2.653126 -0.967871 1.079331 19 6 0 -5.274816 -0.964049 0.165440 20 6 0 -4.753964 -0.374374 -2.131852 21 6 0 -3.251872 2.459116 1.323190 22 6 0 2.408396 -1.239991 2.402976 23 6 0 -5.662023 -0.746225 -1.150347 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830391 3.583199 -0.386478 26 6 0 5.137020 -0.648896 1.222015 27 6 0 3.977528 -0.103054 -0.828197 28 6 0 6.339014 -0.258834 0.653333 29 6 0 5.174319 0.288184 -1.408370 30 6 0 6.362758 0.213467 -0.667788 31 6 0 7.599851 0.615116 -1.259164 32 1 0 -1.534433 -2.011544 1.065257 33 1 0 -0.322348 1.061072 1.186843 34 1 0 -1.753680 0.384210 1.997440 35 1 0 -0.131603 -2.137479 -1.653277 36 1 0 -1.793625 -2.675198 -1.333730 37 1 0 -0.427018 -3.514982 -0.574554 38 1 0 -0.980844 1.219547 -1.284104 39 1 0 -2.686659 0.069155 -2.520301 40 1 0 -5.989028 -1.252758 0.927842 41 1 0 -5.091597 -0.214714 -3.150113 42 1 0 -3.676753 2.036323 2.222524 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896484 4.326355 -1.168960 45 1 0 5.135851 -1.027394 2.239254 46 1 0 3.050989 -0.047872 -1.389631 47 1 0 7.261731 -0.322038 1.221106 48 1 0 5.196950 0.653408 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998516 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814230 7 N 5.872967 4.588790 6.345544 2.789690 1.350728 8 N 7.093375 4.630054 5.844642 4.735677 2.188316 9 N 9.346143 12.809363 15.674217 9.416346 11.074370 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594294 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750860 3.594156 18 C 2.537152 6.251125 9.942034 4.299522 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881796 3.502222 5.730212 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076302 5.078465 6.592790 25 C 7.018100 5.114141 6.190377 3.988367 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744191 27 C 4.966228 8.020038 10.981301 4.777275 6.647890 28 C 6.078595 9.989118 13.478926 7.367910 8.762618 29 C 6.285156 9.380314 12.188466 5.947630 7.806749 30 C 6.760330 10.287811 13.389302 7.153468 8.792983 31 C 8.185125 11.673823 14.635988 8.377109 10.031819 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563250 2.075267 34 H 3.287762 2.290737 6.384071 3.356400 2.058564 35 H 4.398900 4.967612 6.937214 2.528889 5.178810 36 H 4.822856 3.933497 5.459607 3.119499 5.120609 37 H 3.893297 4.644337 7.088925 3.852117 5.911001 38 H 5.147897 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775824 3.076408 5.748181 4.832377 2.128835 43 H 2.450050 6.819385 11.102008 6.076152 6.608586 44 H 7.960996 6.115247 6.626656 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960809 8.004230 46 H 4.891118 7.384422 10.043435 3.838284 5.967008 47 H 6.783149 10.857414 14.481922 8.412195 9.682660 48 H 7.108835 9.847552 12.289217 6.102607 8.102188 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692830 12.806701 0.000000 10 C 3.188369 2.945576 4.382089 10.300602 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368386 1.549739 13 C 4.629670 3.311498 4.123613 11.727960 1.531760 14 C 3.005468 5.364706 6.864315 10.069071 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289143 12.852684 2.570415 17 C 5.439416 3.597749 4.422985 12.081560 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830554 5.039000 4.737030 14.141380 3.860864 20 C 6.781787 4.584296 4.858234 13.431672 3.839634 21 C 6.057982 2.199269 1.323620 12.341963 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985780 14.380967 4.327050 24 C 2.448461 6.701734 8.668222 5.391895 5.480408 25 C 6.427160 1.323615 1.353480 11.816349 4.038950 26 C 3.734120 7.904379 9.791101 4.832196 6.778505 27 C 2.826806 6.481386 8.615995 4.833160 5.522525 28 C 4.869352 8.763187 10.732002 3.509612 7.872062 29 C 4.210901 7.499210 9.667598 3.510463 6.815521 30 C 5.062683 8.584763 10.678214 2.592191 7.890974 31 C 6.457319 9.717793 11.828573 1.163398 9.206837 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988699 2.716212 4.209842 9.397870 2.164734 34 H 4.010811 3.298573 3.917844 11.028654 2.202753 35 H 2.762649 5.290664 7.049924 9.266145 2.817750 36 H 4.039091 5.459046 6.746867 11.019586 2.762498 37 H 3.254078 6.374639 7.829191 10.141302 3.496985 38 H 3.749033 1.948285 4.036741 9.602950 1.929582 39 H 5.196860 3.505225 4.760684 11.354463 2.707596 40 H 7.575110 5.862130 5.262886 14.999651 4.724600 41 H 7.517907 5.176184 5.465387 13.819752 4.711254 42 H 6.393836 3.227006 2.153619 12.953657 3.906307 43 H 3.358371 7.254968 8.677316 7.739138 5.765309 44 H 7.140341 2.102550 2.149265 12.004718 4.873283 45 H 4.093162 8.329442 10.067615 5.636276 7.080758 46 H 2.450291 5.710530 7.898884 5.654725 4.728197 47 H 5.836450 9.726277 11.636735 3.489861 8.858523 48 H 4.844871 7.624282 9.842426 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569849 3.465015 4.005100 6.469060 6.135270 26 C 6.153292 6.670685 8.285594 6.582109 4.722027 27 C 5.198005 5.745944 6.965653 5.365476 4.114060 28 C 7.343011 7.795164 9.378955 7.654599 5.969860 29 C 6.559492 7.017118 8.230594 6.632003 5.499621 30 C 7.520444 7.949028 9.357850 7.679199 6.297676 31 C 8.893682 9.271014 10.651387 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708386 6.236794 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182833 6.978975 45 H 6.339483 6.861280 8.568468 6.881836 4.849364 46 H 4.542869 5.128311 6.104214 4.615567 3.705922 47 H 8.284967 8.708896 10.371856 8.626555 6.868450 48 H 7.024478 7.442766 8.469445 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094502 6.831743 4.141345 4.714049 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083720 25 C 4.595903 4.086200 7.275286 5.192040 4.733798 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047280 7.457062 2.478026 9.345293 8.832445 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363058 8.615405 3.758024 10.640929 9.976633 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747811 11.061669 5.696007 13.049150 12.424066 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164710 4.700104 4.191948 5.160253 35 H 4.557901 3.809599 4.073063 5.580081 4.970291 36 H 3.372663 2.980546 5.339609 4.158634 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338937 4.593259 7.099256 3.973365 5.092390 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611394 7.992609 5.951928 5.145313 45 H 9.243344 9.483324 2.740965 10.615399 10.832425 46 H 7.267096 6.483116 2.664670 8.519192 7.846960 47 H 11.230664 11.092514 4.655797 12.597286 12.474854 48 H 9.689684 8.684218 4.627762 10.909226 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848498 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229297 7.992551 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163925 27 C 7.966017 3.767662 9.666354 1.403456 7.754440 28 C 9.991050 4.412899 12.145604 2.424964 9.996020 29 C 9.120037 4.950959 10.888658 2.425607 8.716465 30 C 10.072142 5.213358 12.072664 2.799705 9.795316 31 C 11.306139 6.618451 13.332006 4.228497 10.879386 32 H 4.796137 4.234464 4.852518 5.688891 5.923528 33 H 3.248881 3.772378 6.102532 4.616797 3.889311 34 H 2.646589 4.486130 5.144083 5.965865 4.132300 35 H 6.302707 4.869319 5.724864 4.861530 6.450921 36 H 5.962122 5.803427 4.326554 6.374325 6.414024 37 H 6.875397 4.699026 5.950027 5.372819 7.496382 38 H 3.673157 5.579501 5.078936 5.530390 3.132635 39 H 4.561119 7.205006 3.375561 7.307943 4.113680 40 H 4.628858 8.526014 2.163880 9.961493 5.923757 41 H 5.526698 9.388178 2.146381 9.745329 5.212952 42 H 1.080777 6.913453 4.802096 8.234456 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441357 44 H 3.134276 8.478484 5.777510 8.573172 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571471 46 H 7.305508 4.027150 8.744228 2.147713 6.984384 47 H 10.875711 5.078810 13.146373 3.409895 10.940116 48 H 9.419707 5.892392 11.023348 3.410798 8.786270 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721008 4.889224 6.811794 6.127466 6.989187 34 H 7.010730 6.408463 8.228720 7.720487 8.544539 35 H 6.183977 4.658819 7.121702 5.839232 6.976737 36 H 7.659737 6.338588 8.713613 7.572281 8.678389 37 H 6.511577 5.577241 7.608509 6.821605 7.746682 38 H 6.870223 5.151949 7.714894 6.226468 7.437777 39 H 8.702326 6.877809 9.572999 7.942250 9.238212 40 H 11.146306 10.185172 12.371090 11.508809 12.540433 41 H 11.132324 9.362307 12.046868 10.424760 11.728066 42 H 9.267902 8.513040 10.394503 9.725268 10.605115 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747157 8.184609 10.470871 9.027846 10.143992 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303196 3.305284 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053012 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302692 4.507414 4.623819 3.485581 40 H 13.889909 4.520847 6.126348 4.664963 6.461759 41 H 12.858350 5.800979 6.571343 6.164228 5.526218 42 H 11.887126 4.723773 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588809 5.251777 5.931969 44 H 11.133485 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843939 5.938114 7.036813 6.643053 46 H 4.598775 5.559548 4.387183 5.894386 3.816393 47 H 2.672886 8.958305 7.709243 9.076294 8.137524 48 H 2.673323 8.039371 6.611476 8.245450 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662397 2.400290 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736812 2.502194 4.302630 42 H 6.196091 7.014372 4.497942 5.229190 4.223846 43 H 6.849704 5.676357 6.556616 8.259970 9.370425 44 H 7.089795 8.242460 3.651738 4.471454 6.714678 45 H 7.968633 6.712013 7.407884 9.222117 11.204174 46 H 5.511465 4.978125 4.227666 5.849163 9.409799 47 H 9.698661 8.516816 8.751720 10.635865 13.286642 48 H 7.819842 7.242085 6.308653 7.905742 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577738 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589065 9.329985 2.284376 10.237038 0.000000 46 H 8.332397 7.915430 4.775618 7.386135 4.298246 47 H 13.104343 11.234551 4.719094 11.424067 2.460390 48 H 10.350177 10.114475 6.331454 8.976907 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216126348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673253512 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2276. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2746 1891. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001001 -0.000001491 -0.000001143 2 9 0.000000662 -0.000000950 0.000000822 3 9 -0.000000552 0.000000915 0.000002157 4 8 -0.000000419 0.000000650 0.000000529 5 7 0.000000356 -0.000000389 0.000002079 6 7 0.000000071 -0.000000165 -0.000001180 7 7 -0.000000129 0.000000201 0.000002263 8 7 0.000000345 -0.000000384 0.000003439 9 7 -0.000000707 0.000000805 -0.000002679 10 6 -0.000000068 0.000000074 0.000000393 11 6 0.000000088 -0.000000192 -0.000000533 12 6 0.000000415 -0.000000614 0.000001010 13 6 -0.000000219 0.000000269 0.000000935 14 6 -0.000000368 0.000000523 -0.000001092 15 6 0.000000384 -0.000000535 -0.000000987 16 6 0.000000186 -0.000000202 0.000000986 17 6 -0.000000618 0.000001021 0.000001255 18 6 0.000000383 -0.000000673 -0.000001547 19 6 0.000000101 -0.000000035 0.000001516 20 6 -0.000000777 0.000001272 0.000001597 21 6 0.000000499 -0.000000726 0.000002576 22 6 0.000000882 -0.000001408 -0.000001583 23 6 -0.000000491 0.000000696 0.000001784 24 6 0.000000195 -0.000000337 -0.000001777 25 6 -0.000000098 0.000000349 0.000003033 26 6 0.000000443 -0.000000768 -0.000002290 27 6 -0.000000304 0.000000370 -0.000001525 28 6 0.000000238 -0.000000497 -0.000002439 29 6 -0.000000611 0.000000695 -0.000001845 30 6 -0.000000333 0.000000226 -0.000002215 31 6 -0.000000209 0.000000671 -0.000002622 32 1 0.000000392 -0.000000587 -0.000000525 33 1 0.000000494 -0.000000681 0.000000743 34 1 0.000000791 -0.000001099 0.000000914 35 1 -0.000000649 0.000000914 -0.000001127 36 1 -0.000000531 0.000000764 -0.000000794 37 1 -0.000000258 0.000000314 -0.000001787 38 1 -0.000000473 0.000000716 0.000001077 39 1 -0.000000961 0.000001444 0.000001076 40 1 0.000000334 -0.000000449 0.000001586 41 1 -0.000001191 0.000001834 0.000001827 42 1 0.000000921 -0.000001209 0.000002532 43 1 0.000001206 -0.000001888 -0.000001816 44 1 -0.000000371 0.000000700 0.000003552 45 1 0.000000858 -0.000001321 -0.000002501 46 1 -0.000000516 0.000000704 -0.000001170 47 1 0.000000489 -0.000000787 -0.000002905 48 1 -0.000000881 0.000001261 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001208 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 0.000000033 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 116 DE= 1.46D-11 DEPred=-2.98D-12 R=-4.88D+00 Trust test=-4.88D+00 RLast= 4.80D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00196 0.00255 0.00362 0.00409 0.00598 Eigenvalues --- 0.00732 0.01014 0.01302 0.01462 0.01520 Eigenvalues --- 0.01816 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02211 0.02220 0.02226 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02473 0.02506 0.02516 0.02788 0.04042 Eigenvalues --- 0.04862 0.05136 0.05146 0.05476 0.05639 Eigenvalues --- 0.05686 0.05751 0.06058 0.06622 0.06952 Eigenvalues --- 0.07860 0.08053 0.08536 0.09187 0.12642 Eigenvalues --- 0.14156 0.15144 0.15589 0.15961 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16018 Eigenvalues --- 0.16055 0.16081 0.16231 0.16442 0.17189 Eigenvalues --- 0.17510 0.19886 0.20744 0.21749 0.22080 Eigenvalues --- 0.22592 0.22748 0.23192 0.23917 0.24021 Eigenvalues --- 0.24520 0.24683 0.24924 0.24988 0.25021 Eigenvalues --- 0.25200 0.25607 0.25883 0.26665 0.27456 Eigenvalues --- 0.28485 0.28780 0.29764 0.31489 0.32198 Eigenvalues --- 0.32768 0.33684 0.34200 0.34418 0.34450 Eigenvalues --- 0.34474 0.34598 0.34861 0.35291 0.35338 Eigenvalues --- 0.35359 0.35379 0.35459 0.35529 0.35554 Eigenvalues --- 0.35876 0.35913 0.36053 0.36062 0.36597 Eigenvalues --- 0.37143 0.41283 0.41958 0.42341 0.42825 Eigenvalues --- 0.43576 0.44797 0.44981 0.45426 0.45915 Eigenvalues --- 0.46518 0.46729 0.47053 0.47477 0.47677 Eigenvalues --- 0.49048 0.49345 0.49696 0.50503 0.52308 Eigenvalues --- 0.52745 0.53889 0.55224 0.57285 0.60973 Eigenvalues --- 0.63311 0.67038 1.26731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-2.26588226D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.95537373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -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 0.000280 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.663825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641728 2.626066 2 9 0 -3.561114 -1.002412 1.756591 3 9 0 -6.955643 -0.902767 -1.472392 4 8 0 -0.769951 0.268967 -1.209473 5 7 0 -2.130630 1.985609 0.760087 6 7 0 1.554266 -1.071633 0.258284 7 7 0 -1.849566 2.695026 -0.354451 8 7 0 -3.718510 3.485783 0.630284 9 7 0 8.607280 0.942411 -1.740286 10 6 0 -1.496286 -0.218674 -0.105497 11 6 0 -0.874462 -1.586269 0.302042 12 6 0 -1.374070 0.792764 1.062299 13 6 0 -2.971536 -0.418615 -0.465979 14 6 0 -0.802681 -2.538951 -0.892616 15 6 0 0.487238 -1.411436 0.912905 16 6 0 -3.933904 -0.794987 0.471488 17 6 0 -3.418628 -0.215427 -1.772595 18 6 0 2.653130 -0.967860 1.079329 19 6 0 -5.274814 -0.964059 0.165419 20 6 0 -4.753951 -0.374361 -2.131865 21 6 0 -3.251905 2.459092 1.323215 22 6 0 2.408397 -1.239969 2.402976 23 6 0 -5.662014 -0.746227 -1.150368 24 6 0 3.939748 -0.572673 0.493812 25 6 0 -2.830422 3.583201 -0.386435 26 6 0 5.137018 -0.648835 1.222032 27 6 0 3.977547 -0.103129 -0.828228 28 6 0 6.339014 -0.258788 0.653344 29 6 0 5.174340 0.288094 -1.408406 30 6 0 6.362769 0.213437 -0.667803 31 6 0 7.599866 0.615070 -1.259184 32 1 0 -1.534427 -2.011543 1.065249 33 1 0 -0.322362 1.061079 1.186868 34 1 0 -1.753689 0.384199 1.997457 35 1 0 -0.131597 -2.137445 -1.653287 36 1 0 -1.793616 -2.675176 -1.333743 37 1 0 -0.427005 -3.514960 -0.574577 38 1 0 -0.980849 1.219575 -1.284078 39 1 0 -2.686647 0.069183 -2.520298 40 1 0 -5.989029 -1.252779 0.927814 41 1 0 -5.091579 -0.214694 -3.150126 42 1 0 -3.676787 2.036282 2.222540 43 1 0 3.091388 -1.215973 3.240746 44 1 0 -2.896517 4.326366 -1.168908 45 1 0 5.135841 -1.027271 2.239294 46 1 0 3.051014 -0.047992 -1.389678 47 1 0 7.261724 -0.321945 1.221135 48 1 0 5.196980 0.653260 -2.430226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549444 4.266676 6.301180 0.000000 5 N 4.998495 3.459418 6.050407 2.945756 0.000000 6 N 2.562240 5.330743 8.685753 3.058350 4.814249 7 N 5.872947 4.588784 6.345544 2.789694 1.350728 8 N 7.093356 4.630036 5.844625 4.735674 2.188317 9 N 9.346145 12.809383 15.674215 9.416356 11.074424 10 C 3.816982 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371543 2.395308 3.813933 12 C 3.594274 2.913392 6.360302 2.408375 1.444506 13 C 4.996788 2.372390 4.137678 2.423330 2.826775 14 C 3.952539 4.121674 6.393135 2.825928 4.996651 15 C 1.749683 4.155510 7.832296 2.984756 4.291446 16 C 5.232139 1.354063 3.594606 3.737409 3.326680 17 C 6.231266 3.618673 3.615665 2.750860 3.594159 18 C 2.537153 6.251136 9.942034 4.299516 5.631098 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391092 4.115507 2.358297 4.139678 4.562309 21 C 5.881778 3.502204 5.730200 4.167883 1.341102 22 C 1.712961 6.009102 10.139893 5.042674 5.805704 23 C 7.502192 3.595806 1.342267 4.996638 4.856279 24 C 3.976362 7.618544 11.076302 5.078464 6.592815 25 C 7.018080 5.114129 6.190368 3.988368 2.087228 26 C 4.704354 8.721712 12.391806 6.453438 7.744185 27 C 4.966231 8.020062 10.981303 4.777294 6.647962 28 C 6.078596 9.989127 13.478923 7.367903 8.762625 29 C 6.285159 9.380339 12.188467 5.947649 7.806825 30 C 6.760332 10.287829 13.389301 7.153474 8.793026 31 C 8.185128 11.673843 14.635987 8.377117 10.031869 32 H 2.798067 2.367226 6.087576 3.310515 4.052876 33 H 3.247173 3.882279 7.411395 2.563245 2.075267 34 H 3.287743 2.290740 6.384079 3.356400 2.058564 35 H 4.398907 4.967610 6.937201 2.528890 5.178812 36 H 4.822863 3.933491 5.459595 3.119505 5.120608 37 H 3.893313 4.644338 7.088917 3.852117 5.911001 38 H 5.147880 4.565157 6.343340 0.976575 2.467270 39 H 6.424907 4.494973 4.501902 2.330643 3.839632 40 H 6.968560 2.577660 2.611099 5.841445 5.040093 41 H 8.343923 5.199874 2.600570 4.761988 5.375716 42 H 5.775807 3.076386 5.748168 4.832371 2.128834 43 H 2.450048 6.819392 11.102009 6.076136 6.608576 44 H 7.960976 6.115235 6.626646 4.581093 3.128378 45 H 4.437414 8.710375 12.648956 6.960790 8.004193 46 H 4.891120 7.384454 10.043439 3.838321 5.967115 47 H 6.783149 10.857419 14.481918 8.412183 9.682649 48 H 7.108838 9.847583 12.289219 6.102637 8.102291 6 7 8 9 10 6 N 0.000000 7 N 5.113632 0.000000 8 N 6.979297 2.255649 0.000000 9 N 7.602347 10.692887 12.806774 0.000000 10 C 3.188376 2.945578 4.382083 10.300617 0.000000 11 C 2.483039 4.439741 5.824265 10.023411 1.556622 12 C 3.563364 2.419066 3.596580 10.368425 1.549739 13 C 4.629673 3.311498 4.123600 11.727969 1.531760 14 C 3.005460 5.364709 6.864306 10.069051 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499272 4.148112 4.289125 12.852697 2.570415 17 C 5.439414 3.597753 4.422975 12.081560 2.544528 18 C 1.375641 5.978857 7.786808 6.859393 4.379812 19 C 6.830558 5.038997 4.737011 14.141389 3.860864 20 C 6.781784 4.584298 4.858221 13.431669 3.839633 21 C 6.058001 2.199269 1.323619 12.342027 3.506258 22 C 2.314644 6.420111 7.938145 7.768884 4.752055 23 C 7.359680 5.197160 4.985763 14.380969 4.327050 24 C 2.448461 6.701758 8.668253 5.391895 5.480415 25 C 6.427179 1.323615 1.353480 11.816417 4.038947 26 C 3.734124 7.904369 9.791098 4.832196 6.778502 27 C 2.826801 6.481464 8.616080 4.833160 5.522548 28 C 4.869354 8.763191 10.732015 3.509612 7.872063 29 C 4.210897 7.499293 9.667691 3.510464 6.815543 30 C 5.062682 8.584808 10.678271 2.592191 7.890986 31 C 6.457318 9.717845 11.828640 1.163398 9.206851 32 H 3.327859 4.926119 5.931273 10.929369 2.141607 33 H 2.988722 2.716210 4.209845 9.397916 2.164734 34 H 4.010827 3.298573 3.917845 11.028690 2.202755 35 H 2.762642 5.290668 7.049917 9.266124 2.817750 36 H 4.039085 5.459048 6.746853 11.019567 2.762498 37 H 3.254064 6.374642 7.829182 10.141269 3.496985 38 H 3.749043 1.948289 4.036740 9.602977 1.929582 39 H 5.196856 3.505232 4.760678 11.354459 2.707597 40 H 7.575116 5.862126 5.262865 14.999663 4.724600 41 H 7.517902 5.176188 5.465377 13.819743 4.711254 42 H 6.393852 3.227005 2.153619 12.953720 3.906298 43 H 3.358371 7.254955 8.677311 7.739145 5.765302 44 H 7.140360 2.102550 2.149266 12.004790 4.873282 45 H 4.093171 8.329401 10.067577 5.636275 7.080747 46 H 2.450281 5.710650 7.899004 5.654725 4.728233 47 H 5.836454 9.726262 11.636727 3.489861 8.858518 48 H 4.844865 7.624398 9.842554 3.491386 7.138938 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557542 3.637759 1.395858 3.607811 4.888572 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827531 20 C 4.737411 4.794628 2.440110 4.672657 6.149489 21 C 4.802081 2.524082 3.400150 5.990746 5.397271 22 C 3.912928 4.498496 6.152171 4.781140 2.437327 23 C 5.073049 5.064667 2.795423 5.185886 6.520192 24 C 4.923491 5.515819 6.979311 5.317806 3.577567 25 C 5.569848 3.465016 4.005093 6.469057 6.135271 26 C 6.153296 6.670681 8.285592 6.582119 4.722030 27 C 5.198000 5.746000 6.965667 5.365441 4.114057 28 C 7.343014 7.795170 9.378954 7.654603 5.969862 29 C 6.559487 7.017175 8.230608 6.631968 5.499619 30 C 7.520442 7.949060 9.357857 7.679183 6.297675 31 C 8.893680 9.271051 10.651395 8.982483 7.708059 32 H 1.094942 2.808889 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862897 4.219211 3.069579 35 H 2.163089 4.183811 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783054 3.728838 39 H 3.740339 3.883481 2.130571 3.605695 4.904351 40 H 5.163488 5.049770 3.426916 5.645034 6.478228 41 H 5.619854 5.707834 3.426486 5.375236 7.004542 42 H 4.966308 2.862691 3.708373 6.236781 5.562464 43 H 4.949855 5.359195 7.150849 5.830842 3.498378 44 H 6.419631 4.447750 4.797351 7.182831 6.978977 45 H 6.339492 6.861252 8.568461 6.881865 4.849371 46 H 4.542859 5.128394 6.104236 4.615508 3.705916 47 H 8.284972 8.708888 10.371852 8.626568 6.868453 48 H 7.024470 7.442842 8.469465 6.967810 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432141 4.094495 6.831758 4.141330 4.714040 22 C 6.644805 7.241498 1.373309 8.007154 8.521343 23 C 2.370476 2.387823 8.611753 1.388766 1.387876 24 C 7.876822 7.707783 1.467784 9.228714 9.083716 25 C 4.595893 4.086196 7.275299 5.192030 4.733792 26 C 9.103093 9.074949 2.508354 10.470054 10.447738 27 C 8.047297 7.457066 2.478026 9.345304 8.832445 28 C 10.288510 10.054782 3.777564 11.645449 11.437859 29 C 9.363075 8.615408 3.758024 10.640941 9.976633 30 C 10.408477 9.852929 4.267242 11.726641 11.228110 31 C 11.747823 11.061669 5.696008 13.049158 12.424063 32 H 2.755005 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603014 5.447139 5.719568 34 H 2.910739 4.164716 4.700114 4.191955 5.160260 35 H 4.557895 3.809588 4.073061 5.580072 4.970278 36 H 3.372656 2.980540 5.339606 4.158623 3.833318 37 H 4.559699 4.612155 4.325546 5.527743 5.568749 38 H 3.982588 2.870652 4.855550 5.030650 4.182783 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846171 2.167109 8.856414 3.404110 1.084593 42 H 3.338918 4.593250 7.099271 3.973347 5.092379 43 H 7.563118 8.277378 2.219313 8.917086 9.545816 44 H 5.476798 4.611390 7.992621 5.951917 5.145306 45 H 9.243342 9.483315 2.740967 10.615398 10.832419 46 H 7.267119 6.483126 2.664670 8.519209 7.846964 47 H 11.230664 11.092505 4.655797 12.597286 12.474846 48 H 9.689706 8.684226 4.627762 10.909242 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711827 8.831850 0.000000 24 C 7.848527 2.536775 9.743063 0.000000 25 C 2.089060 7.647810 5.229288 7.992579 0.000000 26 C 8.946702 3.031409 11.056982 1.403410 9.163918 27 C 7.966094 3.767667 9.666359 1.403456 7.754524 28 C 9.991062 4.412899 12.145602 2.424965 9.996028 29 C 9.120120 4.950964 10.888663 2.425607 8.716557 30 C 10.072193 5.213361 12.072665 2.799706 9.795369 31 C 11.306199 6.618454 13.332008 4.228498 10.879448 32 H 4.796129 4.234466 4.852521 5.688891 5.923525 33 H 3.248885 3.772371 6.102533 4.616823 3.889312 34 H 2.646589 4.486125 5.144091 5.965884 4.132301 35 H 6.302701 4.869322 5.724852 4.861522 6.450920 36 H 5.962109 5.803430 4.326543 6.374318 6.414019 37 H 6.875389 4.699032 5.950020 5.372805 7.496379 38 H 3.673156 5.579490 5.078933 5.530399 3.132637 39 H 4.561115 7.204996 3.375561 7.307937 4.113680 40 H 4.628842 8.526021 2.163879 9.961502 5.923745 41 H 5.526691 9.388171 2.146381 9.745322 5.212948 42 H 1.080777 6.913453 4.802082 8.234485 3.148975 43 H 7.577624 1.081162 9.804315 2.946047 8.441347 44 H 3.134277 8.478475 5.777501 8.573199 1.081169 45 H 9.129524 2.740617 11.320886 2.164256 9.571429 46 H 7.305617 4.027156 8.744236 2.147713 6.984508 47 H 10.875705 5.078809 13.146370 3.409895 10.940103 48 H 9.419820 5.892398 11.023355 3.410798 8.786399 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.721002 4.889295 6.811801 6.127535 6.989226 34 H 7.010726 6.408514 8.228725 7.720539 8.544569 35 H 6.183989 4.658780 7.121707 5.839193 6.976720 36 H 7.659747 6.338556 8.713617 7.572249 8.678374 37 H 6.511591 5.577186 7.608512 6.821550 7.746655 38 H 6.870214 5.151993 7.714892 6.226513 7.437798 39 H 8.702316 6.877810 9.572989 7.942250 9.238207 40 H 11.146311 10.185186 12.371096 11.508824 12.540443 41 H 11.132315 9.362302 12.046858 10.424753 11.728057 42 H 9.267903 8.513113 10.394517 9.725347 10.605166 43 H 2.929411 4.310481 4.261212 5.311828 5.293572 44 H 9.747149 8.184696 10.470878 9.027942 10.144047 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303239 3.305283 0.000000 34 H 9.906967 2.580051 1.778741 0.000000 35 H 8.216275 3.061735 4.281755 4.724172 0.000000 36 H 9.953330 2.502549 4.741062 4.523081 1.775829 37 H 9.052982 2.485091 4.904464 4.855810 1.774381 38 H 8.602018 4.033101 2.562089 3.473270 3.482403 39 H 10.377897 4.302694 4.507413 4.623824 3.485569 40 H 13.889921 4.520851 6.126350 4.664970 6.461751 41 H 12.858341 5.800981 6.571343 6.164235 5.526203 42 H 11.887184 4.723760 3.643598 2.545260 6.708979 43 H 6.627855 5.173382 4.588798 5.251770 5.931973 44 H 11.133549 6.856809 4.778918 5.183879 7.047004 45 H 4.583454 6.843949 5.938079 7.036786 6.643084 46 H 4.598775 5.559538 4.387287 5.894458 3.816323 47 H 2.672886 8.958309 7.709233 9.076286 8.137538 48 H 2.673324 8.039363 6.611567 8.245518 6.065097 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120403 4.662391 2.400289 0.000000 40 H 4.973866 6.189568 6.007235 4.954067 0.000000 41 H 4.497752 6.267652 4.736810 2.502193 4.302630 42 H 6.196073 7.014359 4.497940 5.229184 4.223826 43 H 6.849707 5.676365 6.556602 8.259960 9.370432 44 H 7.089792 8.242458 3.651739 4.471455 6.714665 45 H 7.968661 6.712057 7.407858 9.222106 11.204176 46 H 5.511412 4.978039 4.227741 5.849169 9.409817 47 H 9.698674 8.516834 8.751707 10.635853 13.286645 48 H 7.819794 7.242009 6.308719 7.905746 11.833690 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431047 7.577737 0.000000 44 H 5.418925 4.165960 9.274566 0.000000 45 H 11.589057 9.329954 2.284360 10.236994 0.000000 46 H 8.332394 7.915530 4.775629 7.386262 4.298247 47 H 13.104332 11.234547 4.719090 11.424051 2.460388 48 H 10.350171 10.114579 6.331467 8.977044 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865648 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214197090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671323816 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 636. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 636. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3356 2800. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000929 -0.000001484 -0.000001301 2 9 0.000000640 -0.000000943 0.000000741 3 9 -0.000000763 0.000000894 0.000002110 4 8 -0.000000469 0.000000719 0.000000221 5 7 -0.000000111 -0.000000297 0.000001699 6 7 0.000000098 -0.000000213 -0.000001045 7 7 0.000000232 0.000000227 0.000002130 8 7 0.000000306 -0.000000173 0.000003363 9 7 -0.000000686 0.000000837 -0.000002685 10 6 -0.000000058 -0.000000056 0.000000786 11 6 0.000000166 -0.000000033 -0.000000623 12 6 0.000000567 -0.000000556 0.000000881 13 6 -0.000000119 0.000000385 0.000000731 14 6 -0.000000385 0.000000400 -0.000001071 15 6 0.000000323 -0.000000537 -0.000000880 16 6 0.000000255 -0.000000275 0.000001366 17 6 -0.000000684 0.000001072 0.000001178 18 6 0.000000389 -0.000000577 -0.000001509 19 6 -0.000000171 -0.000000014 0.000001315 20 6 -0.000000965 0.000001177 0.000001668 21 6 0.000000804 -0.000000810 0.000002810 22 6 0.000000973 -0.000001456 -0.000001528 23 6 -0.000000026 0.000000790 0.000001797 24 6 0.000000236 -0.000000398 -0.000001843 25 6 -0.000000173 -0.000000057 0.000003319 26 6 0.000000478 -0.000000751 -0.000002358 27 6 -0.000000371 0.000000398 -0.000001469 28 6 0.000000158 -0.000000495 -0.000002550 29 6 -0.000000404 0.000000699 -0.000001674 30 6 -0.000000210 0.000000294 -0.000002312 31 6 -0.000000452 0.000000575 -0.000002548 32 1 0.000000363 -0.000000607 -0.000000467 33 1 0.000000449 -0.000000639 0.000000768 34 1 0.000000673 -0.000001171 0.000000866 35 1 -0.000000649 0.000000934 -0.000001106 36 1 -0.000000546 0.000000743 -0.000000816 37 1 -0.000000257 0.000000312 -0.000001814 38 1 -0.000000402 0.000000788 0.000001108 39 1 -0.000000907 0.000001434 0.000001128 40 1 0.000000402 -0.000000450 0.000001633 41 1 -0.000001178 0.000001828 0.000001865 42 1 0.000000766 -0.000001155 0.000002586 43 1 0.000001276 -0.000001858 -0.000001872 44 1 -0.000000371 0.000000666 0.000003551 45 1 0.000000819 -0.000001390 -0.000002477 46 1 -0.000000509 0.000000747 -0.000001172 47 1 0.000000481 -0.000000818 -0.000002913 48 1 -0.000000918 0.000001296 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000059 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 18 117 DE= 7.73D-12 DEPred=-1.66D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-5.11578744D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 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0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.297931D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641755 2.626065 2 9 0 -3.561105 -1.002401 1.756601 3 9 0 -6.955656 -0.902760 -1.472360 4 8 0 -0.769955 0.268936 -1.209494 5 7 0 -2.130610 1.985610 0.760054 6 7 0 1.554260 -1.071638 0.258287 7 7 0 -1.849544 2.695010 -0.354495 8 7 0 -3.718465 3.485809 0.630251 9 7 0 8.607263 0.942475 -1.740260 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302045 12 6 0 -1.374059 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802690 -2.538975 -0.892603 15 6 0 0.487234 -1.411449 0.912907 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418638 -0.215445 -1.772592 18 6 0 2.653125 -0.967871 1.079331 19 6 0 -5.274816 -0.964049 0.165441 20 6 0 -4.753965 -0.374373 -2.131852 21 6 0 -3.251869 2.459119 1.323190 22 6 0 2.408396 -1.239993 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830387 3.583200 -0.386479 26 6 0 5.137020 -0.648895 1.222016 27 6 0 3.977528 -0.103054 -0.828197 28 6 0 6.339014 -0.258832 0.653334 29 6 0 5.174318 0.288185 -1.408369 30 6 0 6.362757 0.213469 -0.667787 31 6 0 7.599850 0.615119 -1.259163 32 1 0 -1.534433 -2.011545 1.065257 33 1 0 -0.322348 1.061070 1.186842 34 1 0 -1.753681 0.384209 1.997439 35 1 0 -0.131604 -2.137480 -1.653277 36 1 0 -1.793625 -2.675200 -1.333730 37 1 0 -0.427019 -3.514983 -0.574554 38 1 0 -0.980843 1.219546 -1.284105 39 1 0 -2.686660 0.069155 -2.520301 40 1 0 -5.989028 -1.252759 0.927843 41 1 0 -5.091599 -0.214713 -3.150111 42 1 0 -3.676749 2.036327 2.222524 43 1 0 3.091390 -1.215999 3.240744 44 1 0 -2.896479 4.326356 -1.168961 45 1 0 5.135850 -1.027393 2.239254 46 1 0 3.050988 -0.047872 -1.389631 47 1 0 7.261730 -0.322035 1.221107 48 1 0 5.196949 0.653409 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549461 4.266678 6.301180 0.000000 5 N 4.998516 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814229 7 N 5.872968 4.588792 6.345545 2.789690 1.350727 8 N 7.093375 4.630060 5.844648 4.735678 2.188316 9 N 9.346143 12.809362 15.674217 9.416346 11.074367 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594294 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881797 3.502226 5.730215 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042690 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618529 11.076302 5.078465 6.592788 25 C 7.018101 5.114144 6.190380 3.988368 2.087227 26 C 4.704354 8.721704 12.391808 6.453449 7.744189 27 C 4.966228 8.020037 10.981301 4.777275 6.647888 28 C 6.078595 9.989116 13.478926 7.367910 8.762616 29 C 6.285156 9.380313 12.188466 5.947630 7.806747 30 C 6.760330 10.287810 13.389303 7.153468 8.792980 31 C 8.185126 11.673823 14.635989 8.377109 10.031817 32 H 2.798064 2.367219 6.087574 3.310515 4.052879 33 H 3.247195 3.882278 7.411393 2.563251 2.075267 34 H 3.287763 2.290736 6.384069 3.356400 2.058563 35 H 4.398899 4.967611 6.937215 2.528889 5.178810 36 H 4.822856 3.933496 5.459608 3.119499 5.120610 37 H 3.893297 4.644336 7.088926 3.852117 5.911001 38 H 5.147897 4.565161 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375711 42 H 5.775825 3.076414 5.748185 4.832378 2.128835 43 H 2.450050 6.819384 11.102009 6.076153 6.608586 44 H 7.960996 6.115250 6.626659 4.581092 3.128377 45 H 4.437414 8.710374 12.648958 6.960809 8.004228 46 H 4.891118 7.384421 10.043436 3.838284 5.967006 47 H 6.783149 10.857413 14.481922 8.412195 9.682658 48 H 7.108835 9.847551 12.289217 6.102607 8.102185 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692826 12.806695 0.000000 10 C 3.188369 2.945576 4.382091 10.300602 0.000000 11 C 2.483039 4.439739 5.824273 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368385 1.549738 13 C 4.629670 3.311498 4.123617 11.727960 1.531760 14 C 3.005468 5.364706 6.864318 10.069072 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289148 12.852683 2.570415 17 C 5.439416 3.597749 4.422988 12.081561 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830554 5.039001 4.737036 14.141380 3.860864 20 C 6.781787 4.584296 4.858238 13.431673 3.839634 21 C 6.057981 2.199269 1.323620 12.341958 3.506266 22 C 2.314645 6.420121 7.938148 7.768881 4.752061 23 C 7.359679 5.197160 4.985785 14.380968 4.327050 24 C 2.448461 6.701732 8.668218 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816344 4.038950 26 C 3.734120 7.904376 9.791096 4.832196 6.778505 27 C 2.826806 6.481383 8.615992 4.833160 5.522525 28 C 4.869352 8.763183 10.731997 3.509613 7.872062 29 C 4.210901 7.499207 9.667594 3.510463 6.815521 30 C 5.062683 8.584759 10.678209 2.592191 7.890973 31 C 6.457319 9.717790 11.828568 1.163398 9.206837 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988698 2.716212 4.209841 9.397869 2.164734 34 H 4.010811 3.298573 3.917844 11.028653 2.202753 35 H 2.762650 5.290663 7.049926 9.266146 2.817750 36 H 4.039092 5.459046 6.746870 11.019587 2.762498 37 H 3.254078 6.374639 7.829194 10.141304 3.496985 38 H 3.749032 1.948284 4.036742 9.602948 1.929583 39 H 5.196861 3.505224 4.760686 11.354463 2.707596 40 H 7.575110 5.862131 5.262892 14.999650 4.724600 41 H 7.517908 5.176184 5.465391 13.819753 4.711254 42 H 6.393835 3.227006 2.153618 12.953653 3.906309 43 H 3.358371 7.254968 8.677315 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004712 4.873284 45 H 4.093162 8.329439 10.067611 5.636277 7.080758 46 H 2.450291 5.710528 7.898881 5.654725 4.728197 47 H 5.836450 9.726274 11.636730 3.489862 8.858523 48 H 4.844871 7.624279 9.842422 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400164 5.990757 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515797 6.979307 5.317815 3.577567 25 C 5.569850 3.465015 4.005102 6.469061 6.135269 26 C 6.153292 6.670684 8.285594 6.582109 4.722027 27 C 5.198005 5.745942 6.965653 5.365477 4.114060 28 C 7.343011 7.795163 9.378954 7.654600 5.969860 29 C 6.559492 7.017117 8.230594 6.632004 5.499621 30 C 7.520444 7.949026 9.357850 7.679200 6.297676 31 C 8.893682 9.271013 10.651387 8.982503 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966319 2.862693 3.708390 6.236797 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182834 6.978975 45 H 6.339483 6.861279 8.568468 6.881836 4.849364 46 H 4.542869 5.128309 6.104214 4.615567 3.705922 47 H 8.284967 8.708895 10.371856 8.626556 6.868450 48 H 7.024478 7.442764 8.469445 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432160 4.094504 6.831741 4.141350 4.714052 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083720 25 C 4.595906 4.086202 7.275284 5.192044 4.733800 26 C 9.103090 9.074956 2.508353 10.470052 10.447744 27 C 8.047280 7.457063 2.478026 9.345292 8.832445 28 C 10.288505 10.054788 3.777563 11.645446 11.437866 29 C 9.363058 8.615405 3.758024 10.640929 9.976634 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747810 11.061670 5.696008 13.049149 12.424067 32 H 2.755000 3.850921 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910731 4.164709 4.700105 4.191946 5.160251 35 H 4.557900 3.809600 4.073064 5.580081 4.970292 36 H 3.372663 2.980548 5.339609 4.158634 3.833329 37 H 4.559701 4.612162 4.325553 5.527748 5.568759 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338942 4.593262 7.099255 3.973370 5.092393 43 H 7.563115 8.277385 2.219312 8.917083 9.545822 44 H 5.476811 4.611396 7.992607 5.951932 5.145315 45 H 9.243344 9.483325 2.740965 10.615398 10.832426 46 H 7.267096 6.483117 2.664671 8.519192 7.846960 47 H 11.230663 11.092514 4.655797 12.597286 12.474855 48 H 9.689684 8.684219 4.627762 10.909226 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711842 8.831850 0.000000 24 C 7.848495 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229299 7.992549 0.000000 26 C 8.946700 3.031411 11.056984 1.403410 9.163921 27 C 7.966014 3.767662 9.666354 1.403456 7.754437 28 C 9.991046 4.412899 12.145604 2.424964 9.996016 29 C 9.120033 4.950960 10.888658 2.425607 8.716461 30 C 10.072138 5.213358 12.072664 2.799705 9.795311 31 C 11.306135 6.618451 13.332007 4.228497 10.879381 32 H 4.796139 4.234464 4.852518 5.688891 5.923529 33 H 3.248880 3.772378 6.102532 4.616796 3.889311 34 H 2.646589 4.486131 5.144081 5.965865 4.132300 35 H 6.302709 4.869319 5.724865 4.861530 6.450922 36 H 5.962125 5.803427 4.326555 6.374326 6.414026 37 H 6.875399 4.699026 5.950028 5.372820 7.496383 38 H 3.673158 5.579501 5.078937 5.530388 3.132636 39 H 4.561120 7.205007 3.375561 7.307943 4.113681 40 H 4.628863 8.526013 2.163880 9.961493 5.923761 41 H 5.526700 9.388179 2.146381 9.745330 5.212953 42 H 1.080777 6.913453 4.802100 8.234454 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478483 5.777513 8.573168 1.081169 45 H 9.129555 2.740622 11.320889 2.164255 9.571467 46 H 7.305506 4.027151 8.744228 2.147713 6.984381 47 H 10.875707 5.078810 13.146373 3.409895 10.940111 48 H 9.419704 5.892392 11.023348 3.410798 8.786266 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721006 4.889223 6.811792 6.127464 6.989185 34 H 7.010730 6.408463 8.228719 7.720487 8.544539 35 H 6.183978 4.658820 7.121703 5.839233 6.976738 36 H 7.659738 6.338588 8.713614 7.572282 8.678390 37 H 6.511578 5.577242 7.608510 6.821606 7.746683 38 H 6.870222 5.151948 7.714893 6.226467 7.437775 39 H 8.702327 6.877810 9.572999 7.942251 9.238213 40 H 11.146305 10.185171 12.371089 11.508809 12.540432 41 H 11.132325 9.362308 12.046869 10.424761 11.728067 42 H 9.267899 8.513038 10.394500 9.725266 10.605112 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747153 8.184606 10.470866 9.027841 10.143987 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303195 3.305283 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523081 1.775829 37 H 9.053014 2.485091 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302693 4.507414 4.623817 3.485582 40 H 13.889909 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800980 6.571343 6.164226 5.526220 42 H 11.887122 4.723775 3.643593 2.545261 6.708992 43 H 6.627848 5.173382 4.588809 5.251779 5.931969 44 H 11.133479 6.856813 4.778917 5.183878 7.047005 45 H 4.583455 6.843939 5.938113 7.036813 6.643054 46 H 4.598775 5.559548 4.387182 5.894385 3.816394 47 H 2.672886 8.958305 7.709241 9.076294 8.137525 48 H 2.673323 8.039371 6.611475 8.245449 6.065154 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662398 2.400290 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196095 7.014375 4.497943 5.229191 4.223851 43 H 6.849704 5.676357 6.556616 8.259971 9.370424 44 H 7.089797 8.242461 3.651738 4.471455 6.714682 45 H 7.968633 6.712014 7.407883 9.222118 11.204173 46 H 5.511466 4.978126 4.227664 5.849164 9.409799 47 H 9.698662 8.516817 8.751718 10.635865 13.286641 48 H 7.819843 7.242086 6.308652 7.905743 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418931 4.165960 9.274576 0.000000 45 H 11.589065 9.329983 2.284376 10.237035 0.000000 46 H 8.332398 7.915428 4.775618 7.386131 4.298246 47 H 13.104344 11.234547 4.719094 11.424062 2.460390 48 H 10.350178 10.114472 6.331455 8.976902 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215072968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672200303 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 5. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001020 -0.000001496 -0.000001141 2 9 0.000000673 -0.000000954 0.000000874 3 9 -0.000000495 0.000000921 0.000002172 4 8 -0.000000430 0.000000641 0.000000574 5 7 0.000000439 -0.000000403 0.000002131 6 7 0.000000073 -0.000000161 -0.000001236 7 7 -0.000000248 0.000000155 0.000002245 8 7 0.000000168 -0.000000496 0.000003426 9 7 -0.000000656 0.000000809 -0.000002709 10 6 -0.000000055 0.000000098 0.000000353 11 6 0.000000063 -0.000000215 -0.000000546 12 6 0.000000385 -0.000000627 0.000001049 13 6 -0.000000211 0.000000259 0.000000958 14 6 -0.000000357 0.000000550 -0.000001110 15 6 0.000000376 -0.000000537 -0.000000954 16 6 0.000000145 -0.000000187 0.000000886 17 6 -0.000000616 0.000001013 0.000001265 18 6 0.000000382 -0.000000703 -0.000001554 19 6 0.000000155 -0.000000041 0.000001566 20 6 -0.000000734 0.000001290 0.000001586 21 6 0.000000526 -0.000000671 0.000002574 22 6 0.000000857 -0.000001396 -0.000001560 23 6 -0.000000601 0.000000679 0.000001768 24 6 0.000000211 -0.000000319 -0.000001760 25 6 0.000000099 0.000000466 0.000003031 26 6 0.000000458 -0.000000774 -0.000002254 27 6 -0.000000282 0.000000377 -0.000001579 28 6 0.000000267 -0.000000470 -0.000002485 29 6 -0.000000565 0.000000694 -0.000001839 30 6 -0.000000272 0.000000256 -0.000002261 31 6 -0.000000392 0.000000619 -0.000002520 32 1 0.000000402 -0.000000587 -0.000000531 33 1 0.000000485 -0.000000689 0.000000734 34 1 0.000000818 -0.000001078 0.000000910 35 1 -0.000000657 0.000000903 -0.000001122 36 1 -0.000000522 0.000000768 -0.000000784 37 1 -0.000000259 0.000000311 -0.000001778 38 1 -0.000000484 0.000000702 0.000001072 39 1 -0.000000968 0.000001444 0.000001066 40 1 0.000000322 -0.000000448 0.000001579 41 1 -0.000001195 0.000001833 0.000001814 42 1 0.000000948 -0.000001207 0.000002526 43 1 0.000001196 -0.000001891 -0.000001814 44 1 -0.000000386 0.000000713 0.000003541 45 1 0.000000863 -0.000001323 -0.000002513 46 1 -0.000000525 0.000000710 -0.000001162 47 1 0.000000474 -0.000000801 -0.000002904 48 1 -0.000000895 0.000001263 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000035 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 118 DE= -1.73D-11 DEPred=-2.30D-11 R= 7.52D-01 Trust test= 7.52D-01 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-2.39121798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? 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=-1.263428D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641735 2.626066 2 9 0 -3.561112 -1.002411 1.756593 3 9 0 -6.955646 -0.902764 -1.472385 4 8 0 -0.769952 0.268959 -1.209478 5 7 0 -2.130627 1.985609 0.760079 6 7 0 1.554264 -1.071633 0.258286 7 7 0 -1.849561 2.695022 -0.354462 8 7 0 -3.718500 3.485788 0.630275 9 7 0 8.607276 0.942425 -1.740282 10 6 0 -1.496286 -0.218677 -0.105499 11 6 0 -0.874462 -1.586272 0.302043 12 6 0 -1.374068 0.792763 1.062294 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802683 -2.538957 -0.892612 15 6 0 0.487237 -1.411439 0.912906 16 6 0 -3.933904 -0.794986 0.471490 17 6 0 -3.418630 -0.215431 -1.772594 18 6 0 2.653129 -0.967863 1.079330 19 6 0 -5.274814 -0.964057 0.165424 20 6 0 -4.753954 -0.374363 -2.131862 21 6 0 -3.251897 2.459099 1.323209 22 6 0 2.408397 -1.239976 2.402976 23 6 0 -5.662016 -0.746226 -1.150363 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830414 3.583201 -0.386446 26 6 0 5.137019 -0.648849 1.222028 27 6 0 3.977542 -0.103110 -0.828220 28 6 0 6.339014 -0.258799 0.653341 29 6 0 5.174335 0.288116 -1.408397 30 6 0 6.362766 0.213444 -0.667800 31 6 0 7.599862 0.615081 -1.259180 32 1 0 -1.534428 -2.011543 1.065252 33 1 0 -0.322360 1.061077 1.186863 34 1 0 -1.753689 0.384201 1.997452 35 1 0 -0.131599 -2.137454 -1.653284 36 1 0 -1.793618 -2.675183 -1.333738 37 1 0 -0.427007 -3.514966 -0.574570 38 1 0 -0.980847 1.219568 -1.284084 39 1 0 -2.686649 0.069177 -2.520298 40 1 0 -5.989029 -1.252775 0.927820 41 1 0 -5.091584 -0.214697 -3.150122 42 1 0 -3.676779 2.036293 2.222536 43 1 0 3.091390 -1.215981 3.240745 44 1 0 -2.896509 4.326363 -1.168921 45 1 0 5.135844 -1.027301 2.239284 46 1 0 3.051008 -0.047962 -1.389666 47 1 0 7.261726 -0.321967 1.221127 48 1 0 5.196972 0.653297 -2.430213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549449 4.266677 6.301180 0.000000 5 N 4.998501 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058349 4.814244 7 N 5.872952 4.588787 6.345543 2.789693 1.350728 8 N 7.093362 4.630043 5.844629 4.735675 2.188317 9 N 9.346145 12.809379 15.674215 9.416353 11.074411 10 C 3.816986 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594280 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952537 4.121673 6.393138 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231268 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251134 9.942034 4.299518 5.631096 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881784 3.502211 5.730203 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042679 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618541 11.076302 5.078464 6.592809 25 C 7.018086 5.114134 6.190370 3.988368 2.087228 26 C 4.704354 8.721711 12.391807 6.453440 7.744187 27 C 4.966230 8.020056 10.981302 4.777289 6.647945 28 C 6.078596 9.989125 13.478924 7.367905 8.762624 29 C 6.285158 9.380333 12.188466 5.947644 7.806806 30 C 6.760332 10.287825 13.389301 7.153472 8.793016 31 C 8.185127 11.673839 14.635987 8.377115 10.031857 32 H 2.798066 2.367223 6.087577 3.310515 4.052876 33 H 3.247179 3.882279 7.411394 2.563247 2.075267 34 H 3.287750 2.290739 6.384075 3.356400 2.058564 35 H 4.398905 4.967609 6.937204 2.528890 5.178811 36 H 4.822861 3.933491 5.459599 3.119504 5.120608 37 H 3.893308 4.644337 7.088920 3.852117 5.911001 38 H 5.147884 4.565158 6.343341 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775813 3.076394 5.748171 4.832373 2.128834 43 H 2.450048 6.819391 11.102010 6.076141 6.608581 44 H 7.960981 6.115240 6.626648 4.581093 3.128377 45 H 4.437414 8.710376 12.648957 6.960795 8.004203 46 H 4.891120 7.384446 10.043438 3.838312 5.967089 47 H 6.783149 10.857419 14.481919 8.412186 9.682652 48 H 7.108837 9.847575 12.289218 6.102629 8.102266 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602347 10.692873 12.806756 0.000000 10 C 3.188374 2.945577 4.382085 10.300613 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563360 2.419066 3.596580 10.368416 1.549739 13 C 4.629672 3.311497 4.123604 11.727966 1.531760 14 C 3.005462 5.364708 6.864309 10.069056 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148112 4.289131 12.852693 2.570415 17 C 5.439415 3.597750 4.422977 12.081560 2.544528 18 C 1.375641 5.978855 7.786804 6.859393 4.379811 19 C 6.830557 5.038998 4.737017 14.141387 3.860864 20 C 6.781785 4.584296 4.858223 13.431669 3.839634 21 C 6.057996 2.199269 1.323619 12.342012 3.506260 22 C 2.314644 6.420115 7.938148 7.768883 4.752057 23 C 7.359680 5.197158 4.985767 14.380968 4.327050 24 C 2.448461 6.701752 8.668245 5.391895 5.480414 25 C 6.427173 1.323615 1.353480 11.816400 4.038948 26 C 3.734123 7.904372 9.791099 4.832196 6.778503 27 C 2.826802 6.481444 8.616059 4.833160 5.522542 28 C 4.869353 8.763190 10.732011 3.509613 7.872063 29 C 4.210898 7.499272 9.667668 3.510464 6.815538 30 C 5.062682 8.584796 10.678257 2.592191 7.890983 31 C 6.457319 9.717832 11.828623 1.163398 9.206847 32 H 3.327859 4.926118 5.931275 10.929369 2.141607 33 H 2.988716 2.716211 4.209844 9.397906 2.164734 34 H 4.010823 3.298573 3.917844 11.028683 2.202754 35 H 2.762645 5.290667 7.049919 9.266130 2.817749 36 H 4.039087 5.459048 6.746857 11.019572 2.762498 37 H 3.254068 6.374641 7.829185 10.141276 3.496985 38 H 3.749039 1.948288 4.036740 9.602969 1.929582 39 H 5.196857 3.505228 4.760678 11.354459 2.707597 40 H 7.575114 5.862127 5.262871 14.999659 4.724600 41 H 7.517904 5.176185 5.465378 13.819744 4.711254 42 H 6.393848 3.227006 2.153619 12.953705 3.906301 43 H 3.358371 7.254961 8.677315 7.739144 5.765304 44 H 7.140354 2.102550 2.149266 12.004772 4.873282 45 H 4.093169 8.329411 10.067586 5.636276 7.080750 46 H 2.450284 5.710620 7.898974 5.654725 4.728224 47 H 5.836453 9.726266 11.636729 3.489862 8.858520 48 H 4.844866 7.624369 9.842522 3.491386 7.138930 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395272 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400153 5.990749 5.397271 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515814 6.979310 5.317808 3.577567 25 C 5.569848 3.465016 4.005095 6.469058 6.135271 26 C 6.153295 6.670683 8.285593 6.582117 4.722030 27 C 5.198001 5.745987 6.965663 5.365449 4.114058 28 C 7.343013 7.795169 9.378954 7.654602 5.969861 29 C 6.559488 7.017162 8.230604 6.631977 5.499619 30 C 7.520443 7.949053 9.357855 7.679187 6.297676 31 C 8.893680 9.271043 10.651393 8.982488 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862895 4.219210 3.069578 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966311 2.862692 3.708377 6.236785 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797353 7.182832 6.978976 45 H 6.339490 6.861260 8.568463 6.881858 4.849369 46 H 4.542862 5.128374 6.104230 4.615523 3.705918 47 H 8.284971 8.708891 10.371853 8.626565 6.868453 48 H 7.024472 7.442823 8.469460 6.967823 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432146 4.094496 6.831755 4.141335 4.714042 22 C 6.644806 7.241500 1.373309 8.007154 8.521345 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876820 7.707783 1.467784 9.228713 9.083717 25 C 4.595897 4.086197 7.275295 5.192033 4.733793 26 C 9.103093 9.074951 2.508354 10.470054 10.447739 27 C 8.047293 7.457065 2.478027 9.345301 8.832445 28 C 10.288509 10.054783 3.777564 11.645448 11.437861 29 C 9.363071 8.615407 3.758024 10.640938 9.976632 30 C 10.408474 9.852929 4.267242 11.726639 11.228111 31 C 11.747820 11.061668 5.696008 13.049156 12.424063 32 H 2.755004 3.850923 4.315681 3.987155 4.823613 33 H 4.123104 4.469312 3.603012 5.447138 5.719567 34 H 2.910736 4.164713 4.700114 4.191951 5.160257 35 H 4.557895 3.809591 4.073062 5.580074 4.970281 36 H 3.372657 2.980543 5.339607 4.158625 3.833323 37 H 4.559699 4.612158 4.325547 5.527744 5.568753 38 H 3.982589 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338925 4.593252 7.099268 3.973353 5.092382 43 H 7.563119 8.277380 2.219313 8.917087 9.545818 44 H 5.476802 4.611390 7.992618 5.951921 5.145307 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267114 6.483123 2.664670 8.519205 7.846962 47 H 11.230665 11.092507 4.655797 12.597286 12.474848 48 H 9.689700 8.684224 4.627762 10.909238 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848520 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992572 0.000000 26 C 8.946702 3.031409 11.056983 1.403410 9.163919 27 C 7.966075 3.767666 9.666357 1.403456 7.754503 28 C 9.991059 4.412899 12.145603 2.424965 9.996026 29 C 9.120099 4.950963 10.888661 2.425607 8.716534 30 C 10.072181 5.213360 12.072665 2.799706 9.795355 31 C 11.306184 6.618454 13.332007 4.228498 10.879433 32 H 4.796131 4.234465 4.852521 5.688890 5.923526 33 H 3.248883 3.772374 6.102532 4.616817 3.889311 34 H 2.646589 4.486130 5.144087 5.965881 4.132300 35 H 6.302703 4.869321 5.724855 4.861524 6.450920 36 H 5.962113 5.803429 4.326547 6.374320 6.414021 37 H 6.875392 4.699030 5.950023 5.372808 7.496380 38 H 3.673157 5.579493 5.078934 5.530396 3.132637 39 H 4.561115 7.204999 3.375561 7.307938 4.113679 40 H 4.628847 8.526020 2.163879 9.961500 5.923749 41 H 5.526692 9.388174 2.146381 9.745324 5.212947 42 H 1.080777 6.913455 4.802086 8.234479 3.148975 43 H 7.577628 1.081162 9.804316 2.946047 8.441352 44 H 3.134277 8.478479 5.777502 8.573192 1.081169 45 H 9.129533 2.740618 11.320887 2.164256 9.571439 46 H 7.305590 4.027155 8.744234 2.147713 6.984476 47 H 10.875707 5.078809 13.146371 3.409895 10.940105 48 H 9.419792 5.892397 11.023352 3.410798 8.786367 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510983 8.385685 33 H 5.721005 4.889279 6.811800 6.127519 6.989218 34 H 7.010729 6.408502 8.228725 7.720528 8.544564 35 H 6.183987 4.658790 7.121706 5.839203 6.976724 36 H 7.659745 6.338564 8.713616 7.572257 8.678378 37 H 6.511587 5.577199 7.608511 6.821563 7.746661 38 H 6.870215 5.151981 7.714891 6.226501 7.437792 39 H 8.702319 6.877809 9.572991 7.942250 9.238208 40 H 11.146310 10.185183 12.371094 11.508820 12.540441 41 H 11.132317 9.362303 12.046861 10.424754 11.728059 42 H 9.267903 8.513095 10.394515 9.725328 10.605154 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747150 8.184674 10.470876 9.027918 10.144033 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303230 3.305282 0.000000 34 H 9.906961 2.580050 1.778741 0.000000 35 H 8.216280 3.061735 4.281755 4.724171 0.000000 36 H 9.953334 2.502549 4.741062 4.523080 1.775829 37 H 9.052989 2.485091 4.904464 4.855809 1.774381 38 H 8.602011 4.033101 2.562089 3.473270 3.482402 39 H 10.377897 4.302694 4.507413 4.623822 3.485573 40 H 13.889918 4.520850 6.126349 4.664967 6.461752 41 H 12.858343 5.800982 6.571342 6.164231 5.526208 42 H 11.887170 4.723764 3.643596 2.545260 6.708982 43 H 6.627854 5.173382 4.588803 5.251775 5.931972 44 H 11.133533 6.856810 4.778918 5.183879 7.047004 45 H 4.583455 6.843947 5.938089 7.036794 6.643077 46 H 4.598775 5.559541 4.387263 5.894442 3.816341 47 H 2.672886 8.958308 7.709237 9.076290 8.137535 48 H 2.673324 8.039365 6.611546 8.245502 6.065111 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120407 4.662394 2.400289 0.000000 40 H 4.973868 6.189569 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196078 7.014363 4.497941 5.229185 4.223832 43 H 6.849706 5.676361 6.556606 8.259963 9.370431 44 H 7.089794 8.242459 3.651739 4.471453 6.714669 45 H 7.968654 6.712046 7.407863 9.222109 11.204176 46 H 5.511426 4.978060 4.227721 5.849167 9.409813 47 H 9.698671 8.516829 8.751709 10.635856 13.286645 48 H 7.819807 7.242027 6.308702 7.905744 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431050 7.577740 0.000000 44 H 5.418924 4.165960 9.274571 0.000000 45 H 11.589059 9.329963 2.284364 10.237005 0.000000 46 H 8.332395 7.915506 4.775627 7.386230 4.298247 47 H 13.104334 11.234549 4.719091 11.424055 2.460389 48 H 10.350172 10.114554 6.331464 8.977009 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214094618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671221510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1455 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 2.96D-15 for 263 162. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000955 -0.000001558 -0.000001240 2 9 0.000000647 -0.000000940 0.000000739 3 9 -0.000000632 0.000000909 0.000002144 4 8 -0.000000470 0.000000717 0.000000361 5 7 0.000000247 -0.000000443 0.000001795 6 7 0.000000139 -0.000000228 -0.000001101 7 7 0.000000094 0.000000306 0.000002269 8 7 0.000000462 -0.000000096 0.000003385 9 7 -0.000000587 0.000000872 -0.000002728 10 6 -0.000000002 0.000000024 0.000000586 11 6 0.000000121 -0.000000109 -0.000000510 12 6 0.000000448 -0.000000544 0.000000939 13 6 -0.000000150 0.000000314 0.000000891 14 6 -0.000000365 0.000000447 -0.000001089 15 6 0.000000279 -0.000000505 -0.000000939 16 6 0.000000219 -0.000000257 0.000001252 17 6 -0.000000719 0.000001050 0.000001152 18 6 0.000000427 -0.000000638 -0.000001501 19 6 -0.000000003 -0.000000019 0.000001441 20 6 -0.000000861 0.000001220 0.000001645 21 6 0.000000553 -0.000000754 0.000002672 22 6 0.000000953 -0.000001356 -0.000001611 23 6 -0.000000298 0.000000751 0.000001716 24 6 0.000000162 -0.000000387 -0.000001821 25 6 -0.000000319 -0.000000006 0.000003152 26 6 0.000000470 -0.000000782 -0.000002315 27 6 -0.000000336 0.000000410 -0.000001510 28 6 0.000000262 -0.000000479 -0.000002556 29 6 -0.000000476 0.000000707 -0.000001716 30 6 -0.000000202 0.000000280 -0.000002282 31 6 -0.000000561 0.000000532 -0.000002484 32 1 0.000000373 -0.000000594 -0.000000523 33 1 0.000000465 -0.000000665 0.000000753 34 1 0.000000737 -0.000001145 0.000000900 35 1 -0.000000639 0.000000928 -0.000001129 36 1 -0.000000548 0.000000757 -0.000000804 37 1 -0.000000259 0.000000318 -0.000001791 38 1 -0.000000429 0.000000735 0.000001095 39 1 -0.000000918 0.000001437 0.000001101 40 1 0.000000359 -0.000000449 0.000001609 41 1 -0.000001186 0.000001826 0.000001859 42 1 0.000000821 -0.000001213 0.000002608 43 1 0.000001247 -0.000001863 -0.000001848 44 1 -0.000000347 0.000000651 0.000003577 45 1 0.000000825 -0.000001368 -0.000002491 46 1 -0.000000509 0.000000731 -0.000001149 47 1 0.000000460 -0.000000810 -0.000002926 48 1 -0.000000907 0.000001286 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003577 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000036 Search for a local minimum. Step number 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 119 DE= -1.27D-11 DEPred=-1.26D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.47524907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. 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 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000206 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.218973D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626065 2 9 0 -3.561105 -1.002401 1.756601 3 9 0 -6.955656 -0.902759 -1.472360 4 8 0 -0.769955 0.268937 -1.209494 5 7 0 -2.130610 1.985610 0.760055 6 7 0 1.554260 -1.071638 0.258287 7 7 0 -1.849544 2.695010 -0.354494 8 7 0 -3.718466 3.485808 0.630251 9 7 0 8.607263 0.942474 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586282 0.302045 12 6 0 -1.374058 0.792762 1.062278 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802690 -2.538975 -0.892604 15 6 0 0.487234 -1.411449 0.912907 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418638 -0.215444 -1.772592 18 6 0 2.653126 -0.967872 1.079331 19 6 0 -5.274816 -0.964049 0.165441 20 6 0 -4.753965 -0.374373 -2.131852 21 6 0 -3.251870 2.459118 1.323190 22 6 0 2.408396 -1.239993 2.402975 23 6 0 -5.662024 -0.746225 -1.150346 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830388 3.583199 -0.386479 26 6 0 5.137019 -0.648893 1.222016 27 6 0 3.977528 -0.103056 -0.828198 28 6 0 6.339013 -0.258830 0.653334 29 6 0 5.174319 0.288182 -1.408370 30 6 0 6.362757 0.213468 -0.667787 31 6 0 7.599851 0.615119 -1.259163 32 1 0 -1.534433 -2.011545 1.065256 33 1 0 -0.322348 1.061070 1.186842 34 1 0 -1.753680 0.384209 1.997439 35 1 0 -0.131603 -2.137480 -1.653278 36 1 0 -1.793625 -2.675199 -1.333731 37 1 0 -0.427019 -3.514983 -0.574555 38 1 0 -0.980843 1.219546 -1.284104 39 1 0 -2.686660 0.069155 -2.520301 40 1 0 -5.989027 -1.252759 0.927843 41 1 0 -5.091599 -0.214712 -3.150111 42 1 0 -3.676750 2.036326 2.222524 43 1 0 3.091390 -1.215998 3.240744 44 1 0 -2.896480 4.326355 -1.168960 45 1 0 5.135850 -1.027390 2.239255 46 1 0 3.050989 -0.047876 -1.389633 47 1 0 7.261730 -0.322032 1.221108 48 1 0 5.196950 0.653405 -2.430170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459427 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058349 4.814230 7 N 5.872968 4.588792 6.345545 2.789690 1.350728 8 N 7.093376 4.630059 5.844647 4.735677 2.188316 9 N 9.346143 12.809362 15.674217 9.416346 11.074368 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594295 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121675 6.393146 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618674 3.615665 2.750860 3.594156 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881797 3.502226 5.730214 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078465 6.592788 25 C 7.018101 5.114144 6.190379 3.988367 2.087227 26 C 4.704354 8.721704 12.391808 6.453448 7.744188 27 C 4.966228 8.020037 10.981301 4.777275 6.647889 28 C 6.078595 9.989116 13.478926 7.367910 8.762615 29 C 6.285156 9.380313 12.188467 5.947631 7.806748 30 C 6.760330 10.287810 13.389303 7.153468 8.792980 31 C 8.185126 11.673823 14.635989 8.377109 10.031817 32 H 2.798064 2.367220 6.087574 3.310515 4.052879 33 H 3.247195 3.882278 7.411394 2.563251 2.075267 34 H 3.287763 2.290737 6.384069 3.356400 2.058564 35 H 4.398899 4.967611 6.937216 2.528889 5.178810 36 H 4.822856 3.933496 5.459608 3.119499 5.120610 37 H 3.893296 4.644336 7.088926 3.852117 5.911001 38 H 5.147897 4.565161 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375711 42 H 5.775826 3.076414 5.748184 4.832377 2.128835 43 H 2.450050 6.819383 11.102008 6.076152 6.608585 44 H 7.960996 6.115250 6.626658 4.581091 3.128377 45 H 4.437414 8.710373 12.648958 6.960809 8.004227 46 H 4.891118 7.384422 10.043436 3.838285 5.967008 47 H 6.783149 10.857413 14.481922 8.412195 9.682656 48 H 7.108835 9.847552 12.289218 6.102607 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692827 12.806696 0.000000 10 C 3.188369 2.945576 4.382090 10.300602 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368385 1.549739 13 C 4.629670 3.311498 4.123616 11.727960 1.531760 14 C 3.005468 5.364706 6.864317 10.069072 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289148 12.852684 2.570415 17 C 5.439417 3.597749 4.422988 12.081561 2.544528 18 C 1.375640 5.978845 7.786791 6.859392 4.379809 19 C 6.830554 5.039001 4.737036 14.141380 3.860864 20 C 6.781788 4.584296 4.858237 13.431673 3.839634 21 C 6.057982 2.199269 1.323620 12.341959 3.506265 22 C 2.314645 6.420120 7.938147 7.768881 4.752061 23 C 7.359680 5.197160 4.985784 14.380968 4.327050 24 C 2.448461 6.701732 8.668219 5.391895 5.480408 25 C 6.427159 1.323615 1.353479 11.816345 4.038950 26 C 3.734120 7.904375 9.791096 4.832196 6.778505 27 C 2.826806 6.481384 8.615994 4.833160 5.522525 28 C 4.869352 8.763183 10.731996 3.509613 7.872062 29 C 4.210901 7.499208 9.667596 3.510463 6.815521 30 C 5.062683 8.584759 10.678210 2.592191 7.890974 31 C 6.457319 9.717790 11.828568 1.163398 9.206837 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988698 2.716212 4.209841 9.397869 2.164734 34 H 4.010811 3.298573 3.917844 11.028653 2.202753 35 H 2.762650 5.290664 7.049926 9.266146 2.817750 36 H 4.039092 5.459046 6.746870 11.019587 2.762498 37 H 3.254078 6.374639 7.829193 10.141303 3.496985 38 H 3.749033 1.948284 4.036741 9.602948 1.929583 39 H 5.196861 3.505224 4.760685 11.354464 2.707596 40 H 7.575110 5.862132 5.262892 14.999650 4.724600 41 H 7.517908 5.176184 5.465390 13.819753 4.711254 42 H 6.393836 3.227006 2.153618 12.953653 3.906308 43 H 3.358371 7.254967 8.677314 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004713 4.873283 45 H 4.093163 8.329437 10.067609 5.636277 7.080757 46 H 2.450291 5.710531 7.898884 5.654725 4.728198 47 H 5.836450 9.726273 11.636729 3.489862 8.858522 48 H 4.844870 7.624281 9.842424 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400163 5.990756 5.397270 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317815 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153292 6.670683 8.285594 6.582110 4.722028 27 C 5.198005 5.745943 6.965653 5.365476 4.114060 28 C 7.343012 7.795162 9.378954 7.654600 5.969860 29 C 6.559492 7.017118 8.230594 6.632003 5.499621 30 C 7.520444 7.949026 9.357850 7.679200 6.297676 31 C 8.893682 9.271013 10.651387 8.982503 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966319 2.862693 3.708389 6.236796 5.562465 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339483 6.861278 8.568468 6.881837 4.849364 46 H 4.542869 5.128311 6.104215 4.615566 3.705922 47 H 8.284968 8.708894 10.371855 8.626556 6.868450 48 H 7.024478 7.442766 8.469446 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432160 4.094504 6.831742 4.141349 4.714051 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083720 25 C 4.595906 4.086201 7.275285 5.192043 4.733799 26 C 9.103090 9.074956 2.508353 10.470052 10.447744 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288505 10.054788 3.777563 11.645446 11.437866 29 C 9.363058 8.615405 3.758024 10.640929 9.976634 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747810 11.061670 5.696007 13.049150 12.424067 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910731 4.164709 4.700104 4.191946 5.160252 35 H 4.557901 3.809601 4.073064 5.580082 4.970292 36 H 3.372663 2.980547 5.339609 4.158634 3.833329 37 H 4.559701 4.612162 4.325553 5.527748 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338941 4.593261 7.099255 3.973369 5.092392 43 H 7.563115 8.277385 2.219312 8.917082 9.545821 44 H 5.476811 4.611395 7.992608 5.951931 5.145314 45 H 9.243343 9.483324 2.740965 10.615398 10.832426 46 H 7.267097 6.483117 2.664670 8.519193 7.846961 47 H 11.230663 11.092514 4.655797 12.597285 12.474855 48 H 9.689685 8.684219 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848495 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229298 7.992549 0.000000 26 C 8.946699 3.031410 11.056984 1.403410 9.163920 27 C 7.966015 3.767662 9.666354 1.403456 7.754439 28 C 9.991045 4.412899 12.145604 2.424964 9.996015 29 C 9.120035 4.950960 10.888659 2.425607 8.716463 30 C 10.072139 5.213358 12.072664 2.799705 9.795312 31 C 11.306136 6.618451 13.332007 4.228497 10.879382 32 H 4.796139 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772377 6.102532 4.616796 3.889311 34 H 2.646589 4.486131 5.144082 5.965865 4.132300 35 H 6.302709 4.869319 5.724865 4.861530 6.450921 36 H 5.962124 5.803428 4.326555 6.374326 6.414025 37 H 6.875399 4.699026 5.950028 5.372820 7.496382 38 H 3.673157 5.579501 5.078937 5.530389 3.132635 39 H 4.561119 7.205006 3.375561 7.307943 4.113679 40 H 4.628862 8.526013 2.163880 9.961493 5.923760 41 H 5.526699 9.388179 2.146381 9.745330 5.212952 42 H 1.080777 6.913453 4.802099 8.234454 3.148975 43 H 7.577627 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478482 5.777512 8.573169 1.081169 45 H 9.129554 2.740622 11.320889 2.164255 9.571466 46 H 7.305508 4.027151 8.744228 2.147713 6.984384 47 H 10.875706 5.078810 13.146373 3.409895 10.940110 48 H 9.419706 5.892392 11.023349 3.410798 8.786269 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721005 4.889224 6.811792 6.127465 6.989185 34 H 7.010729 6.408463 8.228719 7.720488 8.544539 35 H 6.183979 4.658819 7.121704 5.839232 6.976738 36 H 7.659739 6.338588 8.713614 7.572281 8.678390 37 H 6.511579 5.577241 7.608511 6.821605 7.746683 38 H 6.870222 5.151949 7.714893 6.226468 7.437775 39 H 8.702327 6.877810 9.573000 7.942251 9.238213 40 H 11.146305 10.185172 12.371089 11.508809 12.540432 41 H 11.132325 9.362309 12.046869 10.424761 11.728067 42 H 9.267899 8.513039 10.394499 9.725267 10.605112 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747152 8.184607 10.470866 9.027843 10.143988 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303195 3.305283 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053014 2.485090 4.904461 4.855809 1.774381 38 H 8.601992 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302692 4.507414 4.623818 3.485582 40 H 13.889909 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800979 6.571343 6.164226 5.526220 42 H 11.887123 4.723775 3.643593 2.545261 6.708991 43 H 6.627848 5.173382 4.588808 5.251778 5.931969 44 H 11.133480 6.856812 4.778917 5.183878 7.047004 45 H 4.583455 6.843940 5.938111 7.036811 6.643055 46 H 4.598775 5.559548 4.387184 5.894387 3.816392 47 H 2.672886 8.958305 7.709240 9.076293 8.137525 48 H 2.673323 8.039371 6.611476 8.245450 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662398 2.400290 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736813 2.502194 4.302630 42 H 6.196094 7.014374 4.497943 5.229191 4.223850 43 H 6.849705 5.676358 6.556616 8.259971 9.370423 44 H 7.089796 8.242460 3.651737 4.471454 6.714681 45 H 7.968634 6.712016 7.407882 9.222118 11.204173 46 H 5.511464 4.978124 4.227666 5.849164 9.409800 47 H 9.698662 8.516819 8.751718 10.635865 13.286641 48 H 7.819842 7.242085 6.308653 7.905743 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418930 4.165960 9.274576 0.000000 45 H 11.589065 9.329981 2.284375 10.237033 0.000000 46 H 8.332398 7.915431 4.775618 7.386134 4.298246 47 H 13.104344 11.234546 4.719094 11.424061 2.460390 48 H 10.350178 10.114474 6.331455 8.976905 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215093452 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672220770 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 183. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2451 946. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001004 -0.000001368 -0.000001123 2 9 0.000000659 -0.000000954 0.000000845 3 9 -0.000000548 0.000000912 0.000002153 4 8 -0.000000412 0.000000635 0.000000579 5 7 0.000000325 -0.000000394 0.000002256 6 7 -0.000000003 -0.000000110 -0.000001250 7 7 -0.000000231 0.000000017 0.000002129 8 7 0.000000161 -0.000000676 0.000003342 9 7 -0.000000643 0.000000819 -0.000002714 10 6 -0.000000112 0.000000089 0.000000346 11 6 0.000000072 -0.000000235 -0.000000538 12 6 0.000000411 -0.000000633 0.000001020 13 6 -0.000000268 0.000000255 0.000000948 14 6 -0.000000378 0.000000540 -0.000001099 15 6 0.000000427 -0.000000616 -0.000000981 16 6 0.000000192 -0.000000167 0.000000855 17 6 -0.000000541 0.000001009 0.000001341 18 6 0.000000328 -0.000000671 -0.000001523 19 6 0.000000169 -0.000000044 0.000001576 20 6 -0.000000740 0.000001297 0.000001554 21 6 0.000000602 -0.000000621 0.000002572 22 6 0.000000847 -0.000001513 -0.000001522 23 6 -0.000000555 0.000000674 0.000001825 24 6 0.000000218 -0.000000300 -0.000001769 25 6 0.000000082 0.000000696 0.000003178 26 6 0.000000607 -0.000000756 -0.000002237 27 6 -0.000000235 0.000000422 -0.000001690 28 6 0.000000260 -0.000000382 -0.000002727 29 6 -0.000000338 0.000000682 -0.000001719 30 6 -0.000000170 0.000000281 -0.000002301 31 6 -0.000000726 0.000000507 -0.000002367 32 1 0.000000415 -0.000000581 -0.000000532 33 1 0.000000500 -0.000000680 0.000000740 34 1 0.000000813 -0.000001074 0.000000909 35 1 -0.000000652 0.000000907 -0.000001129 36 1 -0.000000514 0.000000765 -0.000000789 37 1 -0.000000259 0.000000315 -0.000001786 38 1 -0.000000484 0.000000709 0.000001066 39 1 -0.000000982 0.000001447 0.000001064 40 1 0.000000322 -0.000000450 0.000001576 41 1 -0.000001201 0.000001836 0.000001805 42 1 0.000000964 -0.000001192 0.000002486 43 1 0.000001211 -0.000001901 -0.000001809 44 1 -0.000000378 0.000000706 0.000003532 45 1 0.000000843 -0.000001324 -0.000002484 46 1 -0.000000550 0.000000692 -0.000001168 47 1 0.000000419 -0.000000799 -0.000002889 48 1 -0.000000928 0.000001228 -0.000001553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003532 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000060 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= 1.82D-12 DEPred=-1.22D-11 R=-1.49D-01 Trust test=-1.49D-01 RLast= 9.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.69554082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005358 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 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-0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000054 0.000004 NO Predicted change in Energy=-3.286604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641723 2.626066 2 9 0 -3.561116 -1.002419 1.756587 3 9 0 -6.955641 -0.902767 -1.472400 4 8 0 -0.769950 0.268972 -1.209469 5 7 0 -2.130636 1.985608 0.760093 6 7 0 1.554266 -1.071630 0.258285 7 7 0 -1.849571 2.695028 -0.354443 8 7 0 -3.718517 3.485780 0.630291 9 7 0 8.607283 0.942398 -1.740293 10 6 0 -1.496287 -0.218672 -0.105495 11 6 0 -0.874460 -1.586267 0.302042 12 6 0 -1.374074 0.792763 1.062304 13 6 0 -2.971536 -0.418614 -0.465980 14 6 0 -0.802679 -2.538947 -0.892617 15 6 0 0.487239 -1.411433 0.912905 16 6 0 -3.933905 -0.794990 0.471484 17 6 0 -3.418626 -0.215422 -1.772595 18 6 0 2.653131 -0.967858 1.079329 19 6 0 -5.274814 -0.964063 0.165414 20 6 0 -4.753948 -0.374356 -2.131868 21 6 0 -3.251911 2.459089 1.323221 22 6 0 2.408398 -1.239967 2.402976 23 6 0 -5.662012 -0.746226 -1.150374 24 6 0 3.939749 -0.572673 0.493811 25 6 0 -2.830427 3.583203 -0.386425 26 6 0 5.137017 -0.648819 1.222036 27 6 0 3.977551 -0.103146 -0.828235 28 6 0 6.339014 -0.258776 0.653347 29 6 0 5.174345 0.288073 -1.408415 30 6 0 6.362772 0.213430 -0.667807 31 6 0 7.599868 0.615060 -1.259190 32 1 0 -1.534425 -2.011542 1.065249 33 1 0 -0.322367 1.061080 1.186875 34 1 0 -1.753695 0.384195 1.997459 35 1 0 -0.131596 -2.137439 -1.653288 36 1 0 -1.793614 -2.675173 -1.333744 37 1 0 -0.427000 -3.514956 -0.574580 38 1 0 -0.980849 1.219580 -1.284072 39 1 0 -2.686644 0.069192 -2.520296 40 1 0 -5.989030 -1.252787 0.927806 41 1 0 -5.091576 -0.214685 -3.150128 42 1 0 -3.676794 2.036276 2.222545 43 1 0 3.091390 -1.215973 3.240746 44 1 0 -2.896522 4.326370 -1.168896 45 1 0 5.135839 -1.027240 2.239304 46 1 0 3.051020 -0.048021 -1.389689 47 1 0 7.261721 -0.321920 1.221141 48 1 0 5.196986 0.653224 -2.430240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549441 4.266676 6.301180 0.000000 5 N 4.998492 3.459419 6.050406 2.945756 0.000000 6 N 2.562240 5.330744 8.685753 3.058349 4.814252 7 N 5.872943 4.588785 6.345542 2.789694 1.350728 8 N 7.093353 4.630038 5.844624 4.735674 2.188317 9 N 9.346145 12.809387 15.674214 9.416357 11.074436 10 C 3.816981 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594272 2.913393 6.360301 2.408375 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826774 14 C 3.952541 4.121671 6.393135 2.825929 4.996651 15 C 1.749683 4.155510 7.832297 2.984754 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326680 17 C 6.231266 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251139 9.942035 4.299516 5.631101 19 C 6.550697 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139678 4.562306 21 C 5.881775 3.502207 5.730200 4.167884 1.341102 22 C 1.712961 6.009105 10.139895 5.042673 5.805706 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618547 11.076302 5.078464 6.592821 25 C 7.018077 5.114132 6.190369 3.988369 2.087228 26 C 4.704354 8.721714 12.391806 6.453435 7.744184 27 C 4.966231 8.020068 10.981303 4.777299 6.647980 28 C 6.078596 9.989129 13.478923 7.367901 8.762626 29 C 6.285159 9.380345 12.188467 5.947654 7.806843 30 C 6.760333 10.287833 13.389301 7.153475 8.793036 31 C 8.185128 11.673847 14.635986 8.377118 10.031880 32 H 2.798067 2.367224 6.087579 3.310515 4.052875 33 H 3.247168 3.882280 7.411394 2.563246 2.075267 34 H 3.287742 2.290740 6.384077 3.356399 2.058563 35 H 4.398909 4.967607 6.937198 2.528891 5.178812 36 H 4.822864 3.933486 5.459594 3.119507 5.120608 37 H 3.893316 4.644336 7.088918 3.852118 5.911001 38 H 5.147876 4.565158 6.343340 0.976575 2.467270 39 H 6.424907 4.494973 4.501902 2.330643 3.839629 40 H 6.968562 2.577660 2.611099 5.841445 5.040093 41 H 8.343924 5.199874 2.600570 4.761988 5.375713 42 H 5.775806 3.076389 5.748167 4.832372 2.128834 43 H 2.450048 6.819396 11.102011 6.076135 6.608578 44 H 7.960972 6.115238 6.626646 4.581095 3.128378 45 H 4.437414 8.710376 12.648957 6.960786 8.004185 46 H 4.891122 7.384461 10.043440 3.838330 5.967141 47 H 6.783149 10.857421 14.481917 8.412180 9.682646 48 H 7.108839 9.847590 12.289219 6.102644 8.102316 6 7 8 9 10 6 N 0.000000 7 N 5.113634 0.000000 8 N 6.979300 2.255649 0.000000 9 N 7.602346 10.692899 12.806788 0.000000 10 C 3.188377 2.945578 4.382083 10.300619 0.000000 11 C 2.483038 4.439741 5.824265 10.023409 1.556622 12 C 3.563367 2.419066 3.596580 10.368434 1.549739 13 C 4.629674 3.311497 4.123601 11.727970 1.531759 14 C 3.005459 5.364709 6.864306 10.069046 2.546435 15 C 1.297128 4.891817 6.461498 8.860874 2.528674 16 C 5.499273 4.148111 4.289126 12.852699 2.570415 17 C 5.439414 3.597750 4.422973 12.081559 2.544528 18 C 1.375641 5.978859 7.786811 6.859393 4.379813 19 C 6.830558 5.038997 4.737011 14.141390 3.860863 20 C 6.781784 4.584295 4.858219 13.431667 3.839633 21 C 6.058004 2.199269 1.323619 12.342040 3.506259 22 C 2.314644 6.420112 7.938147 7.768885 4.752056 23 C 7.359680 5.197157 4.985762 14.380968 4.327049 24 C 2.448461 6.701763 8.668259 5.391895 5.480417 25 C 6.427181 1.323615 1.353480 11.816430 4.038948 26 C 3.734125 7.904366 9.791096 4.832195 6.778502 27 C 2.826800 6.481482 8.616099 4.833159 5.522554 28 C 4.869355 8.763191 10.732015 3.509612 7.872063 29 C 4.210896 7.499312 9.667711 3.510463 6.815549 30 C 5.062682 8.584817 10.678282 2.592190 7.890989 31 C 6.457318 9.717856 11.828652 1.163398 9.206853 32 H 3.327858 4.926118 5.931273 10.929367 2.141607 33 H 2.988726 2.716211 4.209845 9.397928 2.164734 34 H 4.010831 3.298573 3.917844 11.028701 2.202754 35 H 2.762642 5.290668 7.049917 9.266120 2.817749 36 H 4.039085 5.459050 6.746854 11.019562 2.762499 37 H 3.254062 6.374642 7.829182 10.141260 3.496985 38 H 3.749042 1.948290 4.036741 9.602981 1.929582 39 H 5.196856 3.505228 4.760676 11.354457 2.707597 40 H 7.575117 5.862126 5.262866 14.999664 4.724600 41 H 7.517902 5.176184 5.465373 13.819740 4.711254 42 H 6.393856 3.227005 2.153619 12.953733 3.906299 43 H 3.358371 7.254957 8.677314 7.739147 5.765302 44 H 7.140362 2.102551 2.149266 12.004803 4.873283 45 H 4.093173 8.329390 10.067566 5.636274 7.080745 46 H 2.450279 5.710678 7.899032 5.654724 4.728242 47 H 5.836454 9.726257 11.636723 3.489861 8.858517 48 H 4.844863 7.624425 9.842582 3.491385 7.138945 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904933 3.062968 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834936 4.485685 17 C 3.557543 3.637757 1.395858 3.607812 4.888572 18 C 3.664766 4.395277 5.858885 4.277793 2.217103 19 C 4.446225 4.371112 2.449747 4.857950 5.827532 20 C 4.737412 4.794627 2.440110 4.672658 6.149489 21 C 4.802081 2.524082 3.400151 5.990746 5.397272 22 C 3.912928 4.498498 6.152172 4.781140 2.437327 23 C 5.073050 5.064666 2.795423 5.185885 6.520193 24 C 4.923491 5.515824 6.979312 5.317804 3.577567 25 C 5.569849 3.465016 4.005094 6.469058 6.135272 26 C 6.153297 6.670681 8.285592 6.582122 4.722031 27 C 5.197999 5.746015 6.965670 5.365433 4.114057 28 C 7.343014 7.795172 9.378954 7.654604 5.969862 29 C 6.559486 7.017190 8.230611 6.631960 5.499618 30 C 7.520442 7.949069 9.357858 7.679180 6.297675 31 C 8.893679 9.271060 10.651396 8.982479 7.708058 32 H 1.094942 2.808887 2.635786 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185114 2.616074 34 H 2.744124 1.088832 2.862896 4.219210 3.069580 35 H 2.163088 4.183811 3.525524 1.090954 2.737770 36 H 2.169414 4.235994 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728836 39 H 3.740340 3.883480 2.130571 3.605697 4.904351 40 H 5.163488 5.049770 3.426916 5.645032 6.478229 41 H 5.619856 5.707833 3.426486 5.375238 7.004543 42 H 4.966309 2.862691 3.708374 6.236781 5.562466 43 H 4.949855 5.359197 7.150850 5.830842 3.498378 44 H 6.419632 4.447750 4.797352 7.182833 6.978977 45 H 6.339494 6.861247 8.568460 6.881873 4.849373 46 H 4.542857 5.128415 6.104241 4.615494 3.705915 47 H 8.284973 8.708887 10.371850 8.626571 6.868454 48 H 7.024468 7.442860 8.469469 6.967799 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617281 6.750249 0.000000 19 C 1.385749 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432142 4.094494 6.831762 4.141331 4.714039 22 C 6.644808 7.241498 1.373309 8.007156 8.521344 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876824 7.707782 1.467784 9.228716 9.083716 25 C 4.595895 4.086196 7.275301 5.192031 4.733791 26 C 9.103094 9.074948 2.508354 10.470055 10.447737 27 C 8.047301 7.457067 2.478027 9.345307 8.832446 28 C 10.288511 10.054780 3.777564 11.645450 11.437858 29 C 9.363079 8.615409 3.758025 10.640944 9.976633 30 C 10.408479 9.852929 4.267243 11.726642 11.228109 31 C 11.747825 11.061668 5.696008 13.049159 12.424061 32 H 2.755006 3.850924 4.315681 3.987157 4.823615 33 H 4.123104 4.469311 3.603019 5.447139 5.719567 34 H 2.910738 4.164715 4.700120 4.191953 5.160258 35 H 4.557892 3.809586 4.073061 5.580069 4.970276 36 H 3.372652 2.980543 5.339606 4.158620 3.833320 37 H 4.559698 4.612157 4.325544 5.527742 5.568752 38 H 3.982588 2.870652 4.855550 5.030650 4.182783 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648184 1.083839 3.414479 41 H 3.846171 2.167109 8.856414 3.404110 1.084593 42 H 3.338920 4.593249 7.099276 3.973348 5.092378 43 H 7.563121 8.277378 2.219313 8.917089 9.545817 44 H 5.476800 4.611390 7.992623 5.951919 5.145306 45 H 9.243342 9.483314 2.740967 10.615399 10.832418 46 H 7.267125 6.483129 2.664670 8.519213 7.846965 47 H 11.230664 11.092503 4.655797 12.597286 12.474844 48 H 9.689711 8.684228 4.627762 10.909245 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711826 8.831851 0.000000 24 C 7.848533 2.536775 9.743064 0.000000 25 C 2.089060 7.647811 5.229288 7.992584 0.000000 26 C 8.946700 3.031408 11.056982 1.403410 9.163914 27 C 7.966112 3.767669 9.666360 1.403456 7.754543 28 C 9.991064 4.412899 12.145602 2.424965 9.996027 29 C 9.120139 4.950966 10.888663 2.425607 8.716577 30 C 10.072204 5.213362 12.072665 2.799706 9.795378 31 C 11.306211 6.618455 13.332007 4.228497 10.879460 32 H 4.796128 4.234465 4.852523 5.688890 5.923525 33 H 3.248884 3.772372 6.102533 4.616830 3.889312 34 H 2.646589 4.486130 5.144089 5.965891 4.132301 35 H 6.302701 4.869323 5.724849 4.861521 6.450921 36 H 5.962109 5.803430 4.326542 6.374317 6.414022 37 H 6.875389 4.699031 5.950021 5.372801 7.496381 38 H 3.673157 5.579488 5.078933 5.530400 3.132638 39 H 4.561114 7.204995 3.375561 7.307936 4.113679 40 H 4.628844 8.526024 2.163879 9.961504 5.923747 41 H 5.526689 9.388172 2.146381 9.745321 5.212946 42 H 1.080777 6.913457 4.802082 8.234492 3.148975 43 H 7.577627 1.081162 9.804317 2.946048 8.441348 44 H 3.134277 8.478476 5.777501 8.573204 1.081169 45 H 9.129515 2.740616 11.320886 2.164256 9.571417 46 H 7.305643 4.027158 8.744238 2.147713 6.984536 47 H 10.875702 5.078808 13.146369 3.409895 10.940096 48 H 9.419845 5.892400 11.023356 3.410798 8.786428 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.811002 6.132629 8.076688 7.510981 8.385684 33 H 5.721002 4.889314 6.811803 6.127553 6.989237 34 H 7.010728 6.408528 8.228729 7.720554 8.544579 35 H 6.183993 4.658771 7.121709 5.839185 6.976717 36 H 7.659750 6.338549 8.713618 7.572242 8.678371 37 H 6.511594 5.577173 7.608512 6.821537 7.746648 38 H 6.870210 5.152002 7.714889 6.226522 7.437801 39 H 8.702314 6.877810 9.572987 7.942250 9.238206 40 H 11.146312 10.185190 12.371097 11.508827 12.540445 41 H 11.132314 9.362302 12.046856 10.424752 11.728055 42 H 9.267903 8.513130 10.394520 9.725365 10.605177 43 H 2.929410 4.310484 4.261211 5.311831 5.293573 44 H 9.747144 8.184714 10.470876 9.027962 10.144056 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784547 0.000000 33 H 8.303251 3.305281 0.000000 34 H 9.906977 2.580049 1.778741 0.000000 35 H 8.216271 3.061735 4.281757 4.724172 0.000000 36 H 9.953326 2.502549 4.741063 4.523079 1.775829 37 H 9.052974 2.485092 4.904465 4.855809 1.774381 38 H 8.602021 4.033101 2.562089 3.473270 3.482403 39 H 10.377895 4.302696 4.507413 4.623823 3.485569 40 H 13.889922 4.520852 6.126350 4.664968 6.461747 41 H 12.858338 5.800984 6.571342 6.164233 5.526202 42 H 11.887196 4.723760 3.643597 2.545259 6.708979 43 H 6.627856 5.173382 4.588800 5.251775 5.931973 44 H 11.133561 6.856810 4.778918 5.183879 7.047005 45 H 4.583453 6.843952 5.938071 7.036782 6.643093 46 H 4.598774 5.559536 4.387314 5.894478 3.816307 47 H 2.672886 8.958310 7.709232 9.076287 8.137543 48 H 2.673323 8.039361 6.611590 8.245536 6.065084 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978965 4.819332 0.000000 39 H 3.120409 4.662394 2.400288 0.000000 40 H 4.973862 6.189567 6.007235 4.954067 0.000000 41 H 4.497756 6.267655 4.736809 2.502193 4.302630 42 H 6.196073 7.014360 4.497941 5.229183 4.223828 43 H 6.849707 5.676363 6.556601 8.259959 9.370435 44 H 7.089795 8.242460 3.651741 4.471453 6.714667 45 H 7.968668 6.712067 7.407850 9.222103 11.204177 46 H 5.511401 4.978018 4.227758 5.849171 9.409822 47 H 9.698677 8.516838 8.751702 10.635850 13.286646 48 H 7.819784 7.241990 6.308733 7.905747 11.833693 41 42 43 44 45 41 H 0.000000 42 H 5.994502 0.000000 43 H 10.431048 7.577741 0.000000 44 H 5.418923 4.165960 9.274567 0.000000 45 H 11.589056 9.329947 2.284355 10.236981 0.000000 46 H 8.332394 7.915555 4.775633 7.386291 4.298247 47 H 13.104329 11.234545 4.719089 11.424044 2.460388 48 H 10.350169 10.114604 6.331470 8.977074 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865648 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212526390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669653223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2396 724. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3292. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3666 241. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000962 -0.000001713 -0.000001296 2 9 0.000000667 -0.000000945 0.000000775 3 9 -0.000000601 0.000000915 0.000002162 4 8 -0.000000504 0.000000755 0.000000274 5 7 0.000000209 -0.000000402 0.000001475 6 7 0.000000211 -0.000000316 -0.000001078 7 7 0.000000271 0.000000536 0.000002390 8 7 0.000000533 0.000000233 0.000003529 9 7 -0.000000547 0.000000886 -0.000002746 10 6 0.000000090 0.000000028 0.000000672 11 6 0.000000151 -0.000000073 -0.000000519 12 6 0.000000464 -0.000000515 0.000000933 13 6 -0.000000034 0.000000350 0.000000854 14 6 -0.000000347 0.000000431 -0.000001093 15 6 0.000000200 -0.000000387 -0.000000892 16 6 0.000000156 -0.000000305 0.000001395 17 6 -0.000000845 0.000001072 0.000001001 18 6 0.000000515 -0.000000643 -0.000001519 19 6 -0.000000123 -0.000000009 0.000001342 20 6 -0.000000905 0.000001181 0.000001723 21 6 0.000000475 -0.000000881 0.000002780 22 6 0.000000966 -0.000001226 -0.000001615 23 6 -0.000000226 0.000000777 0.000001658 24 6 0.000000165 -0.000000424 -0.000001831 25 6 -0.000000386 -0.000000503 0.000003002 26 6 0.000000328 -0.000000802 -0.000002321 27 6 -0.000000418 0.000000369 -0.000001393 28 6 0.000000248 -0.000000546 -0.000002378 29 6 -0.000000618 0.000000721 -0.000001774 30 6 -0.000000175 0.000000302 -0.000002316 31 6 -0.000000417 0.000000580 -0.000002565 32 1 0.000000343 -0.000000607 -0.000000509 33 1 0.000000435 -0.000000667 0.000000754 34 1 0.000000710 -0.000001173 0.000000905 35 1 -0.000000646 0.000000929 -0.000001116 36 1 -0.000000561 0.000000756 -0.000000806 37 1 -0.000000260 0.000000320 -0.000001790 38 1 -0.000000402 0.000000737 0.000001116 39 1 -0.000000893 0.000001430 0.000001126 40 1 0.000000382 -0.000000447 0.000001622 41 1 -0.000001173 0.000001821 0.000001891 42 1 0.000000753 -0.000001225 0.000002667 43 1 0.000001252 -0.000001841 -0.000001872 44 1 -0.000000347 0.000000658 0.000003574 45 1 0.000000823 -0.000001378 -0.000002522 46 1 -0.000000486 0.000000747 -0.000001140 47 1 0.000000504 -0.000000818 -0.000002928 48 1 -0.000000897 0.000001312 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001216 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 0.000000078 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.32D-11 DEPred=-3.29D-11 R=-1.01D+00 Trust test=-1.01D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.11772423D-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: 0.46798 0.53202 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 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2.07322 0.00000 0.00000 -0.00000 0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 -0.00000 0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 -0.00000 -0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 -0.00000 -0.00000 -0.00000 3.12582 D5 -2.85076 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76639 0.00000 0.00000 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-0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 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 0.000028 0.000004 NO Predicted change in Energy=-3.253583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641741 2.626066 2 9 0 -3.561110 -1.002411 1.756594 3 9 0 -6.955649 -0.902763 -1.472379 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130623 1.985609 0.760073 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849557 2.695019 -0.354470 8 7 0 -3.718490 3.485796 0.630271 9 7 0 8.607272 0.942438 -1.740276 10 6 0 -1.496286 -0.218680 -0.105501 11 6 0 -0.874463 -1.586275 0.302043 12 6 0 -1.374066 0.792762 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802684 -2.538961 -0.892610 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794987 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967865 1.079330 19 6 0 -5.274815 -0.964057 0.165428 20 6 0 -4.753957 -0.374364 -2.131859 21 6 0 -3.251889 2.459105 1.323205 22 6 0 2.408397 -1.239980 2.402976 23 6 0 -5.662018 -0.746226 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830406 3.583201 -0.386453 26 6 0 5.137018 -0.648857 1.222026 27 6 0 3.977539 -0.103100 -0.828216 28 6 0 6.339014 -0.258804 0.653340 29 6 0 5.174331 0.288130 -1.408391 30 6 0 6.362764 0.213450 -0.667797 31 6 0 7.599859 0.615091 -1.259176 32 1 0 -1.534429 -2.011544 1.065253 33 1 0 -0.322358 1.061075 1.186859 34 1 0 -1.753688 0.384202 1.997449 35 1 0 -0.131600 -2.137460 -1.653283 36 1 0 -1.793620 -2.675187 -1.333737 37 1 0 -0.427010 -3.514970 -0.574567 38 1 0 -0.980846 1.219563 -1.284088 39 1 0 -2.686653 0.069174 -2.520299 40 1 0 -5.989028 -1.252773 0.927825 41 1 0 -5.091588 -0.214699 -3.150119 42 1 0 -3.676771 2.036303 2.222534 43 1 0 3.091390 -1.215985 3.240745 44 1 0 -2.896500 4.326362 -1.168930 45 1 0 5.135845 -1.027318 2.239278 46 1 0 3.051004 -0.047946 -1.389660 47 1 0 7.261726 -0.321978 1.221124 48 1 0 5.196967 0.653318 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998506 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814241 7 N 5.872956 4.588790 6.345544 2.789692 1.350728 8 N 7.093366 4.630051 5.844637 4.735676 2.188316 9 N 9.346144 12.809374 15.674216 9.416351 11.074400 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594284 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121672 6.393141 2.825928 4.996651 15 C 1.749683 4.155505 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251131 9.942035 4.299519 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881788 3.502219 5.730208 4.167886 1.341102 22 C 1.712961 6.009098 10.139893 5.042681 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618538 11.076302 5.078465 6.592804 25 C 7.018090 5.114139 6.190374 3.988368 2.087227 26 C 4.704354 8.721709 12.391807 6.453442 7.744186 27 C 4.966230 8.020052 10.981302 4.777287 6.647933 28 C 6.078595 9.989123 13.478925 7.367906 8.762621 29 C 6.285158 9.380328 12.188467 5.947642 7.806794 30 C 6.760331 10.287821 13.389302 7.153471 8.793007 31 C 8.185126 11.673834 14.635988 8.377113 10.031847 32 H 2.798066 2.367221 6.087577 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563249 2.075267 34 H 3.287755 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967609 6.937207 2.528890 5.178811 36 H 4.822860 3.933491 5.459602 3.119503 5.120609 37 H 3.893305 4.644335 7.088922 3.852117 5.911001 38 H 5.147887 4.565160 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775818 3.076404 5.748177 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076144 6.608582 44 H 7.960985 6.115245 6.626653 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960798 8.004207 46 H 4.891120 7.384441 10.043438 3.838307 5.967072 47 H 6.783149 10.857417 14.481920 8.412188 9.682651 48 H 7.108837 9.847570 12.289218 6.102625 8.102249 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979288 2.255649 0.000000 9 N 7.602347 10.692861 12.806739 0.000000 10 C 3.188373 2.945577 4.382087 10.300610 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311498 4.123610 11.727964 1.531760 14 C 3.005463 5.364707 6.864312 10.069060 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499270 4.148115 4.289139 12.852691 2.570415 17 C 5.439416 3.597749 4.422981 12.081560 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379811 19 C 6.830556 5.039000 4.737026 14.141385 3.860864 20 C 6.781786 4.584296 4.858229 13.431670 3.839634 21 C 6.057993 2.199269 1.323619 12.341998 3.506262 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197159 4.985775 14.380968 4.327050 24 C 2.448461 6.701746 8.668238 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816385 4.038949 26 C 3.734123 7.904371 9.791096 4.832196 6.778503 27 C 2.826803 6.481431 8.616044 4.833159 5.522539 28 C 4.869353 8.763186 10.732005 3.509612 7.872063 29 C 4.210898 7.499258 9.667651 3.510463 6.815535 30 C 5.062683 8.584787 10.678244 2.592191 7.890981 31 C 6.457318 9.717821 11.828608 1.163398 9.206845 32 H 3.327859 4.926119 5.931279 10.929369 2.141607 33 H 2.988712 2.716211 4.209843 9.397898 2.164734 34 H 4.010822 3.298573 3.917844 11.028677 2.202753 35 H 2.762646 5.290665 7.049922 9.266133 2.817749 36 H 4.039088 5.459048 6.746863 11.019575 2.762498 37 H 3.254070 6.374640 7.829189 10.141283 3.496985 38 H 3.749038 1.948286 4.036741 9.602964 1.929582 39 H 5.196859 3.505225 4.760681 11.354460 2.707596 40 H 7.575113 5.862130 5.262882 14.999657 4.724600 41 H 7.517906 5.176184 5.465383 13.819747 4.711254 42 H 6.393846 3.227006 2.153619 12.953692 3.906305 43 H 3.358371 7.254961 8.677314 7.739142 5.765306 44 H 7.140350 2.102550 2.149265 12.004755 4.873283 45 H 4.093168 8.329415 10.067588 5.636275 7.080752 46 H 2.450285 5.710601 7.898955 5.654725 4.728219 47 H 5.836452 9.726265 11.636725 3.489861 8.858520 48 H 4.844867 7.624350 9.842500 3.491385 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637756 1.395858 3.607816 4.888574 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857954 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397271 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153294 6.670683 8.285593 6.582116 4.722029 27 C 5.198002 5.745978 6.965661 5.365455 4.114058 28 C 7.343013 7.795168 9.378954 7.654602 5.969861 29 C 6.559489 7.017153 8.230602 6.631982 5.499620 30 C 7.520443 7.949047 9.357854 7.679190 6.297676 31 C 8.893680 9.271036 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883478 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645036 6.478225 41 H 5.619857 5.707831 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562466 43 H 4.949856 5.359200 7.150852 5.830841 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339488 6.861263 8.568464 6.881854 4.849368 46 H 4.542863 5.128362 6.104227 4.615531 3.705918 47 H 8.284970 8.708891 10.371853 8.626563 6.868452 48 H 7.024473 7.442811 8.469457 6.967830 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094499 6.831752 4.141342 4.714046 22 C 6.644805 7.241502 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083719 25 C 4.595901 4.086198 7.275292 5.192038 4.733795 26 C 9.103092 9.074953 2.508354 10.470054 10.447741 27 C 8.047290 7.457065 2.478027 9.345300 8.832446 28 C 10.288508 10.054785 3.777563 11.645448 11.437862 29 C 9.363068 8.615407 3.758024 10.640936 9.976633 30 C 10.408472 9.852930 4.267242 11.726637 11.228112 31 C 11.747817 11.061669 5.696008 13.049154 12.424064 32 H 2.755003 3.850923 4.315681 3.987154 4.823613 33 H 4.123103 4.469312 3.603009 5.447138 5.719567 34 H 2.910734 4.164711 4.700113 4.191949 5.160254 35 H 4.557896 3.809594 4.073062 5.580075 4.970285 36 H 3.372658 2.980545 5.339608 4.158627 3.833325 37 H 4.559699 4.612160 4.325548 5.527745 5.568755 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338933 4.593256 7.099265 3.973360 5.092386 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476807 4.611392 7.992615 5.951926 5.145310 45 H 9.243343 9.483320 2.740966 10.615399 10.832422 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230664 11.092509 4.655797 12.597286 12.474850 48 H 9.689697 8.684223 4.627762 10.909235 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229294 7.992566 0.000000 26 C 8.946700 3.031410 11.056983 1.403410 9.163917 27 C 7.966062 3.767665 9.666357 1.403456 7.754488 28 C 9.991054 4.412899 12.145603 2.424964 9.996021 29 C 9.120085 4.950962 10.888661 2.425607 8.716517 30 C 10.072170 5.213360 12.072665 2.799705 9.795344 31 C 11.306172 6.618453 13.332007 4.228497 10.879419 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616813 3.889311 34 H 2.646589 4.486131 5.144084 5.965879 4.132300 35 H 6.302705 4.869321 5.724857 4.861526 6.450920 36 H 5.962117 5.803429 4.326549 6.374322 6.414023 37 H 6.875395 4.699029 5.950025 5.372811 7.496381 38 H 3.673157 5.579494 5.078935 5.530394 3.132636 39 H 4.561116 7.205001 3.375561 7.307940 4.113678 40 H 4.628855 8.526018 2.163879 9.961498 5.923755 41 H 5.526694 9.388176 2.146381 9.745326 5.212949 42 H 1.080777 6.913455 4.802092 8.234473 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441352 44 H 3.134276 8.478479 5.777507 8.573185 1.081169 45 H 9.129535 2.740619 11.320888 2.164256 9.571442 46 H 7.305573 4.027154 8.744233 2.147713 6.984456 47 H 10.875704 5.078809 13.146371 3.409895 10.940103 48 H 9.419773 5.892396 11.023352 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721004 4.889268 6.811798 6.127508 6.989211 34 H 7.010730 6.408495 8.228725 7.720520 8.544559 35 H 6.183985 4.658796 7.121706 5.839209 6.976727 36 H 7.659744 6.338569 8.713616 7.572262 8.678381 37 H 6.511586 5.577208 7.608511 6.821572 7.746666 38 H 6.870216 5.151974 7.714891 6.226494 7.437788 39 H 8.702321 6.877810 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371093 11.508818 12.540438 41 H 11.132320 9.362305 12.046863 10.424757 11.728061 42 H 9.267901 8.513083 10.394510 9.725314 10.605144 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747148 8.184658 10.470870 9.027900 10.144020 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303222 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724171 0.000000 36 H 9.953337 2.502549 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562090 3.473269 3.482402 39 H 10.377898 4.302695 4.507413 4.623820 3.485577 40 H 13.889915 4.520849 6.126349 4.664964 6.461753 41 H 12.858345 5.800982 6.571342 6.164229 5.526212 42 H 11.887158 4.723769 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588804 5.251777 5.931971 44 H 11.133518 6.856811 4.778917 5.183879 7.047004 45 H 4.583454 6.843946 5.938092 7.036798 6.643073 46 H 4.598774 5.559542 4.387247 5.894431 3.816351 47 H 2.672886 8.958307 7.709237 9.076291 8.137534 48 H 2.673323 8.039366 6.611532 8.245492 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973869 6.189569 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196085 7.014368 4.497942 5.229187 4.223841 43 H 6.849706 5.676361 6.556608 8.259965 9.370429 44 H 7.089795 8.242459 3.651738 4.471452 6.714676 45 H 7.968650 6.712040 7.407867 9.222111 11.204175 46 H 5.511433 4.978073 4.227710 5.849168 9.409810 47 H 9.698669 8.516828 8.751710 10.635858 13.286643 48 H 7.819814 7.242039 6.308691 7.905745 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418926 4.165960 9.274571 0.000000 45 H 11.589061 9.329965 2.284366 10.237008 0.000000 46 H 8.332396 7.915491 4.775625 7.386209 4.298246 47 H 13.104337 11.234546 4.719091 11.424052 2.460389 48 H 10.350174 10.114536 6.331462 8.976985 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213288937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670416079 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2419. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3189 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2419. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000974 -0.000001429 -0.000001157 2 9 0.000000664 -0.000000950 0.000000839 3 9 -0.000000580 0.000000913 0.000002152 4 8 -0.000000455 0.000000665 0.000000456 5 7 0.000000205 -0.000000375 0.000002064 6 7 0.000000061 -0.000000158 -0.000001183 7 7 -0.000000066 0.000000142 0.000002138 8 7 0.000000233 -0.000000462 0.000003417 9 7 -0.000000670 0.000000819 -0.000002698 10 6 -0.000000049 0.000000050 0.000000481 11 6 0.000000082 -0.000000175 -0.000000555 12 6 0.000000444 -0.000000603 0.000000991 13 6 -0.000000198 0.000000289 0.000000906 14 6 -0.000000368 0.000000503 -0.000001109 15 6 0.000000394 -0.000000582 -0.000000974 16 6 0.000000184 -0.000000204 0.000000992 17 6 -0.000000637 0.000001032 0.000001255 18 6 0.000000352 -0.000000635 -0.000001539 19 6 0.000000067 -0.000000031 0.000001497 20 6 -0.000000787 0.000001257 0.000001612 21 6 0.000000606 -0.000000686 0.000002646 22 6 0.000000907 -0.000001468 -0.000001535 23 6 -0.000000436 0.000000707 0.000001787 24 6 0.000000226 -0.000000338 -0.000001778 25 6 -0.000000012 0.000000370 0.000003159 26 6 0.000000480 -0.000000778 -0.000002264 27 6 -0.000000331 0.000000395 -0.000001571 28 6 0.000000236 -0.000000471 -0.000002509 29 6 -0.000000505 0.000000693 -0.000001781 30 6 -0.000000250 0.000000268 -0.000002271 31 6 -0.000000386 0.000000610 -0.000002547 32 1 0.000000391 -0.000000590 -0.000000517 33 1 0.000000481 -0.000000672 0.000000746 34 1 0.000000779 -0.000001107 0.000000893 35 1 -0.000000654 0.000000912 -0.000001115 36 1 -0.000000527 0.000000761 -0.000000792 37 1 -0.000000258 0.000000313 -0.000001784 38 1 -0.000000446 0.000000731 0.000001085 39 1 -0.000000948 0.000001439 0.000001087 40 1 0.000000347 -0.000000449 0.000001592 41 1 -0.000001197 0.000001831 0.000001825 42 1 0.000000903 -0.000001182 0.000002516 43 1 0.000001229 -0.000001884 -0.000001838 44 1 -0.000000371 0.000000693 0.000003537 45 1 0.000000838 -0.000001344 -0.000002508 46 1 -0.000000524 0.000000716 -0.000001157 47 1 0.000000476 -0.000000803 -0.000002907 48 1 -0.000000906 0.000001272 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001208 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 0.000000018 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-11 DEPred=-3.25D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.03012989D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 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 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.376370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641734 2.626066 2 9 0 -3.561112 -1.002414 1.756592 3 9 0 -6.955646 -0.902764 -1.472386 4 8 0 -0.769952 0.268960 -1.209478 5 7 0 -2.130627 1.985609 0.760080 6 7 0 1.554264 -1.071633 0.258285 7 7 0 -1.849562 2.695021 -0.354461 8 7 0 -3.718498 3.485791 0.630278 9 7 0 8.607276 0.942424 -1.740282 10 6 0 -1.496286 -0.218677 -0.105500 11 6 0 -0.874462 -1.586272 0.302043 12 6 0 -1.374069 0.792762 1.062294 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802682 -2.538957 -0.892613 15 6 0 0.487237 -1.411439 0.912905 16 6 0 -3.933904 -0.794988 0.471489 17 6 0 -3.418631 -0.215429 -1.772594 18 6 0 2.653129 -0.967862 1.079330 19 6 0 -5.274814 -0.964059 0.165423 20 6 0 -4.753955 -0.374361 -2.131862 21 6 0 -3.251896 2.459100 1.323211 22 6 0 2.408397 -1.239975 2.402976 23 6 0 -5.662017 -0.746226 -1.150364 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830413 3.583202 -0.386444 26 6 0 5.137018 -0.648844 1.222029 27 6 0 3.977543 -0.103115 -0.828222 28 6 0 6.339014 -0.258794 0.653343 29 6 0 5.174336 0.288111 -1.408399 30 6 0 6.362767 0.213444 -0.667800 31 6 0 7.599862 0.615080 -1.259180 32 1 0 -1.534428 -2.011543 1.065251 33 1 0 -0.322361 1.061076 1.186864 34 1 0 -1.753690 0.384199 1.997452 35 1 0 -0.131599 -2.137453 -1.653284 36 1 0 -1.793617 -2.675183 -1.333740 37 1 0 -0.427006 -3.514965 -0.574571 38 1 0 -0.980847 1.219568 -1.284083 39 1 0 -2.686650 0.069180 -2.520298 40 1 0 -5.989029 -1.252778 0.927819 41 1 0 -5.091585 -0.214694 -3.150122 42 1 0 -3.676778 2.036294 2.222538 43 1 0 3.091389 -1.215981 3.240745 44 1 0 -2.896507 4.326365 -1.168918 45 1 0 5.135842 -1.027292 2.239287 46 1 0 3.051009 -0.047970 -1.389669 47 1 0 7.261724 -0.321959 1.221130 48 1 0 5.196974 0.653287 -2.430216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549448 4.266677 6.301180 0.000000 5 N 4.998500 3.459422 6.050405 2.945756 0.000000 6 N 2.562240 5.330739 8.685754 3.058349 4.814245 7 N 5.872951 4.588788 6.345543 2.789692 1.350728 8 N 7.093360 4.630047 5.844633 4.735676 2.188316 9 N 9.346144 12.809379 15.674216 9.416354 11.074413 10 C 3.816985 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594279 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952537 4.121672 6.393139 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984757 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231268 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251133 9.942035 4.299518 5.631096 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562305 21 C 5.881782 3.502215 5.730205 4.167886 1.341102 22 C 1.712961 6.009100 10.139894 5.042679 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618541 11.076303 5.078465 6.592810 25 C 7.018085 5.114137 6.190372 3.988369 2.087228 26 C 4.704354 8.721710 12.391807 6.453440 7.744185 27 C 4.966230 8.020057 10.981303 4.777291 6.647948 28 C 6.078596 9.989125 13.478924 7.367905 8.762623 29 C 6.285158 9.380334 12.188468 5.947646 7.806810 30 C 6.760332 10.287825 13.389302 7.153473 8.793017 31 C 8.185127 11.673839 14.635988 8.377116 10.031859 32 H 2.798066 2.367222 6.087578 3.310515 4.052877 33 H 3.247177 3.882279 7.411394 2.563248 2.075267 34 H 3.287749 2.290739 6.384073 3.356400 2.058563 35 H 4.398905 4.967608 6.937205 2.528890 5.178811 36 H 4.822861 3.933489 5.459600 3.119504 5.120609 37 H 3.893309 4.644335 7.088922 3.852117 5.911001 38 H 5.147883 4.565159 6.343342 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330642 3.839627 40 H 6.968558 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375712 42 H 5.775812 3.076400 5.748174 4.832374 2.128835 43 H 2.450049 6.819391 11.102010 6.076141 6.608580 44 H 7.960980 6.115243 6.626650 4.581094 3.128377 45 H 4.437414 8.710374 12.648957 6.960794 8.004199 46 H 4.891120 7.384448 10.043439 3.838315 5.967095 47 H 6.783149 10.857418 14.481919 8.412186 9.682650 48 H 7.108837 9.847577 12.289219 6.102632 8.102271 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602347 10.692874 12.806756 0.000000 10 C 3.188374 2.945577 4.382086 10.300614 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563360 2.419066 3.596580 10.368418 1.549739 13 C 4.629672 3.311497 4.123607 11.727967 1.531760 14 C 3.005462 5.364708 6.864311 10.069055 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148113 4.289135 12.852694 2.570415 17 C 5.439415 3.597749 4.422979 12.081560 2.544528 18 C 1.375641 5.978854 7.786804 6.859393 4.379811 19 C 6.830557 5.038998 4.737021 14.141387 3.860864 20 C 6.781786 4.584295 4.858226 13.431670 3.839633 21 C 6.057996 2.199269 1.323619 12.342012 3.506262 22 C 2.314644 6.420114 7.938146 7.768883 4.752057 23 C 7.359680 5.197158 4.985771 14.380969 4.327049 24 C 2.448461 6.701752 8.668244 5.391895 5.480414 25 C 6.427173 1.323615 1.353480 11.816401 4.038949 26 C 3.734123 7.904369 9.791095 4.832196 6.778503 27 C 2.826802 6.481448 8.616062 4.833160 5.522544 28 C 4.869354 8.763188 10.732008 3.509612 7.872063 29 C 4.210898 7.499276 9.667671 3.510463 6.815540 30 C 5.062682 8.584797 10.678257 2.592191 7.890984 31 C 6.457318 9.717833 11.828623 1.163398 9.206848 32 H 3.327859 4.926118 5.931277 10.929369 2.141607 33 H 2.988717 2.716211 4.209843 9.397908 2.164734 34 H 4.010824 3.298573 3.917844 11.028685 2.202753 35 H 2.762645 5.290666 7.049921 9.266129 2.817749 36 H 4.039087 5.459048 6.746861 11.019571 2.762499 37 H 3.254068 6.374641 7.829187 10.141275 3.496985 38 H 3.749039 1.948287 4.036741 9.602970 1.929582 39 H 5.196858 3.505226 4.760679 11.354460 2.707596 40 H 7.575114 5.862128 5.262877 14.999660 4.724600 41 H 7.517905 5.176183 5.465380 13.819745 4.711254 42 H 6.393849 3.227006 2.153618 12.953706 3.906303 43 H 3.358371 7.254960 8.677313 7.739144 5.765305 44 H 7.140354 2.102550 2.149266 12.004772 4.873283 45 H 4.093169 8.329406 10.067580 5.636275 7.080749 46 H 2.450283 5.710627 7.898980 5.654725 4.728227 47 H 5.836453 9.726263 11.636724 3.489861 8.858519 48 H 4.844865 7.624375 9.842527 3.491386 7.138932 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557544 3.637757 1.395858 3.607816 4.888573 18 C 3.664766 4.395272 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857953 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149490 21 C 4.802084 2.524082 3.400156 5.990750 5.397271 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185889 6.520193 24 C 4.923491 5.515815 6.979310 5.317808 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135271 26 C 6.153295 6.670682 8.285593 6.582118 4.722030 27 C 5.198001 5.745990 6.965665 5.365448 4.114058 28 C 7.343013 7.795169 9.378954 7.654603 5.969862 29 C 6.559488 7.017165 8.230606 6.631975 5.499619 30 C 7.520443 7.949054 9.357856 7.679187 6.297676 31 C 8.893680 9.271044 10.651394 8.982487 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069579 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728837 39 H 3.740341 3.883479 2.130571 3.605700 4.904353 40 H 5.163488 5.049769 3.426916 5.645035 6.478226 41 H 5.619857 5.707832 3.426486 5.375242 7.004545 42 H 4.966313 2.862692 3.708380 6.236787 5.562466 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339490 6.861257 8.568463 6.881860 4.849370 46 H 4.542861 5.128379 6.104232 4.615519 3.705917 47 H 8.284971 8.708890 10.371852 8.626566 6.868453 48 H 7.024471 7.442828 8.469461 6.967820 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432150 4.094498 6.831755 4.141339 4.714044 22 C 6.644805 7.241500 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707784 1.467784 9.228714 9.083718 25 C 4.595899 4.086198 7.275295 5.192036 4.733794 26 C 9.103093 9.074951 2.508354 10.470054 10.447740 27 C 8.047294 7.457066 2.478027 9.345302 8.832446 28 C 10.288509 10.054783 3.777564 11.645448 11.437861 29 C 9.363072 8.615408 3.758024 10.640939 9.976634 30 C 10.408475 9.852930 4.267242 11.726639 11.228112 31 C 11.747820 11.061669 5.696008 13.049156 12.424064 32 H 2.755004 3.850923 4.315681 3.987155 4.823614 33 H 4.123104 4.469311 3.603012 5.447138 5.719567 34 H 2.910735 4.164712 4.700115 4.191950 5.160255 35 H 4.557895 3.809592 4.073062 5.580073 4.970282 36 H 3.372656 2.980545 5.339607 4.158626 3.833324 37 H 4.559699 4.612159 4.325547 5.527745 5.568755 38 H 3.982590 2.870653 4.855549 5.030652 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338929 4.593254 7.099268 3.973357 5.092384 43 H 7.563119 8.277381 2.219313 8.917087 9.545819 44 H 5.476805 4.611392 7.992617 5.951924 5.145309 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267115 6.483125 2.664670 8.519206 7.846964 47 H 11.230664 11.092507 4.655797 12.597286 12.474848 48 H 9.689702 8.684225 4.627762 10.909239 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831851 0.000000 24 C 7.848520 2.536775 9.743064 0.000000 25 C 2.089060 7.647812 5.229292 7.992572 0.000000 26 C 8.946700 3.031409 11.056983 1.403410 9.163916 27 C 7.966078 3.767666 9.666358 1.403456 7.754506 28 C 9.991057 4.412899 12.145603 2.424965 9.996023 29 C 9.120103 4.950964 10.888662 2.425607 8.716537 30 C 10.072181 5.213361 12.072665 2.799706 9.795355 31 C 11.306185 6.618454 13.332008 4.228497 10.879433 32 H 4.796133 4.234465 4.852522 5.688890 5.923527 33 H 3.248883 3.772374 6.102532 4.616818 3.889311 34 H 2.646589 4.486130 5.144086 5.965883 4.132300 35 H 6.302704 4.869322 5.724855 4.861524 6.450921 36 H 5.962115 5.803429 4.326548 6.374320 6.414023 37 H 6.875393 4.699030 5.950024 5.372808 7.496382 38 H 3.673157 5.579492 5.078935 5.530396 3.132637 39 H 4.561116 7.204999 3.375561 7.307939 4.113679 40 H 4.628851 8.526020 2.163879 9.961500 5.923752 41 H 5.526693 9.388175 2.146381 9.745325 5.212948 42 H 1.080777 6.913455 4.802089 8.234479 3.148975 43 H 7.577627 1.081162 9.804317 2.946047 8.441350 44 H 3.134277 8.478477 5.777505 8.573191 1.081169 45 H 9.129528 2.740618 11.320887 2.164256 9.571433 46 H 7.305596 4.027156 8.744235 2.147713 6.984483 47 H 10.875703 5.078809 13.146371 3.409895 10.940101 48 H 9.419797 5.892397 11.023354 3.410798 8.786373 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076687 7.510983 8.385685 33 H 5.721003 4.889283 6.811799 6.127523 6.989219 34 H 7.010729 6.408506 8.228726 7.720531 8.544566 35 H 6.183988 4.658788 7.121707 5.839201 6.976724 36 H 7.659746 6.338563 8.713617 7.572256 8.678378 37 H 6.511589 5.577196 7.608512 6.821561 7.746660 38 H 6.870214 5.151983 7.714890 6.226503 7.437792 39 H 8.702319 6.877811 9.572992 7.942251 9.238209 40 H 11.146309 10.185183 12.371094 11.508821 12.540441 41 H 11.132318 9.362305 12.046861 10.424756 11.728060 42 H 9.267901 8.513099 10.394513 9.725331 10.605154 43 H 2.929412 4.310480 4.261211 5.311826 5.293570 44 H 9.747146 8.184677 10.470872 9.027921 10.144032 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303232 3.305282 0.000000 34 H 9.906963 2.580050 1.778741 0.000000 35 H 8.216279 3.061735 4.281755 4.724171 0.000000 36 H 9.953334 2.502549 4.741062 4.523080 1.775829 37 H 9.052988 2.485091 4.904464 4.855809 1.774381 38 H 8.602011 4.033101 2.562090 3.473270 3.482402 39 H 10.377898 4.302695 4.507413 4.623820 3.485575 40 H 13.889918 4.520850 6.126349 4.664965 6.461751 41 H 12.858344 5.800983 6.571342 6.164230 5.526209 42 H 11.887171 4.723766 3.643595 2.545260 6.708984 43 H 6.627853 5.173382 4.588802 5.251776 5.931972 44 H 11.133533 6.856811 4.778917 5.183879 7.047005 45 H 4.583454 6.843947 5.938085 7.036793 6.643080 46 H 4.598774 5.559540 4.387269 5.894447 3.816337 47 H 2.672886 8.958308 7.709235 9.076290 8.137537 48 H 2.673323 8.039364 6.611551 8.245507 6.065108 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662396 2.400289 0.000000 40 H 4.973868 6.189569 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736811 2.502193 4.302630 42 H 6.196081 7.014366 4.497942 5.229186 4.223837 43 H 6.849706 5.676361 6.556606 8.259963 9.370431 44 H 7.089796 8.242460 3.651740 4.471453 6.714673 45 H 7.968656 6.712049 7.407861 9.222109 11.204176 46 H 5.511423 4.978055 4.227726 5.849169 9.409814 47 H 9.698672 8.516831 8.751707 10.635856 13.286644 48 H 7.819804 7.242023 6.308705 7.905746 11.833686 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431051 7.577739 0.000000 44 H 5.418925 4.165960 9.274569 0.000000 45 H 11.589060 9.329958 2.284362 10.236999 0.000000 46 H 8.332396 7.915512 4.775628 7.386237 4.298247 47 H 13.104335 11.234545 4.719090 11.424050 2.460389 48 H 10.350173 10.114559 6.331465 8.977015 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212927230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670054282 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2518 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000981 -0.000001604 -0.000001230 2 9 0.000000662 -0.000000947 0.000000790 3 9 -0.000000569 0.000000915 0.000002161 4 8 -0.000000458 0.000000708 0.000000410 5 7 0.000000350 -0.000000445 0.000001801 6 7 0.000000153 -0.000000231 -0.000001135 7 7 0.000000010 0.000000341 0.000002321 8 7 0.000000393 -0.000000098 0.000003422 9 7 -0.000000603 0.000000855 -0.000002725 10 6 0.000000009 0.000000058 0.000000531 11 6 0.000000116 -0.000000142 -0.000000513 12 6 0.000000422 -0.000000560 0.000000974 13 6 -0.000000130 0.000000302 0.000000911 14 6 -0.000000356 0.000000480 -0.000001093 15 6 0.000000263 -0.000000466 -0.000000924 16 6 0.000000171 -0.000000249 0.000001186 17 6 -0.000000731 0.000001043 0.000001130 18 6 0.000000463 -0.000000674 -0.000001524 19 6 0.000000017 -0.000000024 0.000001458 20 6 -0.000000831 0.000001234 0.000001648 21 6 0.000000509 -0.000000763 0.000002659 22 6 0.000000921 -0.000001305 -0.000001615 23 6 -0.000000388 0.000000733 0.000001707 24 6 0.000000171 -0.000000374 -0.000001807 25 6 -0.000000210 -0.000000010 0.000003055 26 6 0.000000399 -0.000000785 -0.000002311 27 6 -0.000000336 0.000000377 -0.000001469 28 6 0.000000263 -0.000000513 -0.000002444 29 6 -0.000000593 0.000000711 -0.000001795 30 6 -0.000000252 0.000000266 -0.000002267 31 6 -0.000000404 0.000000594 -0.000002547 32 1 0.000000374 -0.000000595 -0.000000524 33 1 0.000000463 -0.000000676 0.000000744 34 1 0.000000758 -0.000001131 0.000000910 35 1 -0.000000645 0.000000920 -0.000001127 36 1 -0.000000545 0.000000761 -0.000000798 37 1 -0.000000260 0.000000317 -0.000001785 38 1 -0.000000443 0.000000720 0.000001094 39 1 -0.000000928 0.000001436 0.000001095 40 1 0.000000351 -0.000000448 0.000001603 41 1 -0.000001183 0.000001825 0.000001857 42 1 0.000000840 -0.000001225 0.000002616 43 1 0.000001226 -0.000001865 -0.000001843 44 1 -0.000000361 0.000000671 0.000003569 45 1 0.000000846 -0.000001356 -0.000002512 46 1 -0.000000501 0.000000732 -0.000001153 47 1 0.000000487 -0.000000808 -0.000002924 48 1 -0.000000891 0.000001291 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000030 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.27D-11 DEPred=-1.38D-12 R=-9.25D+00 Trust test=-9.25D+00 RLast= 2.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.64295517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002242 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000022 0.000004 NO Predicted change in Energy=-6.542411D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626065 2 9 0 -3.561107 -1.002407 1.756597 3 9 0 -6.955652 -0.902761 -1.472369 4 8 0 -0.769954 0.268946 -1.209488 5 7 0 -2.130617 1.985610 0.760064 6 7 0 1.554262 -1.071637 0.258287 7 7 0 -1.849550 2.695014 -0.354482 8 7 0 -3.718478 3.485802 0.630261 9 7 0 8.607268 0.942455 -1.740268 10 6 0 -1.496286 -0.218684 -0.105504 11 6 0 -0.874465 -1.586278 0.302044 12 6 0 -1.374063 0.792762 1.062284 13 6 0 -2.971539 -0.418622 -0.465978 14 6 0 -0.802687 -2.538968 -0.892607 15 6 0 0.487235 -1.411445 0.912906 16 6 0 -3.933903 -0.794986 0.471495 17 6 0 -3.418636 -0.215438 -1.772592 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964054 0.165434 20 6 0 -4.753961 -0.374368 -2.131855 21 6 0 -3.251880 2.459112 1.323197 22 6 0 2.408396 -1.239985 2.402976 23 6 0 -5.662021 -0.746225 -1.150352 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830397 3.583200 -0.386467 26 6 0 5.137019 -0.648876 1.222021 27 6 0 3.977534 -0.103077 -0.828206 28 6 0 6.339014 -0.258818 0.653337 29 6 0 5.174325 0.288157 -1.408380 30 6 0 6.362761 0.213459 -0.667792 31 6 0 7.599855 0.615104 -1.259169 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061073 1.186851 34 1 0 -1.753685 0.384205 1.997444 35 1 0 -0.131601 -2.137470 -1.653280 36 1 0 -1.793622 -2.675193 -1.333734 37 1 0 -0.427014 -3.514976 -0.574561 38 1 0 -0.980844 1.219555 -1.284096 39 1 0 -2.686657 0.069165 -2.520300 40 1 0 -5.989028 -1.252767 0.927834 41 1 0 -5.091594 -0.214704 -3.150115 42 1 0 -3.676761 2.036315 2.222529 43 1 0 3.091390 -1.215990 3.240745 44 1 0 -2.896490 4.326358 -1.168946 45 1 0 5.135847 -1.027356 2.239266 46 1 0 3.050996 -0.047909 -1.389646 47 1 0 7.261728 -0.322007 1.221115 48 1 0 5.196958 0.653363 -2.430187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685754 3.058349 4.814236 7 N 5.872962 4.588792 6.345545 2.789691 1.350728 8 N 7.093371 4.630057 5.844642 4.735677 2.188316 9 N 9.346143 12.809368 15.674217 9.416349 11.074385 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594290 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326684 17 C 6.231271 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251127 9.942035 4.299521 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139678 4.562305 21 C 5.881793 3.502224 5.730211 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042685 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076303 5.078465 6.592797 25 C 7.018096 5.114142 6.190377 3.988367 2.087227 26 C 4.704354 8.721706 12.391808 6.453446 7.744189 27 C 4.966229 8.020045 10.981302 4.777281 6.647911 28 C 6.078595 9.989120 13.478926 7.367908 8.762619 29 C 6.285157 9.380321 12.188467 5.947637 7.806771 30 C 6.760331 10.287816 13.389303 7.153470 8.792995 31 C 8.185126 11.673829 14.635989 8.377112 10.031833 32 H 2.798065 2.367220 6.087575 3.310515 4.052878 33 H 3.247189 3.882279 7.411393 2.563250 2.075267 34 H 3.287759 2.290737 6.384070 3.356400 2.058564 35 H 4.398901 4.967609 6.937212 2.528889 5.178810 36 H 4.822858 3.933493 5.459605 3.119501 5.120609 37 H 3.893301 4.644335 7.088924 3.852117 5.911001 38 H 5.147892 4.565161 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839625 40 H 6.968555 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775822 3.076411 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076148 6.608583 44 H 7.960991 6.115249 6.626655 4.581091 3.128377 45 H 4.437414 8.710374 12.648958 6.960804 8.004218 46 H 4.891119 7.384431 10.043437 3.838296 5.967040 47 H 6.783149 10.857415 14.481922 8.412192 9.682655 48 H 7.108836 9.847561 12.289218 6.102616 8.102218 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979283 2.255649 0.000000 9 N 7.602347 10.692844 12.806718 0.000000 10 C 3.188371 2.945577 4.382089 10.300606 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563352 2.419066 3.596581 10.368398 1.549739 13 C 4.629671 3.311498 4.123613 11.727963 1.531760 14 C 3.005465 5.364706 6.864315 10.069066 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528675 16 C 5.499268 4.148116 4.289145 12.852688 2.570415 17 C 5.439417 3.597749 4.422984 12.081561 2.544528 18 C 1.375640 5.978849 7.786796 6.859393 4.379810 19 C 6.830555 5.039001 4.737032 14.141383 3.860864 20 C 6.781787 4.584296 4.858233 13.431672 3.839634 21 C 6.057988 2.199269 1.323619 12.341979 3.506264 22 C 2.314645 6.420117 7.938147 7.768882 4.752060 23 C 7.359680 5.197160 4.985780 14.380968 4.327050 24 C 2.448461 6.701739 8.668228 5.391895 5.480411 25 C 6.427164 1.323615 1.353480 11.816366 4.038949 26 C 3.734121 7.904373 9.791097 4.832196 6.778504 27 C 2.826804 6.481407 8.616019 4.833160 5.522532 28 C 4.869352 8.763185 10.732001 3.509613 7.872063 29 C 4.210900 7.499233 9.667623 3.510463 6.815528 30 C 5.062683 8.584774 10.678228 2.592191 7.890978 31 C 6.457319 9.717806 11.828589 1.163398 9.206841 32 H 3.327859 4.926119 5.931282 10.929370 2.141607 33 H 2.988706 2.716211 4.209842 9.397885 2.164734 34 H 4.010817 3.298573 3.917844 11.028667 2.202753 35 H 2.762648 5.290664 7.049924 9.266140 2.817750 36 H 4.039090 5.459047 6.746867 11.019581 2.762498 37 H 3.254074 6.374640 7.829191 10.141292 3.496985 38 H 3.749035 1.948285 4.036741 9.602956 1.929583 39 H 5.196861 3.505224 4.760682 11.354463 2.707596 40 H 7.575112 5.862132 5.262888 14.999654 4.724600 41 H 7.517908 5.176184 5.465386 13.819751 4.711254 42 H 6.393842 3.227006 2.153618 12.953674 3.906307 43 H 3.358371 7.254963 8.677313 7.739140 5.765307 44 H 7.140345 2.102550 2.149265 12.004735 4.873283 45 H 4.093165 8.329427 10.067600 5.636276 7.080755 46 H 2.450288 5.710565 7.898919 5.654725 4.728208 47 H 5.836451 9.726270 11.636728 3.489862 8.858522 48 H 4.844869 7.624315 9.842462 3.491385 7.138917 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834940 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827530 20 C 4.737413 4.794625 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400160 5.990754 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064664 2.795423 5.185893 6.520192 24 C 4.923491 5.515805 6.979309 5.317812 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153293 6.670684 8.285594 6.582112 4.722028 27 C 5.198003 5.745961 6.965657 5.365465 4.114059 28 C 7.343012 7.795166 9.378955 7.654601 5.969861 29 C 6.559490 7.017136 8.230599 6.631993 5.499621 30 C 7.520443 7.949038 9.357852 7.679195 6.297676 31 C 8.893681 9.271026 10.651390 8.982497 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862891 4.219210 3.069578 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619858 5.707831 3.426486 5.375246 7.004546 42 H 4.966318 2.862693 3.708386 6.236793 5.562466 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797357 7.182832 6.978975 45 H 6.339485 6.861272 8.568466 6.881845 4.849366 46 H 4.542866 5.128336 6.104221 4.615549 3.705920 47 H 8.284969 8.708894 10.371855 8.626559 6.868451 48 H 7.024475 7.442789 8.469452 6.967846 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094501 6.831747 4.141346 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083720 25 C 4.595904 4.086199 7.275288 5.192041 4.733796 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047285 7.457065 2.478026 9.345296 8.832446 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363063 8.615407 3.758024 10.640933 9.976634 30 C 10.408469 9.852931 4.267242 11.726636 11.228114 31 C 11.747814 11.061670 5.696008 13.049152 12.424066 32 H 2.755001 3.850922 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603005 5.447138 5.719567 34 H 2.910732 4.164709 4.700109 4.191947 5.160252 35 H 4.557898 3.809598 4.073063 5.580078 4.970289 36 H 3.372660 2.980547 5.339608 4.158631 3.833328 37 H 4.559699 4.612162 4.325550 5.527746 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338938 4.593258 7.099261 3.973365 5.092388 43 H 7.563116 8.277384 2.219312 8.917084 9.545820 44 H 5.476809 4.611393 7.992611 5.951930 5.145311 45 H 9.243343 9.483322 2.740965 10.615398 10.832424 46 H 7.267103 6.483120 2.664670 8.519198 7.846962 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689691 8.684222 4.627762 10.909231 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848505 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229296 7.992558 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163920 27 C 7.966039 3.767664 9.666356 1.403456 7.754463 28 C 9.991051 4.412899 12.145604 2.424964 9.996019 29 C 9.120060 4.950961 10.888660 2.425607 8.716490 30 C 10.072155 5.213359 12.072665 2.799705 9.795328 31 C 11.306155 6.618452 13.332007 4.228497 10.879401 32 H 4.796137 4.234465 4.852519 5.688891 5.923528 33 H 3.248881 3.772376 6.102532 4.616805 3.889311 34 H 2.646589 4.486131 5.144082 5.965873 4.132300 35 H 6.302707 4.869320 5.724861 4.861528 6.450921 36 H 5.962121 5.803428 4.326552 6.374324 6.414024 37 H 6.875397 4.699028 5.950027 5.372815 7.496382 38 H 3.673157 5.579497 5.078937 5.530391 3.132635 39 H 4.561117 7.205004 3.375561 7.307942 4.113677 40 H 4.628859 8.526016 2.163880 9.961495 5.923758 41 H 5.526696 9.388178 2.146381 9.745328 5.212949 42 H 1.080777 6.913454 4.802095 8.234465 3.148975 43 H 7.577627 1.081162 9.804316 2.946045 8.441353 44 H 3.134276 8.478480 5.777510 8.573177 1.081169 45 H 9.129546 2.740621 11.320888 2.164256 9.571455 46 H 7.305540 4.027152 8.744231 2.147713 6.984419 47 H 10.875707 5.078810 13.146373 3.409895 10.940108 48 H 9.419739 5.892394 11.023351 3.410798 8.786306 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721006 4.889247 6.811796 6.127487 6.989199 34 H 7.010731 6.408480 8.228723 7.720505 8.544550 35 H 6.183982 4.658808 7.121705 5.839221 6.976732 36 H 7.659741 6.338579 8.713615 7.572272 8.678385 37 H 6.511582 5.577224 7.608510 6.821589 7.746674 38 H 6.870219 5.151961 7.714892 6.226480 7.437782 39 H 8.702324 6.877811 9.572997 7.942251 9.238212 40 H 11.146307 10.185176 12.371091 11.508814 12.540436 41 H 11.132323 9.362308 12.046867 10.424760 11.728065 42 H 9.267901 8.513062 10.394506 9.725291 10.605129 43 H 2.929414 4.310474 4.261211 5.311821 5.293567 44 H 9.747151 8.184632 10.470869 9.027871 10.144004 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303210 3.305282 0.000000 34 H 9.906945 2.580051 1.778741 0.000000 35 H 8.216289 3.061734 4.281752 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053004 2.485091 4.904462 4.855809 1.774381 38 H 8.601999 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302694 4.507413 4.623818 3.485580 40 H 13.889912 4.520847 6.126348 4.664962 6.461756 41 H 12.858349 5.800981 6.571342 6.164227 5.526217 42 H 11.887142 4.723773 3.643594 2.545261 6.708989 43 H 6.627850 5.173382 4.588805 5.251778 5.931970 44 H 11.133499 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938103 7.036806 6.643063 46 H 4.598775 5.559545 4.387216 5.894409 3.816372 47 H 2.672886 8.958306 7.709240 9.076293 8.137529 48 H 2.673323 8.039368 6.611505 8.245472 6.065137 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973873 6.189570 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196090 7.014372 4.497942 5.229188 4.223846 43 H 6.849705 5.676359 6.556611 8.259968 9.370426 44 H 7.089795 8.242459 3.651737 4.471452 6.714679 45 H 7.968641 6.712027 7.407875 9.222115 11.204174 46 H 5.511449 4.978099 4.227688 5.849166 9.409805 47 H 9.698665 8.516822 8.751714 10.635862 13.286642 48 H 7.819828 7.242062 6.308672 7.905745 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577738 0.000000 44 H 5.418927 4.165960 9.274572 0.000000 45 H 11.589064 9.329975 2.284371 10.237021 0.000000 46 H 8.332398 7.915461 4.775621 7.386170 4.298246 47 H 13.104341 11.234548 4.719092 11.424057 2.460390 48 H 10.350177 10.114505 6.331458 8.976944 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213734794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670862044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1128. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000972 -0.000001339 -0.000001116 2 9 0.000000652 -0.000000947 0.000000817 3 9 -0.000000559 0.000000912 0.000002152 4 8 -0.000000428 0.000000623 0.000000547 5 7 0.000000354 -0.000000415 0.000002239 6 7 0.000000035 -0.000000097 -0.000001196 7 7 -0.000000249 -0.000000006 0.000002084 8 7 0.000000184 -0.000000653 0.000003275 9 7 -0.000000720 0.000000803 -0.000002675 10 6 -0.000000088 0.000000071 0.000000386 11 6 0.000000077 -0.000000214 -0.000000536 12 6 0.000000415 -0.000000626 0.000001005 13 6 -0.000000244 0.000000265 0.000000945 14 6 -0.000000377 0.000000522 -0.000001101 15 6 0.000000430 -0.000000654 -0.000000998 16 6 0.000000198 -0.000000185 0.000000935 17 6 -0.000000574 0.000001015 0.000001307 18 6 0.000000326 -0.000000638 -0.000001534 19 6 0.000000150 -0.000000038 0.000001556 20 6 -0.000000762 0.000001285 0.000001569 21 6 0.000000599 -0.000000592 0.000002580 22 6 0.000000893 -0.000001535 -0.000001573 23 6 -0.000000519 0.000000688 0.000001806 24 6 0.000000198 -0.000000311 -0.000001766 25 6 0.000000051 0.000000703 0.000003268 26 6 0.000000516 -0.000000771 -0.000002269 27 6 -0.000000277 0.000000401 -0.000001604 28 6 0.000000248 -0.000000471 -0.000002507 29 6 -0.000000547 0.000000691 -0.000001818 30 6 -0.000000331 0.000000232 -0.000002217 31 6 -0.000000287 0.000000642 -0.000002582 32 1 0.000000410 -0.000000580 -0.000000530 33 1 0.000000500 -0.000000676 0.000000742 34 1 0.000000801 -0.000001085 0.000000907 35 1 -0.000000648 0.000000911 -0.000001129 36 1 -0.000000522 0.000000762 -0.000000792 37 1 -0.000000259 0.000000314 -0.000001785 38 1 -0.000000481 0.000000726 0.000001069 39 1 -0.000000964 0.000001446 0.000001066 40 1 0.000000328 -0.000000449 0.000001582 41 1 -0.000001198 0.000001834 0.000001811 42 1 0.000000950 -0.000001194 0.000002505 43 1 0.000001215 -0.000001902 -0.000001813 44 1 -0.000000373 0.000000688 0.000003541 45 1 0.000000855 -0.000001331 -0.000002493 46 1 -0.000000526 0.000000707 -0.000001168 47 1 0.000000471 -0.000000795 -0.000002904 48 1 -0.000000893 0.000001261 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003541 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000208 RMS 0.000000043 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= 1.23D-11 DEPred=-6.54D-12 R=-1.88D+00 Trust test=-1.88D+00 RLast= 6.49D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-3.66526228D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 -0.00000 -0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 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0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.280076D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641729 2.626066 2 9 0 -3.561113 -1.002416 1.756590 3 9 0 -6.955645 -0.902764 -1.472390 4 8 0 -0.769952 0.268964 -1.209475 5 7 0 -2.130630 1.985608 0.760085 6 7 0 1.554265 -1.071632 0.258285 7 7 0 -1.849565 2.695023 -0.354454 8 7 0 -3.718505 3.485786 0.630283 9 7 0 8.607279 0.942414 -1.740286 10 6 0 -1.496286 -0.218676 -0.105498 11 6 0 -0.874462 -1.586271 0.302042 12 6 0 -1.374071 0.792762 1.062297 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802681 -2.538954 -0.892615 15 6 0 0.487238 -1.411437 0.912905 16 6 0 -3.933904 -0.794989 0.471488 17 6 0 -3.418629 -0.215426 -1.772594 18 6 0 2.653130 -0.967860 1.079330 19 6 0 -5.274814 -0.964060 0.165420 20 6 0 -4.753953 -0.374359 -2.131864 21 6 0 -3.251901 2.459095 1.323215 22 6 0 2.408397 -1.239972 2.402976 23 6 0 -5.662015 -0.746225 -1.150367 24 6 0 3.939747 -0.572672 0.493812 25 6 0 -2.830417 3.583203 -0.386436 26 6 0 5.137017 -0.648834 1.222033 27 6 0 3.977546 -0.103127 -0.828227 28 6 0 6.339013 -0.258786 0.653345 29 6 0 5.174339 0.288096 -1.408405 30 6 0 6.362769 0.213439 -0.667802 31 6 0 7.599865 0.615073 -1.259184 32 1 0 -1.534427 -2.011543 1.065250 33 1 0 -0.322363 1.061077 1.186868 34 1 0 -1.753691 0.384197 1.997454 35 1 0 -0.131598 -2.137449 -1.653286 36 1 0 -1.793616 -2.675180 -1.333742 37 1 0 -0.427004 -3.514962 -0.574575 38 1 0 -0.980847 1.219572 -1.284079 39 1 0 -2.686648 0.069184 -2.520297 40 1 0 -5.989029 -1.252781 0.927814 41 1 0 -5.091582 -0.214690 -3.150124 42 1 0 -3.676784 2.036287 2.222540 43 1 0 3.091389 -1.215978 3.240745 44 1 0 -2.896512 4.326368 -1.168909 45 1 0 5.135840 -1.027270 2.239294 46 1 0 3.051014 -0.047991 -1.389677 47 1 0 7.261723 -0.321942 1.221135 48 1 0 5.196979 0.653262 -2.430226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549445 4.266677 6.301180 0.000000 5 N 4.998496 3.459421 6.050405 2.945756 0.000000 6 N 2.562240 5.330741 8.685753 3.058349 4.814247 7 N 5.872947 4.588787 6.345542 2.789693 1.350728 8 N 7.093356 4.630043 5.844628 4.735675 2.188317 9 N 9.346145 12.809382 15.674216 9.416356 11.074421 10 C 3.816983 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594275 2.913393 6.360300 2.408376 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826774 14 C 3.952539 4.121672 6.393138 2.825929 4.996651 15 C 1.749683 4.155508 7.832297 2.984756 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326681 17 C 6.231267 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251135 9.942035 4.299517 5.631097 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139677 4.562306 21 C 5.881778 3.502212 5.730203 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042677 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856276 24 C 3.976362 7.618543 11.076303 5.078465 6.592813 25 C 7.018080 5.114135 6.190372 3.988370 2.087228 26 C 4.704354 8.721711 12.391806 6.453438 7.744184 27 C 4.966231 8.020061 10.981304 4.777294 6.647960 28 C 6.078596 9.989126 13.478924 7.367904 8.762623 29 C 6.285159 9.380338 12.188468 5.947649 7.806822 30 C 6.760332 10.287828 13.389302 7.153474 8.793024 31 C 8.185128 11.673842 14.635988 8.377117 10.031866 32 H 2.798066 2.367223 6.087578 3.310515 4.052876 33 H 3.247172 3.882279 7.411394 2.563247 2.075267 34 H 3.287745 2.290739 6.384075 3.356400 2.058563 35 H 4.398907 4.967608 6.937203 2.528890 5.178811 36 H 4.822863 3.933489 5.459599 3.119505 5.120609 37 H 3.893312 4.644336 7.088921 3.852118 5.911001 38 H 5.147879 4.565159 6.343341 0.976575 2.467269 39 H 6.424909 4.494973 4.501902 2.330642 3.839628 40 H 6.968559 2.577659 2.611100 5.841445 5.040093 41 H 8.343925 5.199874 2.600570 4.761988 5.375712 42 H 5.775808 3.076395 5.748171 4.832373 2.128834 43 H 2.450048 6.819392 11.102011 6.076139 6.608579 44 H 7.960975 6.115241 6.626649 4.581095 3.128378 45 H 4.437414 8.710374 12.648957 6.960791 8.004192 46 H 4.891121 7.384453 10.043440 3.838321 5.967113 47 H 6.783149 10.857418 14.481919 8.412184 9.682647 48 H 7.108838 9.847582 12.289220 6.102637 8.102288 6 7 8 9 10 6 N 0.000000 7 N 5.113629 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692883 12.806768 0.000000 10 C 3.188375 2.945578 4.382085 10.300616 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563362 2.419066 3.596580 10.368424 1.549739 13 C 4.629673 3.311497 4.123604 11.727968 1.531759 14 C 3.005461 5.364708 6.864309 10.069052 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499272 4.148112 4.289131 12.852696 2.570415 17 C 5.439415 3.597749 4.422976 12.081561 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830558 5.038997 4.737017 14.141389 3.860864 20 C 6.781785 4.584295 4.858223 13.431669 3.839633 21 C 6.057998 2.199269 1.323619 12.342022 3.506260 22 C 2.314644 6.420113 7.938146 7.768884 4.752057 23 C 7.359680 5.197158 4.985766 14.380969 4.327049 24 C 2.448461 6.701755 8.668249 5.391895 5.480415 25 C 6.427176 1.323615 1.353480 11.816411 4.038949 26 C 3.734124 7.904367 9.791094 4.832196 6.778502 27 C 2.826801 6.481461 8.616076 4.833160 5.522548 28 C 4.869354 8.763188 10.732010 3.509612 7.872063 29 C 4.210897 7.499289 9.667686 3.510463 6.815543 30 C 5.062682 8.584804 10.678266 2.592191 7.890986 31 C 6.457319 9.717842 11.828634 1.163398 9.206850 32 H 3.327859 4.926118 5.931275 10.929369 2.141607 33 H 2.988720 2.716211 4.209844 9.397915 2.164734 34 H 4.010826 3.298573 3.917844 11.028691 2.202754 35 H 2.762644 5.290667 7.049919 9.266126 2.817749 36 H 4.039087 5.459049 6.746858 11.019568 2.762499 37 H 3.254066 6.374641 7.829185 10.141270 3.496985 38 H 3.749040 1.948288 4.036741 9.602974 1.929582 39 H 5.196857 3.505227 4.760678 11.354459 2.707596 40 H 7.575115 5.862127 5.262872 14.999662 4.724600 41 H 7.517904 5.176183 5.465377 13.819744 4.711254 42 H 6.393851 3.227006 2.153618 12.953716 3.906301 43 H 3.358371 7.254958 8.677313 7.739145 5.765304 44 H 7.140357 2.102550 2.149266 12.004783 4.873283 45 H 4.093171 8.329399 10.067573 5.636275 7.080747 46 H 2.450281 5.710646 7.899000 5.654725 4.728233 47 H 5.836454 9.726259 11.636722 3.489862 8.858518 48 H 4.844865 7.624394 9.842548 3.491386 7.138937 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395273 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857952 5.827532 20 C 4.737413 4.794626 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397271 22 C 3.912928 4.498498 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185889 6.520193 24 C 4.923491 5.515818 6.979311 5.317807 3.577567 25 C 5.569849 3.465016 4.005097 6.469060 6.135271 26 C 6.153296 6.670681 8.285592 6.582120 4.722031 27 C 5.198000 5.745999 6.965667 5.365442 4.114057 28 C 7.343014 7.795169 9.378954 7.654603 5.969862 29 C 6.559487 7.017174 8.230608 6.631969 5.499619 30 C 7.520442 7.949059 9.357857 7.679184 6.297676 31 C 8.893680 9.271050 10.651395 8.982485 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069579 35 H 2.163088 4.183810 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728837 39 H 3.740341 3.883479 2.130571 3.605699 4.904352 40 H 5.163488 5.049769 3.426916 5.645034 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966311 2.862692 3.708377 6.236785 5.562465 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182834 6.978977 45 H 6.339492 6.861252 8.568461 6.881866 4.849371 46 H 4.542860 5.128393 6.104236 4.615509 3.705916 47 H 8.284972 8.708887 10.371852 8.626569 6.868453 48 H 7.024470 7.442840 8.469465 6.967812 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094496 6.831756 4.141335 4.714042 22 C 6.644806 7.241499 1.373309 8.007154 8.521344 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595898 4.086198 7.275296 5.192035 4.733794 26 C 9.103093 9.074950 2.508354 10.470054 10.447739 27 C 8.047297 7.457067 2.478027 9.345304 8.832446 28 C 10.288509 10.054782 3.777564 11.645449 11.437860 29 C 9.363075 8.615409 3.758024 10.640941 9.976634 30 C 10.408476 9.852930 4.267243 11.726640 11.228111 31 C 11.747822 11.061669 5.696008 13.049158 12.424063 32 H 2.755005 3.850924 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603014 5.447138 5.719567 34 H 2.910736 4.164713 4.700116 4.191951 5.160256 35 H 4.557894 3.809590 4.073062 5.580072 4.970280 36 H 3.372655 2.980545 5.339607 4.158624 3.833324 37 H 4.559699 4.612159 4.325546 5.527744 5.568754 38 H 3.982589 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338925 4.593251 7.099270 3.973352 5.092381 43 H 7.563119 8.277380 2.219313 8.917087 9.545818 44 H 5.476804 4.611392 7.992618 5.951923 5.145308 45 H 9.243342 9.483316 2.740967 10.615398 10.832420 46 H 7.267119 6.483127 2.664670 8.519209 7.846965 47 H 11.230664 11.092505 4.655797 12.597286 12.474847 48 H 9.689706 8.684227 4.627762 10.909242 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848524 2.536775 9.743064 0.000000 25 C 2.089060 7.647811 5.229291 7.992576 0.000000 26 C 8.946698 3.031409 11.056983 1.403410 9.163914 27 C 7.966091 3.767667 9.666359 1.403456 7.754520 28 C 9.991058 4.412899 12.145603 2.424965 9.996023 29 C 9.120116 4.950964 10.888663 2.425607 8.716552 30 C 10.072189 5.213361 12.072665 2.799706 9.795363 31 C 11.306194 6.618454 13.332008 4.228498 10.879442 32 H 4.796131 4.234465 4.852522 5.688890 5.923527 33 H 3.248883 3.772373 6.102532 4.616822 3.889311 34 H 2.646589 4.486129 5.144087 5.965885 4.132301 35 H 6.302703 4.869322 5.724853 4.861523 6.450922 36 H 5.962113 5.803429 4.326546 6.374319 6.414024 37 H 6.875392 4.699031 5.950024 5.372805 7.496382 38 H 3.673157 5.579490 5.078934 5.530397 3.132638 39 H 4.561115 7.204998 3.375561 7.307938 4.113680 40 H 4.628848 8.526021 2.163879 9.961501 5.923750 41 H 5.526691 9.388174 2.146381 9.745323 5.212948 42 H 1.080777 6.913455 4.802085 8.234483 3.148975 43 H 7.577626 1.081162 9.804317 2.946047 8.441349 44 H 3.134277 8.478476 5.777504 8.573195 1.081169 45 H 9.129521 2.740617 11.320887 2.164256 9.571425 46 H 7.305614 4.027157 8.744237 2.147713 6.984504 47 H 10.875701 5.078808 13.146370 3.409895 10.940097 48 H 9.419815 5.892398 11.023355 3.410798 8.786394 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132630 8.076688 7.510982 8.385685 33 H 5.721002 4.889294 6.811800 6.127534 6.989225 34 H 7.010727 6.408514 8.228726 7.720539 8.544570 35 H 6.183990 4.658782 7.121708 5.839195 6.976722 36 H 7.659748 6.338558 8.713618 7.572250 8.678376 37 H 6.511592 5.577187 7.608513 6.821552 7.746656 38 H 6.870211 5.151990 7.714889 6.226510 7.437795 39 H 8.702317 6.877811 9.572990 7.942251 9.238208 40 H 11.146310 10.185186 12.371095 11.508823 12.540443 41 H 11.132317 9.362304 12.046860 10.424755 11.728059 42 H 9.267900 8.513110 10.394514 9.725344 10.605162 43 H 2.929411 4.310481 4.261211 5.311828 5.293572 44 H 9.747144 8.184691 10.470872 9.027936 10.144041 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303239 3.305282 0.000000 34 H 9.906968 2.580050 1.778741 0.000000 35 H 8.216277 3.061735 4.281756 4.724171 0.000000 36 H 9.953331 2.502549 4.741063 4.523080 1.775829 37 H 9.052983 2.485091 4.904464 4.855809 1.774381 38 H 8.602015 4.033101 2.562089 3.473270 3.482403 39 H 10.377897 4.302696 4.507413 4.623821 3.485573 40 H 13.889920 4.520851 6.126349 4.664966 6.461750 41 H 12.858343 5.800984 6.571342 6.164231 5.526207 42 H 11.887180 4.723764 3.643596 2.545260 6.708982 43 H 6.627855 5.173382 4.588801 5.251775 5.931972 44 H 11.133543 6.856811 4.778917 5.183879 7.047006 45 H 4.583454 6.843949 5.938078 7.036787 6.643085 46 H 4.598775 5.559539 4.387286 5.894458 3.816325 47 H 2.672886 8.958309 7.709232 9.076288 8.137540 48 H 2.673324 8.039363 6.611566 8.245518 6.065099 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120409 4.662396 2.400288 0.000000 40 H 4.973866 6.189569 6.007236 4.954067 0.000000 41 H 4.497759 6.267658 4.736810 2.502193 4.302630 42 H 6.196078 7.014363 4.497941 5.229184 4.223832 43 H 6.849706 5.676362 6.556604 8.259962 9.370432 44 H 7.089797 8.242461 3.651741 4.471454 6.714671 45 H 7.968661 6.712057 7.407856 9.222107 11.204176 46 H 5.511414 4.978041 4.227738 5.849170 9.409817 47 H 9.698674 8.516835 8.751704 10.635854 13.286644 48 H 7.819796 7.242010 6.308716 7.905747 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431050 7.577739 0.000000 44 H 5.418925 4.165960 9.274568 0.000000 45 H 11.589059 9.329952 2.284359 10.236990 0.000000 46 H 8.332396 7.915528 4.775630 7.386258 4.298247 47 H 13.104333 11.234544 4.719090 11.424046 2.460388 48 H 10.350173 10.114576 6.331467 8.977038 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213082707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670209655 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 629. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001014 -0.000001778 -0.000001276 2 9 0.000000673 -0.000000952 0.000000798 3 9 -0.000000568 0.000000915 0.000002166 4 8 -0.000000461 0.000000746 0.000000366 5 7 0.000000271 -0.000000435 0.000001587 6 7 0.000000194 -0.000000324 -0.000001124 7 7 0.000000216 0.000000557 0.000002471 8 7 0.000000552 0.000000177 0.000003591 9 7 -0.000000568 0.000000870 -0.000002739 10 6 0.000000036 0.000000059 0.000000572 11 6 0.000000131 -0.000000110 -0.000000522 12 6 0.000000433 -0.000000538 0.000000961 13 6 -0.000000087 0.000000324 0.000000887 14 6 -0.000000349 0.000000468 -0.000001085 15 6 0.000000201 -0.000000318 -0.000000886 16 6 0.000000151 -0.000000273 0.000001264 17 6 -0.000000779 0.000001050 0.000001067 18 6 0.000000509 -0.000000711 -0.000001528 19 6 -0.000000049 -0.000000019 0.000001400 20 6 -0.000000862 0.000001211 0.000001683 21 6 0.000000440 -0.000000869 0.000002692 22 6 0.000000914 -0.000001166 -0.000001602 23 6 -0.000000328 0.000000751 0.000001689 24 6 0.000000185 -0.000000405 -0.000001823 25 6 -0.000000393 -0.000000424 0.000002867 26 6 0.000000357 -0.000000779 -0.000002334 27 6 -0.000000350 0.000000364 -0.000001417 28 6 0.000000259 -0.000000517 -0.000002451 29 6 -0.000000574 0.000000723 -0.000001775 30 6 -0.000000217 0.000000282 -0.000002291 31 6 -0.000000481 0.000000567 -0.000002520 32 1 0.000000354 -0.000000608 -0.000000513 33 1 0.000000448 -0.000000673 0.000000746 34 1 0.000000738 -0.000001145 0.000000911 35 1 -0.000000646 0.000000924 -0.000001122 36 1 -0.000000552 0.000000760 -0.000000802 37 1 -0.000000260 0.000000316 -0.000001788 38 1 -0.000000431 0.000000713 0.000001101 39 1 -0.000000921 0.000001433 0.000001108 40 1 0.000000363 -0.000000447 0.000001609 41 1 -0.000001176 0.000001823 0.000001873 42 1 0.000000799 -0.000001232 0.000002643 43 1 0.000001227 -0.000001847 -0.000001852 44 1 -0.000000354 0.000000676 0.000003574 45 1 0.000000842 -0.000001364 -0.000002514 46 1 -0.000000498 0.000000741 -0.000001152 47 1 0.000000490 -0.000000814 -0.000002929 48 1 -0.000000892 0.000001298 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003591 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000337 RMS 0.000000060 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.32D-11 DEPred=-1.28D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 8.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-8.02694525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000240 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.370333D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641755 2.626065 2 9 0 -3.561106 -1.002406 1.756599 3 9 0 -6.955655 -0.902761 -1.472363 4 8 0 -0.769955 0.268941 -1.209491 5 7 0 -2.130614 1.985610 0.760058 6 7 0 1.554261 -1.071638 0.258287 7 7 0 -1.849546 2.695012 -0.354489 8 7 0 -3.718470 3.485808 0.630255 9 7 0 8.607265 0.942466 -1.740263 10 6 0 -1.496286 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302044 12 6 0 -1.374061 0.792762 1.062280 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538971 -0.892605 15 6 0 0.487235 -1.411447 0.912906 16 6 0 -3.933903 -0.794985 0.471498 17 6 0 -3.418638 -0.215441 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274815 -0.964053 0.165438 20 6 0 -4.753964 -0.374371 -2.131853 21 6 0 -3.251874 2.459117 1.323193 22 6 0 2.408396 -1.239988 2.402976 23 6 0 -5.662023 -0.746226 -1.150348 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830393 3.583199 -0.386475 26 6 0 5.137020 -0.648887 1.222018 27 6 0 3.977531 -0.103065 -0.828201 28 6 0 6.339014 -0.258827 0.653335 29 6 0 5.174322 0.288172 -1.408374 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615112 -1.259165 32 1 0 -1.534432 -2.011545 1.065255 33 1 0 -0.322351 1.061071 1.186847 34 1 0 -1.753684 0.384208 1.997441 35 1 0 -0.131602 -2.137475 -1.653279 36 1 0 -1.793624 -2.675196 -1.333732 37 1 0 -0.427016 -3.514980 -0.574558 38 1 0 -0.980844 1.219551 -1.284100 39 1 0 -2.686660 0.069161 -2.520300 40 1 0 -5.989027 -1.252765 0.927839 41 1 0 -5.091598 -0.214708 -3.150112 42 1 0 -3.676755 2.036324 2.222527 43 1 0 3.091389 -1.215992 3.240744 44 1 0 -2.896484 4.326356 -1.168956 45 1 0 5.135849 -1.027377 2.239260 46 1 0 3.050992 -0.047889 -1.389638 47 1 0 7.261730 -0.322023 1.221111 48 1 0 5.196954 0.653389 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549461 4.266678 6.301180 0.000000 5 N 4.998517 3.459428 6.050406 2.945754 0.000000 6 N 2.562240 5.330732 8.685755 3.058350 4.814233 7 N 5.872967 4.588794 6.345546 2.789690 1.350728 8 N 7.093376 4.630062 5.844648 4.735677 2.188316 9 N 9.346143 12.809365 15.674218 9.416348 11.074376 10 C 3.816993 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594295 2.913395 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423331 2.826776 14 C 3.952530 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326685 17 C 6.231273 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251125 9.942035 4.299522 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139678 4.562305 21 C 5.881798 3.502228 5.730214 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042688 5.805710 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076303 5.078466 6.592793 25 C 7.018101 5.114145 6.190378 3.988366 2.087227 26 C 4.704354 8.721705 12.391808 6.453448 7.744190 27 C 4.966228 8.020040 10.981302 4.777278 6.647899 28 C 6.078595 9.989118 13.478927 7.367910 8.762618 29 C 6.285156 9.380316 12.188468 5.947634 7.806758 30 C 6.760331 10.287813 13.389303 7.153470 8.792987 31 C 8.185126 11.673825 14.635990 8.377111 10.031825 32 H 2.798064 2.367218 6.087574 3.310515 4.052879 33 H 3.247194 3.882279 7.411393 2.563251 2.075267 34 H 3.287765 2.290737 6.384069 3.356400 2.058564 35 H 4.398899 4.967609 6.937214 2.528889 5.178810 36 H 4.822856 3.933493 5.459607 3.119499 5.120609 37 H 3.893297 4.644334 7.088925 3.852117 5.911001 38 H 5.147896 4.565161 6.343344 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330641 3.839624 40 H 6.968554 2.577659 2.611100 5.841446 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375710 42 H 5.775828 3.076417 5.748184 4.832378 2.128835 43 H 2.450050 6.819384 11.102008 6.076150 6.608583 44 H 7.960996 6.115251 6.626657 4.581090 3.128377 45 H 4.437413 8.710374 12.648958 6.960808 8.004225 46 H 4.891118 7.384426 10.043437 3.838290 5.967022 47 H 6.783149 10.857414 14.481923 8.412195 9.682657 48 H 7.108835 9.847555 12.289219 6.102612 8.102200 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602348 10.692834 12.806705 0.000000 10 C 3.188371 2.945577 4.382091 10.300604 0.000000 11 C 2.483039 4.439739 5.824273 10.023412 1.556622 12 C 3.563350 2.419065 3.596581 10.368391 1.549739 13 C 4.629671 3.311499 4.123617 11.727962 1.531760 14 C 3.005466 5.364706 6.864317 10.069069 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528675 16 C 5.499267 4.148118 4.289150 12.852686 2.570415 17 C 5.439417 3.597749 4.422987 12.081562 2.544528 18 C 1.375640 5.978847 7.786794 6.859393 4.379810 19 C 6.830555 5.039003 4.737038 14.141382 3.860864 20 C 6.781788 4.584297 4.858237 13.431674 3.839634 21 C 6.057986 2.199269 1.323620 12.341968 3.506265 22 C 2.314645 6.420118 7.938146 7.768881 4.752060 23 C 7.359680 5.197161 4.985785 14.380969 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480410 25 C 6.427162 1.323615 1.353480 11.816354 4.038949 26 C 3.734121 7.904375 9.791097 4.832196 6.778505 27 C 2.826805 6.481394 8.616004 4.833160 5.522529 28 C 4.869352 8.763184 10.731999 3.509613 7.872063 29 C 4.210900 7.499218 9.667607 3.510464 6.815524 30 C 5.062683 8.584766 10.678217 2.592191 7.890976 31 C 6.457319 9.717797 11.828577 1.163398 9.206839 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988703 2.716211 4.209841 9.397877 2.164735 34 H 4.010816 3.298573 3.917844 11.028661 2.202753 35 H 2.762648 5.290663 7.049926 9.266143 2.817750 36 H 4.039091 5.459046 6.746870 11.019584 2.762498 37 H 3.254075 6.374639 7.829193 10.141299 3.496985 38 H 3.749035 1.948284 4.036741 9.602953 1.929583 39 H 5.196862 3.505224 4.760683 11.354464 2.707596 40 H 7.575111 5.862134 5.262894 14.999652 4.724600 41 H 7.517909 5.176184 5.465389 13.819754 4.711254 42 H 6.393840 3.227006 2.153618 12.953663 3.906309 43 H 3.358371 7.254964 8.677313 7.739139 5.765308 44 H 7.140343 2.102550 2.149265 12.004722 4.873282 45 H 4.093163 8.329434 10.067606 5.636277 7.080757 46 H 2.450290 5.710544 7.898898 5.654725 4.728203 47 H 5.836450 9.726272 11.636729 3.489862 8.858523 48 H 4.844870 7.624295 9.842439 3.491386 7.138912 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802088 2.524083 3.400163 5.990756 5.397271 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569849 3.465015 4.005100 6.469058 6.135269 26 C 6.153292 6.670685 8.285594 6.582111 4.722028 27 C 5.198004 5.745952 6.965655 5.365471 4.114059 28 C 7.343012 7.795165 9.378955 7.654600 5.969860 29 C 6.559491 7.017126 8.230597 6.631998 5.499621 30 C 7.520444 7.949032 9.357852 7.679198 6.297676 31 C 8.893682 9.271020 10.651389 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155654 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616070 34 H 2.744124 1.088832 2.862890 4.219210 3.069577 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883477 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645038 6.478223 41 H 5.619858 5.707830 3.426486 5.375248 7.004547 42 H 4.966320 2.862694 3.708389 6.236797 5.562467 43 H 4.949856 5.359202 7.150852 5.830840 3.498379 44 H 6.419631 4.447749 4.797357 7.182831 6.978974 45 H 6.339484 6.861277 8.568467 6.881840 4.849365 46 H 4.542868 5.128322 6.104218 4.615559 3.705921 47 H 8.284968 8.708895 10.371856 8.626557 6.868451 48 H 7.024477 7.442776 8.469449 6.967854 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432161 4.094503 6.831745 4.141350 4.714050 22 C 6.644802 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876815 7.707786 1.467783 9.228710 9.083721 25 C 4.595905 4.086198 7.275287 5.192043 4.733796 26 C 9.103091 9.074956 2.508353 10.470053 10.447745 27 C 8.047283 7.457064 2.478026 9.345295 8.832447 28 C 10.288506 10.054789 3.777563 11.645446 11.437866 29 C 9.363061 8.615407 3.758024 10.640931 9.976635 30 C 10.408468 9.852932 4.267242 11.726634 11.228115 31 C 11.747813 11.061671 5.696008 13.049151 12.424068 32 H 2.755000 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603003 5.447137 5.719568 34 H 2.910731 4.164708 4.700108 4.191946 5.160251 35 H 4.557899 3.809600 4.073063 5.580080 4.970292 36 H 3.372661 2.980548 5.339609 4.158632 3.833329 37 H 4.559699 4.612162 4.325551 5.527746 5.568758 38 H 3.982592 2.870656 4.855549 5.030654 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338943 4.593260 7.099259 3.973370 5.092391 43 H 7.563115 8.277384 2.219312 8.917083 9.545821 44 H 5.476811 4.611392 7.992609 5.951931 5.145311 45 H 9.243343 9.483324 2.740965 10.615398 10.832426 46 H 7.267100 6.483119 2.664670 8.519195 7.846962 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689688 8.684221 4.627762 10.909229 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848500 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229297 7.992553 0.000000 26 C 8.946701 3.031410 11.056985 1.403410 9.163921 27 C 7.966025 3.767663 9.666355 1.403456 7.754449 28 C 9.991049 4.412899 12.145605 2.424964 9.996018 29 C 9.120046 4.950960 10.888660 2.425607 8.716474 30 C 10.072146 5.213358 12.072665 2.799705 9.795320 31 C 11.306145 6.618452 13.332008 4.228497 10.879391 32 H 4.796139 4.234465 4.852518 5.688891 5.923528 33 H 3.248881 3.772376 6.102532 4.616801 3.889311 34 H 2.646589 4.486132 5.144081 5.965870 4.132300 35 H 6.302708 4.869320 5.724864 4.861529 6.450920 36 H 5.962123 5.803428 4.326554 6.374325 6.414023 37 H 6.875399 4.699027 5.950027 5.372817 7.496381 38 H 3.673157 5.579499 5.078937 5.530390 3.132634 39 H 4.561118 7.205006 3.375561 7.307944 4.113676 40 H 4.628864 8.526014 2.163880 9.961494 5.923760 41 H 5.526697 9.388179 2.146381 9.745330 5.212949 42 H 1.080777 6.913453 4.802099 8.234460 3.148975 43 H 7.577626 1.081162 9.804315 2.946044 8.441354 44 H 3.134276 8.478480 5.777511 8.573172 1.081169 45 H 9.129552 2.740622 11.320889 2.164255 9.571463 46 H 7.305522 4.027151 8.744230 2.147713 6.984398 47 H 10.875708 5.078810 13.146374 3.409895 10.940111 48 H 9.419720 5.892393 11.023350 3.410798 8.786284 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721007 4.889235 6.811795 6.127476 6.989192 34 H 7.010732 6.408471 8.228722 7.720496 8.544545 35 H 6.183979 4.658814 7.121704 5.839227 6.976735 36 H 7.659739 6.338584 8.713614 7.572277 8.678388 37 H 6.511580 5.577233 7.608510 6.821598 7.746679 38 H 6.870221 5.151954 7.714893 6.226473 7.437779 39 H 8.702327 6.877812 9.573000 7.942252 9.238214 40 H 11.146306 10.185174 12.371090 11.508811 12.540434 41 H 11.132325 9.362309 12.046869 10.424761 11.728067 42 H 9.267901 8.513049 10.394503 9.725278 10.605120 43 H 2.929414 4.310472 4.261211 5.311819 5.293566 44 H 9.747152 8.184617 10.470868 9.027854 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305283 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281752 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485090 4.904462 4.855810 1.774381 38 H 8.601995 4.033102 2.562091 3.473268 3.482402 39 H 10.377903 4.302693 4.507414 4.623817 3.485582 40 H 13.889911 4.520846 6.126348 4.664961 6.461757 41 H 12.858352 5.800980 6.571343 6.164225 5.526219 42 H 11.887132 4.723776 3.643593 2.545261 6.708992 43 H 6.627849 5.173382 4.588806 5.251778 5.931970 44 H 11.133488 6.856812 4.778917 5.183878 7.047003 45 H 4.583455 6.843941 5.938109 7.036811 6.643058 46 H 4.598775 5.559546 4.387198 5.894397 3.816383 47 H 2.672886 8.958306 7.709242 9.076295 8.137526 48 H 2.673323 8.039370 6.611489 8.245460 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120409 4.662399 2.400290 0.000000 40 H 4.973875 6.189570 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196094 7.014375 4.497943 5.229190 4.223852 43 H 6.849705 5.676359 6.556613 8.259970 9.370424 44 H 7.089794 8.242458 3.651736 4.471450 6.714682 45 H 7.968637 6.712020 7.407880 9.222117 11.204173 46 H 5.511458 4.978114 4.227676 5.849166 9.409802 47 H 9.698663 8.516819 8.751717 10.635865 13.286642 48 H 7.819836 7.242075 6.308661 7.905745 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418926 4.165960 9.274573 0.000000 45 H 11.589065 9.329980 2.284374 10.237029 0.000000 46 H 8.332399 7.915444 4.775619 7.386148 4.298246 47 H 13.104343 11.234548 4.719093 11.424060 2.460390 48 H 10.350179 10.114487 6.331456 8.976920 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213116910 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670244294 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2147 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 4.53D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000904 -0.000001035 -0.000001051 2 9 0.000000659 -0.000000949 0.000000865 3 9 -0.000000516 0.000000918 0.000002162 4 8 -0.000000438 0.000000569 0.000000593 5 7 0.000000496 -0.000000329 0.000002323 6 7 -0.000000029 0.000000059 -0.000001191 7 7 -0.000000641 -0.000000307 0.000001888 8 7 -0.000000185 -0.000000972 0.000003030 9 7 -0.000000717 0.000000796 -0.000002680 10 6 -0.000000076 0.000000093 0.000000361 11 6 0.000000091 -0.000000260 -0.000000557 12 6 0.000000419 -0.000000662 0.000001051 13 6 -0.000000221 0.000000261 0.000000940 14 6 -0.000000387 0.000000538 -0.000001118 15 6 0.000000506 -0.000000911 -0.000001048 16 6 0.000000176 -0.000000170 0.000000882 17 6 -0.000000571 0.000001014 0.000001303 18 6 0.000000300 -0.000000545 -0.000001520 19 6 0.000000145 -0.000000042 0.000001549 20 6 -0.000000744 0.000001297 0.000001571 21 6 0.000000720 -0.000000508 0.000002667 22 6 0.000000923 -0.000001783 -0.000001609 23 6 -0.000000569 0.000000674 0.000001820 24 6 0.000000197 -0.000000264 -0.000001752 25 6 0.000000563 0.000001154 0.000003536 26 6 0.000000537 -0.000000779 -0.000002262 27 6 -0.000000242 0.000000411 -0.000001640 28 6 0.000000248 -0.000000437 -0.000002574 29 6 -0.000000497 0.000000676 -0.000001805 30 6 -0.000000280 0.000000254 -0.000002242 31 6 -0.000000409 0.000000606 -0.000002513 32 1 0.000000416 -0.000000567 -0.000000522 33 1 0.000000504 -0.000000687 0.000000740 34 1 0.000000816 -0.000001076 0.000000908 35 1 -0.000000653 0.000000906 -0.000001127 36 1 -0.000000519 0.000000759 -0.000000793 37 1 -0.000000258 0.000000310 -0.000001783 38 1 -0.000000494 0.000000740 0.000001068 39 1 -0.000000967 0.000001448 0.000001059 40 1 0.000000328 -0.000000448 0.000001583 41 1 -0.000001194 0.000001835 0.000001802 42 1 0.000000974 -0.000001187 0.000002501 43 1 0.000001216 -0.000001934 -0.000001807 44 1 -0.000000411 0.000000704 0.000003524 45 1 0.000000862 -0.000001338 -0.000002492 46 1 -0.000000533 0.000000712 -0.000001171 47 1 0.000000459 -0.000000806 -0.000002895 48 1 -0.000000906 0.000001262 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000534 RMS 0.000000078 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= -5.00D-12 DEPred=-2.37D-11 R= 2.11D-01 Trust test= 2.11D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.63803602D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14011 D119 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.209786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641726 2.626068 2 9 0 -3.561113 -1.002412 1.756592 3 9 0 -6.955646 -0.902763 -1.472387 4 8 0 -0.769952 0.268959 -1.209477 5 7 0 -2.130628 1.985608 0.760080 6 7 0 1.554264 -1.071631 0.258286 7 7 0 -1.849563 2.695021 -0.354461 8 7 0 -3.718503 3.485786 0.630276 9 7 0 8.607277 0.942421 -1.740283 10 6 0 -1.496286 -0.218678 -0.105499 11 6 0 -0.874462 -1.586272 0.302044 12 6 0 -1.374069 0.792762 1.062295 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802682 -2.538957 -0.892611 15 6 0 0.487238 -1.411438 0.912906 16 6 0 -3.933904 -0.794987 0.471489 17 6 0 -3.418629 -0.215430 -1.772594 18 6 0 2.653129 -0.967861 1.079330 19 6 0 -5.274815 -0.964058 0.165422 20 6 0 -4.753953 -0.374362 -2.131863 21 6 0 -3.251899 2.459096 1.323210 22 6 0 2.408398 -1.239975 2.402976 23 6 0 -5.662016 -0.746225 -1.150365 24 6 0 3.939746 -0.572671 0.493813 25 6 0 -2.830413 3.583203 -0.386441 26 6 0 5.137018 -0.648846 1.222028 27 6 0 3.977543 -0.103112 -0.828222 28 6 0 6.339014 -0.258797 0.653341 29 6 0 5.174335 0.288112 -1.408399 30 6 0 6.362767 0.213443 -0.667801 31 6 0 7.599863 0.615078 -1.259182 32 1 0 -1.534427 -2.011543 1.065252 33 1 0 -0.322360 1.061077 1.186864 34 1 0 -1.753689 0.384199 1.997453 35 1 0 -0.131599 -2.137454 -1.653284 36 1 0 -1.793617 -2.675184 -1.333738 37 1 0 -0.427006 -3.514966 -0.574570 38 1 0 -0.980846 1.219568 -1.284083 39 1 0 -2.686649 0.069178 -2.520298 40 1 0 -5.989029 -1.252775 0.927818 41 1 0 -5.091583 -0.214695 -3.150123 42 1 0 -3.676782 2.036289 2.222536 43 1 0 3.091390 -1.215982 3.240745 44 1 0 -2.896507 4.326367 -1.168915 45 1 0 5.135843 -1.027295 2.239285 46 1 0 3.051009 -0.047966 -1.389668 47 1 0 7.261725 -0.321963 1.221128 48 1 0 5.196973 0.653290 -2.430215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549446 4.266677 6.301179 0.000000 5 N 4.998494 3.459420 6.050405 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058348 4.814243 7 N 5.872946 4.588786 6.345541 2.789693 1.350728 8 N 7.093354 4.630041 5.844625 4.735675 2.188317 9 N 9.346145 12.809380 15.674215 9.416354 11.074415 10 C 3.816982 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371545 2.395308 3.813932 12 C 3.594274 2.913393 6.360300 2.408376 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826774 14 C 3.952539 4.121673 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984756 4.291445 16 C 5.232138 1.354063 3.594606 3.737409 3.326680 17 C 6.231266 3.618673 3.615665 2.750859 3.594156 18 C 2.537153 6.251134 9.942035 4.299517 5.631095 19 C 6.550695 2.338817 2.347631 4.868723 4.352017 20 C 7.391093 4.115507 2.358297 4.139677 4.562305 21 C 5.881776 3.502210 5.730201 4.167885 1.341102 22 C 1.712961 6.009102 10.139894 5.042678 5.805708 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976362 7.618541 11.076302 5.078464 6.592809 25 C 7.018079 5.114135 6.190373 3.988371 2.087228 26 C 4.704354 8.721711 12.391807 6.453439 7.744187 27 C 4.966230 8.020058 10.981302 4.777290 6.647947 28 C 6.078596 9.989126 13.478924 7.367904 8.762624 29 C 6.285158 9.380334 12.188467 5.947645 7.806810 30 C 6.760332 10.287826 13.389301 7.153473 8.793018 31 C 8.185127 11.673840 14.635987 8.377115 10.031860 32 H 2.798066 2.367224 6.087579 3.310515 4.052876 33 H 3.247171 3.882279 7.411394 2.563248 2.075267 34 H 3.287743 2.290739 6.384075 3.356400 2.058563 35 H 4.398907 4.967609 6.937204 2.528890 5.178811 36 H 4.822863 3.933490 5.459600 3.119505 5.120609 37 H 3.893313 4.644337 7.088922 3.852117 5.911001 38 H 5.147879 4.565159 6.343341 0.976575 2.467270 39 H 6.424908 4.494973 4.501902 2.330642 3.839628 40 H 6.968558 2.577659 2.611100 5.841445 5.040092 41 H 8.343925 5.199874 2.600570 4.761987 5.375712 42 H 5.775806 3.076392 5.748168 4.832373 2.128834 43 H 2.450048 6.819393 11.102011 6.076141 6.608582 44 H 7.960974 6.115241 6.626651 4.581096 3.128378 45 H 4.437414 8.710376 12.648957 6.960794 8.004201 46 H 4.891120 7.384448 10.043438 3.838313 5.967093 47 H 6.783149 10.857419 14.481919 8.412185 9.682652 48 H 7.108837 9.847577 12.289218 6.102631 8.102271 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692877 12.806760 0.000000 10 C 3.188373 2.945577 4.382084 10.300614 0.000000 11 C 2.483038 4.439740 5.824266 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368419 1.549739 13 C 4.629671 3.311496 4.123603 11.727967 1.531759 14 C 3.005463 5.364708 6.864308 10.069055 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499271 4.148111 4.289129 12.852694 2.570415 17 C 5.439414 3.597749 4.422975 12.081560 2.544528 18 C 1.375641 5.978854 7.786804 6.859393 4.379811 19 C 6.830557 5.038996 4.737014 14.141387 3.860864 20 C 6.781785 4.584294 4.858220 13.431669 3.839633 21 C 6.057994 2.199269 1.323619 12.342015 3.506260 22 C 2.314644 6.420115 7.938148 7.768884 4.752057 23 C 7.359679 5.197156 4.985763 14.380968 4.327049 24 C 2.448461 6.701752 8.668245 5.391895 5.480414 25 C 6.427172 1.323615 1.353480 11.816402 4.038951 26 C 3.734123 7.904371 9.791098 4.832196 6.778503 27 C 2.826802 6.481447 8.616062 4.833160 5.522543 28 C 4.869354 8.763190 10.732012 3.509613 7.872063 29 C 4.210898 7.499276 9.667672 3.510463 6.815539 30 C 5.062682 8.584799 10.678260 2.592191 7.890984 31 C 6.457319 9.717836 11.828627 1.163398 9.206848 32 H 3.327859 4.926118 5.931274 10.929369 2.141607 33 H 2.988715 2.716211 4.209844 9.397909 2.164734 34 H 4.010822 3.298573 3.917844 11.028685 2.202754 35 H 2.762646 5.290667 7.049919 9.266129 2.817749 36 H 4.039088 5.459049 6.746857 11.019571 2.762499 37 H 3.254069 6.374641 7.829184 10.141274 3.496985 38 H 3.749037 1.948289 4.036741 9.602970 1.929582 39 H 5.196856 3.505227 4.760677 11.354459 2.707596 40 H 7.575114 5.862126 5.262868 14.999660 4.724600 41 H 7.517903 5.176183 5.465374 13.819744 4.711254 42 H 6.393847 3.227006 2.153618 12.953709 3.906300 43 H 3.358371 7.254961 8.677316 7.739144 5.765305 44 H 7.140354 2.102551 2.149266 12.004774 4.873285 45 H 4.093169 8.329409 10.067584 5.636275 7.080749 46 H 2.450283 5.710625 7.898979 5.654725 4.728226 47 H 5.836453 9.726266 11.636729 3.489862 8.858519 48 H 4.844866 7.624375 9.842528 3.491386 7.138932 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827532 20 C 4.737413 4.794626 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400153 5.990748 5.397270 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520193 24 C 4.923491 5.515815 6.979310 5.317808 3.577567 25 C 5.569850 3.465016 4.005099 6.469061 6.135271 26 C 6.153295 6.670682 8.285592 6.582117 4.722030 27 C 5.198001 5.745989 6.965664 5.365449 4.114058 28 C 7.343013 7.795169 9.378954 7.654602 5.969861 29 C 6.559488 7.017164 8.230605 6.631976 5.499620 30 C 7.520443 7.949054 9.357855 7.679187 6.297676 31 C 8.893680 9.271045 10.651394 8.982487 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525527 1.090954 2.737771 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728836 39 H 3.740341 3.883479 2.130571 3.605699 4.904352 40 H 5.163488 5.049769 3.426916 5.645035 6.478227 41 H 5.619857 5.707832 3.426486 5.375242 7.004544 42 H 4.966310 2.862692 3.708376 6.236784 5.562464 43 H 4.949855 5.359200 7.150852 5.830840 3.498378 44 H 6.419633 4.447750 4.797357 7.182836 6.978977 45 H 6.339490 6.861258 8.568463 6.881859 4.849369 46 H 4.542862 5.128377 6.104231 4.615521 3.705918 47 H 8.284971 8.708891 10.371852 8.626565 6.868452 48 H 7.024472 7.442827 8.469461 6.967821 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432145 4.094495 6.831754 4.141333 4.714040 22 C 6.644806 7.241500 1.373309 8.007155 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387876 24 C 7.876820 7.707783 1.467784 9.228714 9.083717 25 C 4.595899 4.086201 7.275294 5.192036 4.733796 26 C 9.103093 9.074950 2.508354 10.470054 10.447739 27 C 8.047294 7.457065 2.478027 9.345302 8.832445 28 C 10.288509 10.054783 3.777564 11.645449 11.437860 29 C 9.363072 8.615407 3.758024 10.640939 9.976632 30 C 10.408475 9.852929 4.267242 11.726639 11.228110 31 C 11.747821 11.061668 5.696008 13.049156 12.424063 32 H 2.755005 3.850924 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603011 5.447138 5.719567 34 H 2.910736 4.164713 4.700113 4.191951 5.160256 35 H 4.557895 3.809591 4.073062 5.580073 4.970281 36 H 3.372657 2.980545 5.339607 4.158626 3.833325 37 H 4.559700 4.612159 4.325547 5.527746 5.568755 38 H 3.982589 2.870653 4.855547 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338922 4.593250 7.099268 3.973349 5.092379 43 H 7.563120 8.277381 2.219313 8.917088 9.545819 44 H 5.476804 4.611394 7.992616 5.951924 5.145311 45 H 9.243343 9.483317 2.740966 10.615399 10.832420 46 H 7.267115 6.483124 2.664671 8.519205 7.846962 47 H 11.230665 11.092506 4.655797 12.597286 12.474848 48 H 9.689702 8.684224 4.627762 10.909239 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711828 8.831851 0.000000 24 C 7.848520 2.536775 9.743063 0.000000 25 C 2.089060 7.647812 5.229293 7.992571 0.000000 26 C 8.946702 3.031409 11.056983 1.403410 9.163917 27 C 7.966078 3.767667 9.666357 1.403456 7.754505 28 C 9.991060 4.412899 12.145603 2.424965 9.996024 29 C 9.120103 4.950964 10.888661 2.425607 8.716537 30 C 10.072183 5.213361 12.072665 2.799706 9.795356 31 C 11.306187 6.618454 13.332007 4.228498 10.879434 32 H 4.796130 4.234465 4.852522 5.688890 5.923527 33 H 3.248883 3.772374 6.102532 4.616818 3.889310 34 H 2.646589 4.486130 5.144087 5.965881 4.132301 35 H 6.302703 4.869321 5.724854 4.861524 6.450923 36 H 5.962113 5.803429 4.326548 6.374320 6.414026 37 H 6.875391 4.699029 5.950025 5.372807 7.496383 38 H 3.673157 5.579492 5.078934 5.530394 3.132640 39 H 4.561115 7.204999 3.375561 7.307937 4.113683 40 H 4.628845 8.526021 2.163879 9.961500 5.923751 41 H 5.526690 9.388174 2.146381 9.745323 5.212951 42 H 1.080777 6.913456 4.802083 8.234480 3.148975 43 H 7.577629 1.081162 9.804317 2.946047 8.441351 44 H 3.134277 8.478478 5.777506 8.573191 1.081169 45 H 9.129531 2.740618 11.320887 2.164256 9.571435 46 H 7.305594 4.027156 8.744234 2.147713 6.984481 47 H 10.875707 5.078809 13.146370 3.409895 10.940103 48 H 9.419797 5.892397 11.023353 3.410798 8.786372 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132631 8.076687 7.510983 8.385685 33 H 5.721004 4.889281 6.811800 6.127522 6.989220 34 H 7.010729 6.408504 8.228726 7.720530 8.544565 35 H 6.183987 4.658790 7.121707 5.839202 6.976724 36 H 7.659745 6.338564 8.713616 7.572256 8.678378 37 H 6.511587 5.577197 7.608510 6.821561 7.746660 38 H 6.870213 5.151981 7.714890 6.226502 7.437791 39 H 8.702318 6.877809 9.572990 7.942249 9.238208 40 H 11.146310 10.185183 12.371095 11.508821 12.540441 41 H 11.132317 9.362303 12.046860 10.424754 11.728058 42 H 9.267903 8.513098 10.394516 9.725332 10.605157 43 H 2.929412 4.310480 4.261211 5.311826 5.293570 44 H 9.747148 8.184676 10.470874 9.027921 10.144034 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303233 3.305282 0.000000 34 H 9.906963 2.580049 1.778741 0.000000 35 H 8.216280 3.061735 4.281755 4.724171 0.000000 36 H 9.953334 2.502549 4.741063 4.523080 1.775829 37 H 9.052987 2.485092 4.904464 4.855809 1.774381 38 H 8.602011 4.033101 2.562089 3.473270 3.482402 39 H 10.377897 4.302695 4.507413 4.623821 3.485573 40 H 13.889918 4.520851 6.126349 4.664966 6.461752 41 H 12.858343 5.800984 6.571342 6.164231 5.526208 42 H 11.887174 4.723762 3.643597 2.545260 6.708981 43 H 6.627854 5.173382 4.588804 5.251776 5.931972 44 H 11.133535 6.856812 4.778917 5.183879 7.047007 45 H 4.583454 6.843947 5.938087 7.036793 6.643078 46 H 4.598775 5.559541 4.387267 5.894444 3.816339 47 H 2.672886 8.958308 7.709236 9.076290 8.137536 48 H 2.673324 8.039365 6.611550 8.245506 6.065110 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120409 4.662396 2.400289 0.000000 40 H 4.973868 6.189570 6.007236 4.954067 0.000000 41 H 4.497759 6.267659 4.736810 2.502193 4.302630 42 H 6.196077 7.014362 4.497941 5.229183 4.223829 43 H 6.849706 5.676360 6.556606 8.259963 9.370433 44 H 7.089799 8.242462 3.651742 4.471457 6.714672 45 H 7.968655 6.712047 7.407861 9.222107 11.204177 46 H 5.511425 4.978058 4.227723 5.849167 9.409814 47 H 9.698671 8.516829 8.751707 10.635855 13.286645 48 H 7.819806 7.242024 6.308703 7.905744 11.833686 41 42 43 44 45 41 H 0.000000 42 H 5.994502 0.000000 43 H 10.431051 7.577742 0.000000 44 H 5.418928 4.165960 9.274570 0.000000 45 H 11.589059 9.329961 2.284362 10.237000 0.000000 46 H 8.332394 7.915510 4.775628 7.386235 4.298247 47 H 13.104334 11.234549 4.719090 11.424052 2.460389 48 H 10.350171 10.114559 6.331465 8.977015 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865647 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215478917 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672605719 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 78. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3419 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 78. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2665 3. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001158 -0.000002303 -0.000001368 2 9 0.000000673 -0.000000949 0.000000760 3 9 -0.000000582 0.000000914 0.000002164 4 8 -0.000000440 0.000000819 0.000000380 5 7 0.000000184 -0.000000549 0.000001481 6 7 0.000000265 -0.000000574 -0.000001178 7 7 0.000000673 0.000001025 0.000002890 8 7 0.000001052 0.000000659 0.000004043 9 7 -0.000000527 0.000000888 -0.000002756 10 6 0.000000005 0.000000046 0.000000533 11 6 0.000000085 -0.000000054 -0.000000500 12 6 0.000000384 -0.000000500 0.000000944 13 6 -0.000000140 0.000000309 0.000000921 14 6 -0.000000324 0.000000470 -0.000001066 15 6 0.000000094 0.000000113 -0.000000802 16 6 0.000000165 -0.000000278 0.000001229 17 6 -0.000000762 0.000001039 0.000001108 18 6 0.000000542 -0.000000907 -0.000001552 19 6 0.000000015 -0.000000017 0.000001454 20 6 -0.000000848 0.000001212 0.000001668 21 6 0.000000230 -0.000001018 0.000002506 22 6 0.000000833 -0.000000738 -0.000001530 23 6 -0.000000363 0.000000751 0.000001664 24 6 0.000000177 -0.000000472 -0.000001836 25 6 -0.000001056 -0.000001086 0.000002301 26 6 0.000000385 -0.000000765 -0.000002311 27 6 -0.000000361 0.000000368 -0.000001439 28 6 0.000000289 -0.000000515 -0.000002490 29 6 -0.000000544 0.000000742 -0.000001748 30 6 -0.000000195 0.000000278 -0.000002296 31 6 -0.000000555 0.000000542 -0.000002484 32 1 0.000000353 -0.000000627 -0.000000533 33 1 0.000000446 -0.000000669 0.000000742 34 1 0.000000742 -0.000001135 0.000000906 35 1 -0.000000644 0.000000924 -0.000001124 36 1 -0.000000551 0.000000770 -0.000000792 37 1 -0.000000261 0.000000318 -0.000001785 38 1 -0.000000432 0.000000671 0.000001088 39 1 -0.000000928 0.000001431 0.000001105 40 1 0.000000350 -0.000000447 0.000001600 41 1 -0.000001183 0.000001823 0.000001871 42 1 0.000000801 -0.000001242 0.000002634 43 1 0.000001209 -0.000001801 -0.000001841 44 1 -0.000000316 0.000000675 0.000003606 45 1 0.000000834 -0.000001349 -0.000002511 46 1 -0.000000506 0.000000732 -0.000001143 47 1 0.000000472 -0.000000809 -0.000002937 48 1 -0.000000896 0.000001288 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004043 RMS 0.000001236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000834 RMS 0.000000114 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= 7.73D-12 DEPred=-3.21D-11 R=-2.41D-01 Trust test=-2.41D-01 RLast= 9.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-4.01149184D-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= 2.00982435D-03 Quartic linear search produced a step of -0.52858. Iteration 1 RMS(Cart)= 0.00000539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 -0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 -0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 0.00000 1.91770 A22 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 0.00000 2.14120 A56 2.21490 0.00000 -0.00000 0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 -0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10816 0.00000 -0.00000 0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 0.00000 2.09319 A83 2.09465 0.00000 -0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00001 0.00000 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00446 -0.00000 -0.00001 -0.00000 -0.00001 -0.00447 D4 3.12582 -0.00000 -0.00000 0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 -0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 -0.00000 0.00000 1.34438 D8 3.00523 -0.00000 -0.00000 -0.00000 -0.00001 3.00522 D9 0.01371 -0.00000 -0.00001 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D118 -3.14011 -0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-4.226935D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641742 2.626064 2 9 0 -3.561111 -1.002410 1.756594 3 9 0 -6.955648 -0.902763 -1.472381 4 8 0 -0.769953 0.268957 -1.209480 5 7 0 -2.130624 1.985610 0.760076 6 7 0 1.554264 -1.071634 0.258285 7 7 0 -1.849558 2.695020 -0.354465 8 7 0 -3.718495 3.485792 0.630273 9 7 0 8.607274 0.942433 -1.740277 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586273 0.302042 12 6 0 -1.374067 0.792763 1.062292 13 6 0 -2.971538 -0.418618 -0.465979 14 6 0 -0.802684 -2.538959 -0.892612 15 6 0 0.487237 -1.411441 0.912905 16 6 0 -3.933904 -0.794986 0.471492 17 6 0 -3.418632 -0.215431 -1.772593 18 6 0 2.653129 -0.967865 1.079330 19 6 0 -5.274815 -0.964056 0.165427 20 6 0 -4.753956 -0.374363 -2.131860 21 6 0 -3.251893 2.459101 1.323207 22 6 0 2.408397 -1.239981 2.402975 23 6 0 -5.662018 -0.746225 -1.150360 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830410 3.583200 -0.386450 26 6 0 5.137018 -0.648849 1.222029 27 6 0 3.977541 -0.103109 -0.828219 28 6 0 6.339013 -0.258797 0.653343 29 6 0 5.174334 0.288119 -1.408395 30 6 0 6.362765 0.213448 -0.667797 31 6 0 7.599861 0.615087 -1.259177 32 1 0 -1.534429 -2.011544 1.065251 33 1 0 -0.322358 1.061076 1.186860 34 1 0 -1.753687 0.384201 1.997450 35 1 0 -0.131600 -2.137456 -1.653284 36 1 0 -1.793619 -2.675184 -1.333739 37 1 0 -0.427009 -3.514967 -0.574570 38 1 0 -0.980846 1.219566 -1.284086 39 1 0 -2.686652 0.069175 -2.520298 40 1 0 -5.989029 -1.252773 0.927824 41 1 0 -5.091587 -0.214697 -3.150120 42 1 0 -3.676775 2.036298 2.222535 43 1 0 3.091390 -1.215988 3.240744 44 1 0 -2.896504 4.326362 -1.168926 45 1 0 5.135843 -1.027302 2.239284 46 1 0 3.051007 -0.047961 -1.389665 47 1 0 7.261725 -0.321965 1.221129 48 1 0 5.196971 0.653301 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998506 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685754 3.058350 4.814242 7 N 5.872957 4.588788 6.345544 2.789692 1.350728 8 N 7.093366 4.630046 5.844632 4.735675 2.188317 9 N 9.346145 12.809376 15.674217 9.416353 11.074405 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594285 2.913393 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121674 6.393140 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942035 4.299520 5.631095 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881788 3.502214 5.730204 4.167885 1.341102 22 C 1.712961 6.009099 10.139894 5.042682 5.805710 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076303 5.078465 6.592806 25 C 7.018091 5.114135 6.190371 3.988367 2.087228 26 C 4.704354 8.721709 12.391807 6.453441 7.744184 27 C 4.966230 8.020055 10.981303 4.777289 6.647941 28 C 6.078595 9.989123 13.478925 7.367906 8.762620 29 C 6.285158 9.380331 12.188468 5.947644 7.806801 30 C 6.760332 10.287823 13.389302 7.153472 8.793011 31 C 8.185127 11.673836 14.635988 8.377115 10.031852 32 H 2.798066 2.367223 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290738 6.384074 3.356400 2.058564 35 H 4.398904 4.967610 6.937206 2.528889 5.178811 36 H 4.822860 3.933492 5.459601 3.119503 5.120609 37 H 3.893305 4.644337 7.088922 3.852117 5.911001 38 H 5.147887 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839628 40 H 6.968558 2.577659 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775818 3.076398 5.748173 4.832374 2.128835 43 H 2.450049 6.819390 11.102010 6.076144 6.608583 44 H 7.960986 6.115241 6.626649 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960796 8.004201 46 H 4.891120 7.384444 10.043439 3.838312 5.967085 47 H 6.783149 10.857416 14.481920 8.412187 9.682648 48 H 7.108837 9.847573 12.289219 6.102629 8.102260 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692866 12.806747 0.000000 10 C 3.188374 2.945577 4.382086 10.300612 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368412 1.549739 13 C 4.629672 3.311498 4.123606 11.727966 1.531760 14 C 3.005463 5.364707 6.864310 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289134 12.852692 2.570415 17 C 5.439416 3.597751 4.422978 12.081561 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830557 5.038999 4.737020 14.141386 3.860864 20 C 6.781786 4.584297 4.858225 13.431671 3.839634 21 C 6.057994 2.199269 1.323619 12.342004 3.506261 22 C 2.314644 6.420117 7.938149 7.768883 4.752059 23 C 7.359680 5.197159 4.985770 14.380969 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427171 1.323615 1.353480 11.816392 4.038948 26 C 3.734123 7.904369 9.791095 4.832196 6.778503 27 C 2.826802 6.481440 8.616054 4.833160 5.522541 28 C 4.869354 8.763186 10.732006 3.509613 7.872062 29 C 4.210898 7.499266 9.667661 3.510464 6.815537 30 C 5.062683 8.584791 10.678250 2.592191 7.890982 31 C 6.457319 9.717826 11.828615 1.163398 9.206846 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988714 2.716210 4.209843 9.397901 2.164734 34 H 4.010822 3.298573 3.917845 11.028679 2.202754 35 H 2.762646 5.290666 7.049920 9.266132 2.817749 36 H 4.039088 5.459048 6.746860 11.019574 2.762498 37 H 3.254069 6.374641 7.829186 10.141280 3.496985 38 H 3.749038 1.948287 4.036740 9.602966 1.929582 39 H 5.196859 3.505228 4.760679 11.354461 2.707596 40 H 7.575114 5.862129 5.262875 14.999658 4.724600 41 H 7.517905 5.176185 5.465379 13.819747 4.711254 42 H 6.393847 3.227006 2.153619 12.953697 3.906303 43 H 3.358371 7.254963 8.677316 7.739143 5.765306 44 H 7.140352 2.102550 2.149266 12.004763 4.873282 45 H 4.093169 8.329409 10.067583 5.636276 7.080750 46 H 2.450283 5.710615 7.898969 5.654725 4.728223 47 H 5.836453 9.726262 11.636724 3.489862 8.858519 48 H 4.844866 7.624362 9.842514 3.491386 7.138929 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888574 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737412 4.794626 2.440110 4.672661 6.149490 21 C 4.802084 2.524083 3.400155 5.990750 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520192 24 C 4.923491 5.515812 6.979310 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153295 6.670681 8.285593 6.582118 4.722030 27 C 5.198001 5.745984 6.965663 5.365451 4.114058 28 C 7.343013 7.795166 9.378954 7.654603 5.969862 29 C 6.559488 7.017158 8.230604 6.631978 5.499619 30 C 7.520443 7.949049 9.357855 7.679189 6.297676 31 C 8.893681 9.271039 10.651393 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883479 2.130571 3.605698 4.904353 40 H 5.163488 5.049769 3.426916 5.645036 6.478226 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966313 2.862693 3.708379 6.236787 5.562466 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419630 4.447749 4.797353 7.182831 6.978976 45 H 6.339490 6.861259 8.568463 6.881859 4.849369 46 H 4.542862 5.128371 6.104230 4.615524 3.705917 47 H 8.284971 8.708888 10.371853 8.626566 6.868453 48 H 7.024472 7.442819 8.469459 6.967825 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432148 4.094497 6.831754 4.141337 4.714043 22 C 6.644805 7.241501 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707785 1.467784 9.228713 9.083719 25 C 4.595897 4.086196 7.275294 5.192034 4.733792 26 C 9.103092 9.074952 2.508354 10.470053 10.447741 27 C 8.047292 7.457066 2.478026 9.345301 8.832447 28 C 10.288508 10.054784 3.777564 11.645448 11.437862 29 C 9.363070 8.615408 3.758024 10.640938 9.976634 30 C 10.408473 9.852931 4.267242 11.726638 11.228112 31 C 11.747819 11.061670 5.696008 13.049155 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603011 5.447138 5.719567 34 H 2.910735 4.164713 4.700112 4.191950 5.160256 35 H 4.557896 3.809592 4.073062 5.580075 4.970283 36 H 3.372658 2.980544 5.339607 4.158627 3.833324 37 H 4.559700 4.612159 4.325548 5.527745 5.568754 38 H 3.982590 2.870654 4.855550 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338928 4.593253 7.099267 3.973355 5.092383 43 H 7.563118 8.277382 2.219313 8.917086 9.545819 44 H 5.476803 4.611390 7.992617 5.951922 5.145307 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267113 6.483125 2.664670 8.519205 7.846964 47 H 11.230663 11.092508 4.655797 12.597286 12.474849 48 H 9.689700 8.684225 4.627762 10.909238 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711831 8.831851 0.000000 24 C 7.848517 2.536774 9.743064 0.000000 25 C 2.089060 7.647815 5.229290 7.992569 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163916 27 C 7.966070 3.767666 9.666358 1.403456 7.754498 28 C 9.991055 4.412899 12.145603 2.424965 9.996021 29 C 9.120093 4.950963 10.888662 2.425607 8.716528 30 C 10.072175 5.213360 12.072665 2.799706 9.795349 31 C 11.306177 6.618453 13.332008 4.228498 10.879425 32 H 4.796133 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772376 6.102532 4.616815 3.889311 34 H 2.646589 4.486130 5.144086 5.965879 4.132300 35 H 6.302703 4.869321 5.724856 4.861525 6.450919 36 H 5.962115 5.803429 4.326548 6.374321 6.414021 37 H 6.875393 4.699028 5.950024 5.372809 7.496380 38 H 3.673157 5.579495 5.078935 5.530395 3.132636 39 H 4.561116 7.205001 3.375561 7.307940 4.113678 40 H 4.628850 8.526019 2.163879 9.961499 5.923750 41 H 5.526692 9.388175 2.146381 9.745326 5.212947 42 H 1.080777 6.913456 4.802088 8.234476 3.148975 43 H 7.577629 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478480 5.777503 8.573189 1.081169 45 H 9.129530 2.740618 11.320887 2.164256 9.571437 46 H 7.305586 4.027155 8.744235 2.147713 6.984472 47 H 10.875702 5.078809 13.146371 3.409895 10.940101 48 H 9.419785 5.892397 11.023353 3.410798 8.786359 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132631 8.076687 7.510983 8.385685 33 H 5.721002 4.889274 6.811796 6.127514 6.989213 34 H 7.010727 6.408499 8.228722 7.720524 8.544560 35 H 6.183988 4.658792 7.121708 5.839205 6.976726 36 H 7.659746 6.338566 8.713617 7.572259 8.678380 37 H 6.511589 5.577201 7.608513 6.821566 7.746664 38 H 6.870215 5.151979 7.714890 6.226498 7.437790 39 H 8.702320 6.877811 9.572993 7.942251 9.238210 40 H 11.146308 10.185182 12.371093 11.508819 12.540439 41 H 11.132319 9.362306 12.046863 10.424757 11.728061 42 H 9.267900 8.513091 10.394510 9.725323 10.605148 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747147 8.184669 10.470871 9.027911 10.144026 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305283 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523081 1.775829 37 H 9.052992 2.485091 4.904463 4.855809 1.774381 38 H 8.602008 4.033101 2.562089 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623821 3.485574 40 H 13.889917 4.520849 6.126349 4.664966 6.461753 41 H 12.858346 5.800981 6.571342 6.164231 5.526210 42 H 11.887164 4.723767 3.643596 2.545261 6.708984 43 H 6.627853 5.173382 4.588805 5.251776 5.931971 44 H 11.133525 6.856810 4.778917 5.183879 7.047003 45 H 4.583455 6.843947 5.938087 7.036793 6.643078 46 H 4.598775 5.559541 4.387258 5.894438 3.816343 47 H 2.672886 8.958308 7.709234 9.076287 8.137537 48 H 2.673323 8.039365 6.611540 8.245498 6.065114 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120407 4.662395 2.400290 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736812 2.502194 4.302630 42 H 6.196081 7.014366 4.497941 5.229186 4.223835 43 H 6.849705 5.676360 6.556609 8.259965 9.370430 44 H 7.089793 8.242458 3.651738 4.471452 6.714671 45 H 7.968654 6.712047 7.407863 9.222110 11.204175 46 H 5.511427 4.978062 4.227719 5.849169 9.409812 47 H 9.698672 8.516831 8.751708 10.635857 13.286643 48 H 7.819809 7.242030 6.308698 7.905746 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431052 7.577741 0.000000 44 H 5.418924 4.165960 9.274573 0.000000 45 H 11.589061 9.329960 2.284363 10.237002 0.000000 46 H 8.332397 7.915502 4.775627 7.386225 4.298246 47 H 13.104336 11.234544 4.719091 11.424050 2.460389 48 H 10.350175 10.114548 6.331464 8.977001 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213200073 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670327111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 88. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2115 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 88. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000942 -0.000001374 -0.000001178 2 9 0.000000661 -0.000000948 0.000000802 3 9 -0.000000590 0.000000913 0.000002150 4 8 -0.000000451 0.000000666 0.000000436 5 7 0.000000287 -0.000000416 0.000001924 6 7 0.000000058 -0.000000137 -0.000001150 7 7 -0.000000171 0.000000095 0.000002141 8 7 0.000000197 -0.000000400 0.000003271 9 7 -0.000000617 0.000000846 -0.000002719 10 6 -0.000000033 0.000000062 0.000000503 11 6 0.000000129 -0.000000167 -0.000000543 12 6 0.000000469 -0.000000589 0.000000981 13 6 -0.000000170 0.000000300 0.000000913 14 6 -0.000000371 0.000000481 -0.000001095 15 6 0.000000355 -0.000000639 -0.000000972 16 6 0.000000204 -0.000000223 0.000001112 17 6 -0.000000669 0.000001037 0.000001197 18 6 0.000000405 -0.000000616 -0.000001501 19 6 0.000000023 -0.000000028 0.000001460 20 6 -0.000000816 0.000001246 0.000001618 21 6 0.000000650 -0.000000665 0.000002714 22 6 0.000000918 -0.000001495 -0.000001585 23 6 -0.000000385 0.000000722 0.000001772 24 6 0.000000188 -0.000000331 -0.000001798 25 6 0.000000045 0.000000384 0.000003273 26 6 0.000000513 -0.000000803 -0.000002302 27 6 -0.000000294 0.000000444 -0.000001554 28 6 0.000000246 -0.000000439 -0.000002621 29 6 -0.000000426 0.000000694 -0.000001722 30 6 -0.000000183 0.000000288 -0.000002294 31 6 -0.000000619 0.000000528 -0.000002444 32 1 0.000000375 -0.000000577 -0.000000511 33 1 0.000000486 -0.000000681 0.000000761 34 1 0.000000751 -0.000001119 0.000000900 35 1 -0.000000650 0.000000915 -0.000001120 36 1 -0.000000536 0.000000756 -0.000000803 37 1 -0.000000259 0.000000312 -0.000001791 38 1 -0.000000456 0.000000735 0.000001093 39 1 -0.000000939 0.000001442 0.000001087 40 1 0.000000352 -0.000000447 0.000001602 41 1 -0.000001186 0.000001829 0.000001840 42 1 0.000000867 -0.000001208 0.000002567 43 1 0.000001235 -0.000001883 -0.000001837 44 1 -0.000000378 0.000000678 0.000003553 45 1 0.000000838 -0.000001374 -0.000002494 46 1 -0.000000527 0.000000729 -0.000001161 47 1 0.000000451 -0.000000823 -0.000002911 48 1 -0.000000919 0.000001280 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003553 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000027 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= -1.23D-11 DEPred=-4.23D-11 R= 2.90D-01 Trust test= 2.90D-01 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.15698325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.036536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641745 2.626067 2 9 0 -3.561107 -1.002402 1.756599 3 9 0 -6.955653 -0.902762 -1.472366 4 8 0 -0.769954 0.268941 -1.209490 5 7 0 -2.130615 1.985610 0.760058 6 7 0 1.554261 -1.071636 0.258288 7 7 0 -1.849549 2.695012 -0.354489 8 7 0 -3.718475 3.485803 0.630253 9 7 0 8.607266 0.942462 -1.740266 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374061 0.792762 1.062281 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538972 -0.892603 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794984 0.471497 17 6 0 -3.418636 -0.215442 -1.772592 18 6 0 2.653126 -0.967868 1.079332 19 6 0 -5.274815 -0.964052 0.165437 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251877 2.459114 1.323192 22 6 0 2.408397 -1.239987 2.402976 23 6 0 -5.662021 -0.746226 -1.150350 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830393 3.583200 -0.386473 26 6 0 5.137021 -0.648892 1.222015 27 6 0 3.977530 -0.103058 -0.828199 28 6 0 6.339015 -0.258833 0.653332 29 6 0 5.174321 0.288177 -1.408373 30 6 0 6.362759 0.213463 -0.667790 31 6 0 7.599853 0.615109 -1.259167 32 1 0 -1.534432 -2.011543 1.065258 33 1 0 -0.322352 1.061073 1.186847 34 1 0 -1.753683 0.384208 1.997442 35 1 0 -0.131603 -2.137476 -1.653277 36 1 0 -1.793623 -2.675198 -1.333729 37 1 0 -0.427015 -3.514980 -0.574555 38 1 0 -0.980843 1.219550 -1.284100 39 1 0 -2.686657 0.069159 -2.520301 40 1 0 -5.989028 -1.252762 0.927837 41 1 0 -5.091595 -0.214711 -3.150114 42 1 0 -3.676759 2.036319 2.222524 43 1 0 3.091391 -1.215991 3.240745 44 1 0 -2.896486 4.326358 -1.168953 45 1 0 5.135851 -1.027387 2.239255 46 1 0 3.050990 -0.047878 -1.389634 47 1 0 7.261732 -0.322035 1.221106 48 1 0 5.196952 0.653398 -2.430174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058348 4.814232 7 N 5.872962 4.588791 6.345544 2.789691 1.350728 8 N 7.093370 4.630055 5.844641 4.735677 2.188316 9 N 9.346143 12.809366 15.674217 9.416348 11.074379 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594289 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881792 3.502222 5.730210 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076302 5.078464 6.592794 25 C 7.018095 5.114142 6.190379 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744194 27 C 4.966228 8.020041 10.981301 4.777276 6.647897 28 C 6.078595 9.989120 13.478926 7.367910 8.762622 29 C 6.285156 9.380317 12.188466 5.947632 7.806757 30 C 6.760330 10.287814 13.389302 7.153469 8.792989 31 C 8.185125 11.673827 14.635988 8.377110 10.031827 32 H 2.798064 2.367220 6.087576 3.310515 4.052878 33 H 3.247189 3.882278 7.411393 2.563250 2.075267 34 H 3.287758 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967610 6.937212 2.528889 5.178810 36 H 4.822858 3.933494 5.459606 3.119501 5.120609 37 H 3.893300 4.644336 7.088926 3.852117 5.911001 38 H 5.147892 4.565160 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839626 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775821 3.076408 5.748179 4.832376 2.128835 43 H 2.450050 6.819387 11.102010 6.076150 6.608585 44 H 7.960990 6.115248 6.626658 4.581093 3.128377 45 H 4.437414 8.710377 12.648958 6.960808 8.004231 46 H 4.891118 7.384425 10.043435 3.838286 5.967016 47 H 6.783149 10.857417 14.481922 8.412195 9.682663 48 H 7.108835 9.847555 12.289217 6.102610 8.102198 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692838 12.806711 0.000000 10 C 3.188370 2.945577 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368393 1.549739 13 C 4.629670 3.311498 4.123613 11.727961 1.531760 14 C 3.005467 5.364706 6.864315 10.069069 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499267 4.148115 4.289143 12.852686 2.570415 17 C 5.439416 3.597749 4.422984 12.081560 2.544528 18 C 1.375640 5.978847 7.786794 6.859392 4.379810 19 C 6.830555 5.039000 4.737030 14.141382 3.860864 20 C 6.781787 4.584296 4.858233 13.431672 3.839634 21 C 6.057984 2.199269 1.323619 12.341972 3.506264 22 C 2.314645 6.420119 7.938148 7.768881 4.752061 23 C 7.359679 5.197159 4.985779 14.380968 4.327049 24 C 2.448461 6.701736 8.668225 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816357 4.038950 26 C 3.734120 7.904380 9.791103 4.832196 6.778506 27 C 2.826806 6.481392 8.616003 4.833160 5.522528 28 C 4.869352 8.763189 10.732006 3.509612 7.872064 29 C 4.210901 7.499218 9.667607 3.510463 6.815524 30 C 5.062683 8.584768 10.678222 2.592191 7.890976 31 C 6.457319 9.717800 11.828582 1.163398 9.206839 32 H 3.327859 4.926119 5.931281 10.929370 2.141607 33 H 2.988702 2.716211 4.209842 9.397879 2.164734 34 H 4.010814 3.298573 3.917844 11.028661 2.202753 35 H 2.762649 5.290664 7.049924 9.266143 2.817750 36 H 4.039091 5.459047 6.746867 11.019584 2.762498 37 H 3.254076 6.374640 7.829191 10.141297 3.496985 38 H 3.749033 1.948285 4.036741 9.602953 1.929583 39 H 5.196859 3.505225 4.760682 11.354462 2.707596 40 H 7.575111 5.862130 5.262886 14.999652 4.724600 41 H 7.517907 5.176184 5.465386 13.819751 4.711254 42 H 6.393838 3.227006 2.153618 12.953667 3.906306 43 H 3.358371 7.254966 8.677316 7.739138 5.765308 44 H 7.140343 2.102550 2.149265 12.004726 4.873284 45 H 4.093163 8.329440 10.067615 5.636276 7.080758 46 H 2.450291 5.710539 7.898893 5.654725 4.728200 47 H 5.836450 9.726279 11.636739 3.489861 8.858524 48 H 4.844870 7.624292 9.842437 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397270 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153292 6.670688 8.285595 6.582108 4.722027 27 C 5.198005 5.745950 6.965654 5.365473 4.114060 28 C 7.343011 7.795168 9.378955 7.654598 5.969860 29 C 6.559492 7.017125 8.230596 6.632000 5.499621 30 C 7.520444 7.949033 9.357851 7.679197 6.297676 31 C 8.893682 9.271021 10.651389 8.982499 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619858 5.707831 3.426486 5.375247 7.004546 42 H 4.966317 2.862693 3.708385 6.236793 5.562465 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339483 6.861281 8.568468 6.881836 4.849364 46 H 4.542869 5.128318 6.104216 4.615564 3.705922 47 H 8.284967 8.708899 10.371856 8.626554 6.868450 48 H 7.024478 7.442774 8.469447 6.967857 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831745 4.141345 4.714048 22 C 6.644803 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595905 4.086201 7.275287 5.192042 4.733799 26 C 9.103092 9.074956 2.508353 10.470054 10.447744 27 C 8.047282 7.457062 2.478026 9.345294 8.832445 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363060 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852931 4.267242 11.726634 11.228113 31 C 11.747813 11.061669 5.696007 13.049151 12.424066 32 H 2.755002 3.850922 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603003 5.447137 5.719567 34 H 2.910732 4.164710 4.700107 4.191947 5.160252 35 H 4.557899 3.809598 4.073064 5.580079 4.970289 36 H 3.372661 2.980548 5.339609 4.158632 3.833329 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338936 4.593257 7.099259 3.973363 5.092387 43 H 7.563117 8.277384 2.219312 8.917085 9.545821 44 H 5.476810 4.611395 7.992609 5.951931 5.145314 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267098 6.483116 2.664671 8.519194 7.846959 47 H 11.230665 11.092513 4.655797 12.597287 12.474854 48 H 9.689687 8.684219 4.627762 10.909228 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848502 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229298 7.992554 0.000000 26 C 8.946706 3.031411 11.056985 1.403410 9.163926 27 C 7.966024 3.767663 9.666354 1.403456 7.754447 28 C 9.991054 4.412899 12.145604 2.424964 9.996023 29 C 9.120045 4.950960 10.888659 2.425607 8.716473 30 C 10.072149 5.213358 12.072664 2.799705 9.795322 31 C 11.306148 6.618451 13.332006 4.228497 10.879393 32 H 4.796136 4.234464 4.852519 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616802 3.889310 34 H 2.646589 4.486132 5.144082 5.965870 4.132300 35 H 6.302707 4.869320 5.724862 4.861529 6.450922 36 H 5.962121 5.803428 4.326553 6.374325 6.414026 37 H 6.875397 4.699026 5.950028 5.372817 7.496383 38 H 3.673157 5.579498 5.078937 5.530389 3.132637 39 H 4.561118 7.205005 3.375561 7.307942 4.113681 40 H 4.628858 8.526016 2.163880 9.961495 5.923759 41 H 5.526696 9.388178 2.146381 9.745328 5.212953 42 H 1.080777 6.913455 4.802094 8.234461 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441355 44 H 3.134277 8.478481 5.777512 8.573173 1.081169 45 H 9.129559 2.740622 11.320889 2.164255 9.571469 46 H 7.305516 4.027151 8.744228 2.147713 6.984392 47 H 10.875716 5.078810 13.146374 3.409895 10.940117 48 H 9.419718 5.892392 11.023348 3.410798 8.786281 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721011 4.889232 6.811798 6.127474 6.989194 34 H 7.010734 6.408469 8.228724 7.720495 8.544545 35 H 6.183978 4.658817 7.121702 5.839229 6.976735 36 H 7.659737 6.338586 8.713613 7.572279 8.678388 37 H 6.511576 5.577236 7.608506 6.821600 7.746678 38 H 6.870222 5.151951 7.714894 6.226471 7.437778 39 H 8.702325 6.877809 9.572998 7.942250 9.238212 40 H 11.146307 10.185173 12.371091 11.508811 12.540434 41 H 11.132323 9.362306 12.046867 10.424759 11.728065 42 H 9.267906 8.513048 10.394509 9.725278 10.605123 43 H 2.929415 4.310472 4.261211 5.311818 5.293566 44 H 9.747157 8.184615 10.470873 9.027854 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305282 0.000000 34 H 9.906940 2.580051 1.778741 0.000000 35 H 8.216292 3.061734 4.281752 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302694 4.507413 4.623818 3.485580 40 H 13.889911 4.520847 6.126348 4.664962 6.461757 41 H 12.858349 5.800981 6.571342 6.164227 5.526217 42 H 11.887135 4.723772 3.643594 2.545261 6.708988 43 H 6.627848 5.173382 4.588807 5.251779 5.931970 44 H 11.133491 6.856813 4.778917 5.183879 7.047006 45 H 4.583455 6.843939 5.938115 7.036815 6.643054 46 H 4.598775 5.559548 4.387193 5.894393 3.816389 47 H 2.672886 8.958304 7.709247 9.076298 8.137524 48 H 2.673323 8.039371 6.611486 8.245458 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973874 6.189572 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736813 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229188 4.223844 43 H 6.849705 5.676358 6.556613 8.259969 9.370427 44 H 7.089798 8.242461 3.651739 4.471455 6.714680 45 H 7.968633 6.712013 7.407882 9.222116 11.204175 46 H 5.511463 4.978120 4.227670 5.849162 9.409801 47 H 9.698660 8.516814 8.751719 10.635864 13.286643 48 H 7.819839 7.242079 6.308658 7.905742 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274574 0.000000 45 H 11.589064 9.329988 2.284376 10.237036 0.000000 46 H 8.332396 7.915439 4.775618 7.386143 4.298246 47 H 13.104342 11.234556 4.719094 11.424068 2.460390 48 H 10.350175 10.114485 6.331455 8.976917 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215640146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672767287 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1300 817. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001066 -0.000001738 -0.000001196 2 9 0.000000673 -0.000000956 0.000000858 3 9 -0.000000482 0.000000922 0.000002179 4 8 -0.000000433 0.000000678 0.000000549 5 7 0.000000431 -0.000000440 0.000001971 6 7 0.000000124 -0.000000271 -0.000001220 7 7 -0.000000023 0.000000388 0.000002412 8 7 0.000000436 -0.000000204 0.000003596 9 7 -0.000000625 0.000000834 -0.000002722 10 6 -0.000000024 0.000000087 0.000000365 11 6 0.000000062 -0.000000182 -0.000000528 12 6 0.000000374 -0.000000597 0.000001037 13 6 -0.000000172 0.000000267 0.000000958 14 6 -0.000000351 0.000000531 -0.000001091 15 6 0.000000312 -0.000000345 -0.000000914 16 6 0.000000120 -0.000000218 0.000000972 17 6 -0.000000658 0.000001017 0.000001203 18 6 0.000000422 -0.000000771 -0.000001558 19 6 0.000000129 -0.000000034 0.000001535 20 6 -0.000000770 0.000001271 0.000001615 21 6 0.000000391 -0.000000739 0.000002540 22 6 0.000000849 -0.000001202 -0.000001569 23 6 -0.000000567 0.000000695 0.000001733 24 6 0.000000187 -0.000000362 -0.000001775 25 6 -0.000000227 0.000000071 0.000002832 26 6 0.000000444 -0.000000775 -0.000002261 27 6 -0.000000297 0.000000377 -0.000001561 28 6 0.000000277 -0.000000480 -0.000002497 29 6 -0.000000567 0.000000706 -0.000001810 30 6 -0.000000236 0.000000264 -0.000002276 31 6 -0.000000444 0.000000591 -0.000002500 32 1 0.000000389 -0.000000597 -0.000000539 33 1 0.000000469 -0.000000683 0.000000732 34 1 0.000000803 -0.000001088 0.000000920 35 1 -0.000000646 0.000000913 -0.000001131 36 1 -0.000000532 0.000000771 -0.000000787 37 1 -0.000000261 0.000000316 -0.000001779 38 1 -0.000000479 0.000000695 0.000001068 39 1 -0.000000961 0.000001441 0.000001071 40 1 0.000000326 -0.000000446 0.000001580 41 1 -0.000001189 0.000001831 0.000001830 42 1 0.000000921 -0.000001223 0.000002559 43 1 0.000001196 -0.000001870 -0.000001811 44 1 -0.000000365 0.000000701 0.000003560 45 1 0.000000856 -0.000001322 -0.000002509 46 1 -0.000000518 0.000000709 -0.000001155 47 1 0.000000470 -0.000000799 -0.000002904 48 1 -0.000000899 0.000001264 -0.000001582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003596 RMS 0.000001210 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 0.000000033 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= -2.32D-11 DEPred=-1.04D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.23401456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000022 0.000004 NO Predicted change in Energy=-8.981993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641745 2.626065 2 9 0 -3.561110 -1.002408 1.756595 3 9 0 -6.955649 -0.902762 -1.472377 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130621 1.985610 0.760073 6 7 0 1.554263 -1.071636 0.258286 7 7 0 -1.849555 2.695019 -0.354470 8 7 0 -3.718490 3.485795 0.630269 9 7 0 8.607272 0.942440 -1.740275 10 6 0 -1.496286 -0.218680 -0.105502 11 6 0 -0.874464 -1.586275 0.302043 12 6 0 -1.374065 0.792762 1.062290 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802685 -2.538961 -0.892611 15 6 0 0.487236 -1.411442 0.912905 16 6 0 -3.933904 -0.794985 0.471493 17 6 0 -3.418633 -0.215434 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165429 20 6 0 -4.753958 -0.374365 -2.131859 21 6 0 -3.251889 2.459104 1.323204 22 6 0 2.408397 -1.239981 2.402976 23 6 0 -5.662019 -0.746225 -1.150358 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830407 3.583199 -0.386455 26 6 0 5.137018 -0.648858 1.222026 27 6 0 3.977539 -0.103099 -0.828215 28 6 0 6.339013 -0.258804 0.653341 29 6 0 5.174331 0.288132 -1.408390 30 6 0 6.362764 0.213451 -0.667796 31 6 0 7.599859 0.615093 -1.259175 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322356 1.061075 1.186857 34 1 0 -1.753685 0.384203 1.997449 35 1 0 -0.131600 -2.137461 -1.653283 36 1 0 -1.793620 -2.675186 -1.333738 37 1 0 -0.427011 -3.514970 -0.574568 38 1 0 -0.980846 1.219562 -1.284089 39 1 0 -2.686653 0.069172 -2.520299 40 1 0 -5.989028 -1.252770 0.927827 41 1 0 -5.091589 -0.214700 -3.150119 42 1 0 -3.676770 2.036303 2.222534 43 1 0 3.091389 -1.215986 3.240745 44 1 0 -2.896501 4.326360 -1.168932 45 1 0 5.135845 -1.027320 2.239278 46 1 0 3.051003 -0.047944 -1.389659 47 1 0 7.261726 -0.321979 1.221124 48 1 0 5.196966 0.653322 -2.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998508 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330738 8.685754 3.058350 4.814241 7 N 5.872959 4.588789 6.345545 2.789692 1.350728 8 N 7.093368 4.630048 5.844635 4.735675 2.188316 9 N 9.346144 12.809373 15.674216 9.416351 11.074398 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393140 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251131 9.942034 4.299520 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881790 3.502215 5.730206 4.167885 1.341102 22 C 1.712961 6.009097 10.139893 5.042682 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618537 11.076302 5.078465 6.592803 25 C 7.018093 5.114136 6.190371 3.988367 2.087228 26 C 4.704354 8.721708 12.391807 6.453442 7.744185 27 C 4.966230 8.020051 10.981302 4.777286 6.647930 28 C 6.078595 9.989122 13.478925 7.367906 8.762619 29 C 6.285158 9.380327 12.188467 5.947641 7.806791 30 C 6.760331 10.287820 13.389302 7.153471 8.793005 31 C 8.185127 11.673833 14.635988 8.377113 10.031845 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384074 3.356400 2.058564 35 H 4.398903 4.967610 6.937208 2.528890 5.178811 36 H 4.822859 3.933493 5.459602 3.119502 5.120609 37 H 3.893303 4.644337 7.088921 3.852117 5.911001 38 H 5.147889 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968558 2.577659 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775819 3.076400 5.748175 4.832374 2.128835 43 H 2.450049 6.819388 11.102009 6.076144 6.608581 44 H 7.960988 6.115242 6.626649 4.581091 3.128377 45 H 4.437414 8.710374 12.648957 6.960798 8.004206 46 H 4.891119 7.384440 10.043438 3.838306 5.967070 47 H 6.783149 10.857416 14.481920 8.412188 9.682650 48 H 7.108837 9.847569 12.289218 6.102624 8.102246 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979288 2.255649 0.000000 9 N 7.602347 10.692859 12.806738 0.000000 10 C 3.188373 2.945577 4.382086 10.300610 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563356 2.419066 3.596580 10.368407 1.549739 13 C 4.629672 3.311498 4.123608 11.727964 1.531760 14 C 3.005463 5.364707 6.864311 10.069060 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289136 12.852690 2.570415 17 C 5.439416 3.597751 4.422980 12.081560 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379811 19 C 6.830556 5.039000 4.737023 14.141385 3.860864 20 C 6.781786 4.584297 4.858228 13.431670 3.839634 21 C 6.057992 2.199269 1.323619 12.341996 3.506261 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359680 5.197160 4.985772 14.380968 4.327050 24 C 2.448461 6.701746 8.668237 5.391895 5.480412 25 C 6.427170 1.323615 1.353480 11.816384 4.038948 26 C 3.734123 7.904370 9.791095 4.832196 6.778503 27 C 2.826803 6.481429 8.616042 4.833160 5.522538 28 C 4.869353 8.763185 10.732004 3.509612 7.872062 29 C 4.210898 7.499255 9.667649 3.510463 6.815534 30 C 5.062683 8.584785 10.678243 2.592191 7.890980 31 C 6.457319 9.717819 11.828607 1.163398 9.206844 32 H 3.327859 4.926119 5.931278 10.929369 2.141607 33 H 2.988712 2.716211 4.209843 9.397895 2.164734 34 H 4.010820 3.298573 3.917845 11.028674 2.202754 35 H 2.762646 5.290666 7.049921 9.266134 2.817750 36 H 4.039088 5.459047 6.746861 11.019576 2.762498 37 H 3.254070 6.374641 7.829187 10.141284 3.496985 38 H 3.749038 1.948287 4.036740 9.602963 1.929582 39 H 5.196859 3.505228 4.760680 11.354461 2.707596 40 H 7.575113 5.862129 5.262878 14.999657 4.724600 41 H 7.517906 5.176186 5.465382 13.819747 4.711254 42 H 6.393845 3.227006 2.153619 12.953689 3.906303 43 H 3.358371 7.254961 8.677313 7.739142 5.765305 44 H 7.140351 2.102550 2.149266 12.004755 4.873282 45 H 4.093168 8.329415 10.067589 5.636276 7.080752 46 H 2.450285 5.710599 7.898952 5.654725 4.728218 47 H 5.836452 9.726264 11.636725 3.489861 8.858520 48 H 4.844867 7.624347 9.842497 3.491386 7.138925 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607815 4.888574 18 C 3.664766 4.395269 5.858884 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802084 2.524083 3.400156 5.990751 5.397271 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515809 6.979309 5.317810 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135270 26 C 6.153294 6.670681 8.285593 6.582116 4.722029 27 C 5.198002 5.745976 6.965661 5.365456 4.114058 28 C 7.343013 7.795166 9.378954 7.654602 5.969861 29 C 6.559489 7.017150 8.230602 6.631983 5.499620 30 C 7.520443 7.949045 9.357854 7.679191 6.297676 31 C 8.893681 9.271034 10.651391 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966314 2.862692 3.708381 6.236788 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419630 4.447749 4.797353 7.182831 6.978976 45 H 6.339488 6.861263 8.568464 6.881854 4.849368 46 H 4.542863 5.128359 6.104227 4.615532 3.705918 47 H 8.284970 8.708890 10.371853 8.626564 6.868452 48 H 7.024473 7.442808 8.469456 6.967831 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432150 4.094498 6.831751 4.141339 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083719 25 C 4.595898 4.086196 7.275293 5.192035 4.733793 26 C 9.103092 9.074953 2.508354 10.470053 10.447741 27 C 8.047290 7.457065 2.478026 9.345299 8.832446 28 C 10.288508 10.054785 3.777563 11.645447 11.437862 29 C 9.363068 8.615407 3.758024 10.640936 9.976633 30 C 10.408472 9.852930 4.267242 11.726637 11.228112 31 C 11.747817 11.061669 5.696008 13.049154 12.424064 32 H 2.755003 3.850921 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603008 5.447138 5.719568 34 H 2.910735 4.164712 4.700111 4.191950 5.160256 35 H 4.557897 3.809594 4.073062 5.580076 4.970285 36 H 3.372659 2.980544 5.339608 4.158628 3.833324 37 H 4.559699 4.612159 4.325549 5.527745 5.568754 38 H 3.982590 2.870654 4.855550 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338930 4.593255 7.099264 3.973358 5.092385 43 H 7.563117 8.277381 2.219313 8.917085 9.545819 44 H 5.476803 4.611390 7.992615 5.951923 5.145307 45 H 9.243342 9.483320 2.740966 10.615398 10.832422 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689697 8.684223 4.627762 10.909235 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848513 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229291 7.992566 0.000000 26 C 8.946699 3.031410 11.056983 1.403410 9.163918 27 C 7.966060 3.767665 9.666357 1.403456 7.754487 28 C 9.991053 4.412899 12.145603 2.424965 9.996021 29 C 9.120082 4.950962 10.888661 2.425607 8.716516 30 C 10.072168 5.213360 12.072665 2.799705 9.795343 31 C 11.306170 6.618453 13.332007 4.228497 10.879418 32 H 4.796134 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772374 6.102532 4.616811 3.889311 34 H 2.646589 4.486129 5.144086 5.965876 4.132300 35 H 6.302705 4.869321 5.724858 4.861526 6.450919 36 H 5.962116 5.803429 4.326549 6.374322 6.414020 37 H 6.875394 4.699029 5.950024 5.372812 7.496380 38 H 3.673157 5.579495 5.078935 5.530394 3.132635 39 H 4.561116 7.205001 3.375561 7.307940 4.113677 40 H 4.628852 8.526018 2.163879 9.961498 5.923751 41 H 5.526694 9.388175 2.146381 9.745326 5.212947 42 H 1.080777 6.913454 4.802090 8.234472 3.148975 43 H 7.577626 1.081162 9.804315 2.946046 8.441352 44 H 3.134277 8.478479 5.777504 8.573185 1.081169 45 H 9.129535 2.740619 11.320887 2.164256 9.571443 46 H 7.305571 4.027154 8.744233 2.147713 6.984454 47 H 10.875704 5.078809 13.146371 3.409895 10.940104 48 H 9.419770 5.892395 11.023352 3.410798 8.786342 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721003 4.889265 6.811796 6.127504 6.989208 34 H 7.010727 6.408492 8.228722 7.720517 8.544556 35 H 6.183985 4.658797 7.121706 5.839210 6.976728 36 H 7.659744 6.338569 8.713616 7.572263 8.678381 37 H 6.511587 5.577209 7.608513 6.821574 7.746668 38 H 6.870216 5.151973 7.714891 6.226493 7.437787 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146308 10.185180 12.371092 11.508817 12.540438 41 H 11.132320 9.362306 12.046863 10.424757 11.728062 42 H 9.267900 8.513081 10.394508 9.725312 10.605141 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747149 8.184657 10.470871 9.027898 10.144020 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303219 3.305283 0.000000 34 H 9.906952 2.580052 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724171 0.000000 36 H 9.953338 2.502549 4.741061 4.523081 1.775829 37 H 9.052996 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623821 3.485576 40 H 13.889915 4.520849 6.126349 4.664965 6.461755 41 H 12.858346 5.800981 6.571343 6.164230 5.526212 42 H 11.887156 4.723768 3.643596 2.545260 6.708985 43 H 6.627852 5.173382 4.588803 5.251774 5.931971 44 H 11.133517 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843946 5.938092 7.036796 6.643073 46 H 4.598775 5.559542 4.387244 5.894428 3.816352 47 H 2.672886 8.958308 7.709235 9.076289 8.137534 48 H 2.673323 8.039366 6.611528 8.245489 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662395 2.400290 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736811 2.502194 4.302630 42 H 6.196083 7.014367 4.497941 5.229187 4.223838 43 H 6.849706 5.676361 6.556608 8.259965 9.370428 44 H 7.089792 8.242458 3.651737 4.471451 6.714672 45 H 7.968650 6.712041 7.407867 9.222111 11.204175 46 H 5.511434 4.978075 4.227709 5.849168 9.409810 47 H 9.698670 8.516829 8.751710 10.635858 13.286643 48 H 7.819815 7.242041 6.308690 7.905745 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418924 4.165960 9.274571 0.000000 45 H 11.589061 9.329964 2.284366 10.237009 0.000000 46 H 8.332397 7.915488 4.775624 7.386207 4.298246 47 H 13.104337 11.234545 4.719092 11.424053 2.460389 48 H 10.350174 10.114533 6.331462 8.976983 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213877505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671004561 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3131. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000874 -0.000001153 -0.000001194 2 9 0.000000654 -0.000000946 0.000000780 3 9 -0.000000595 0.000000912 0.000002148 4 8 -0.000000461 0.000000655 0.000000417 5 7 0.000000410 -0.000000343 0.000001836 6 7 0.000000051 -0.000000033 -0.000001099 7 7 -0.000000390 -0.000000069 0.000002075 8 7 -0.000000007 -0.000000443 0.000003057 9 7 -0.000000682 0.000000830 -0.000002686 10 6 -0.000000010 0.000000072 0.000000571 11 6 0.000000186 -0.000000186 -0.000000534 12 6 0.000000466 -0.000000585 0.000000987 13 6 -0.000000122 0.000000313 0.000000884 14 6 -0.000000388 0.000000472 -0.000001090 15 6 0.000000313 -0.000000831 -0.000000966 16 6 0.000000210 -0.000000235 0.000001219 17 6 -0.000000700 0.000001048 0.000001143 18 6 0.000000485 -0.000000504 -0.000001444 19 6 -0.000000033 -0.000000027 0.000001411 20 6 -0.000000856 0.000001234 0.000001636 21 6 0.000000748 -0.000000686 0.000002797 22 6 0.000000972 -0.000001675 -0.000001684 23 6 -0.000000328 0.000000735 0.000001762 24 6 0.000000139 -0.000000326 -0.000001816 25 6 0.000000319 0.000000524 0.000003477 26 6 0.000000419 -0.000000792 -0.000002325 27 6 -0.000000308 0.000000390 -0.000001475 28 6 0.000000229 -0.000000521 -0.000002433 29 6 -0.000000633 0.000000697 -0.000001806 30 6 -0.000000314 0.000000251 -0.000002224 31 6 -0.000000234 0.000000646 -0.000002633 32 1 0.000000381 -0.000000575 -0.000000509 33 1 0.000000464 -0.000000680 0.000000752 34 1 0.000000750 -0.000001131 0.000000898 35 1 -0.000000644 0.000000923 -0.000001132 36 1 -0.000000544 0.000000749 -0.000000814 37 1 -0.000000258 0.000000311 -0.000001797 38 1 -0.000000452 0.000000750 0.000001095 39 1 -0.000000929 0.000001442 0.000001089 40 1 0.000000363 -0.000000448 0.000001613 41 1 -0.000001177 0.000001829 0.000001851 42 1 0.000000833 -0.000001214 0.000002620 43 1 0.000001246 -0.000001907 -0.000001846 44 1 -0.000000401 0.000000675 0.000003557 45 1 0.000000852 -0.000001379 -0.000002495 46 1 -0.000000502 0.000000746 -0.000001167 47 1 0.000000499 -0.000000820 -0.000002911 48 1 -0.000000891 0.000001305 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001213 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 0.000000053 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= -1.46D-11 DEPred=-8.98D-12 R= 1.62D+00 Trust test= 1.62D+00 RLast= 6.73D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.06491900D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34439 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 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0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.121787D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626068 2 9 0 -3.561106 -1.002398 1.756602 3 9 0 -6.955655 -0.902761 -1.472359 4 8 0 -0.769954 0.268934 -1.209494 5 7 0 -2.130610 1.985611 0.760051 6 7 0 1.554259 -1.071636 0.258289 7 7 0 -1.849544 2.695009 -0.354499 8 7 0 -3.718468 3.485807 0.630242 9 7 0 8.607262 0.942476 -1.740260 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302048 12 6 0 -1.374058 0.792763 1.062276 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802690 -2.538978 -0.892598 15 6 0 0.487234 -1.411448 0.912909 16 6 0 -3.933903 -0.794982 0.471500 17 6 0 -3.418638 -0.215447 -1.772592 18 6 0 2.653125 -0.967870 1.079332 19 6 0 -5.274816 -0.964049 0.165442 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251871 2.459119 1.323184 22 6 0 2.408397 -1.239992 2.402977 23 6 0 -5.662023 -0.746226 -1.150345 24 6 0 3.939740 -0.572671 0.493817 25 6 0 -2.830385 3.583200 -0.386484 26 6 0 5.137022 -0.648910 1.222010 27 6 0 3.977525 -0.103037 -0.828191 28 6 0 6.339016 -0.258847 0.653328 29 6 0 5.174315 0.288202 -1.408363 30 6 0 6.362756 0.213470 -0.667787 31 6 0 7.599850 0.615120 -1.259163 32 1 0 -1.534433 -2.011543 1.065261 33 1 0 -0.322348 1.061072 1.186841 34 1 0 -1.753680 0.384212 1.997438 35 1 0 -0.131604 -2.137484 -1.653274 36 1 0 -1.793626 -2.675204 -1.333725 37 1 0 -0.427018 -3.514985 -0.574548 38 1 0 -0.980842 1.219543 -1.284106 39 1 0 -2.686659 0.069150 -2.520302 40 1 0 -5.989028 -1.252756 0.927844 41 1 0 -5.091599 -0.214717 -3.150112 42 1 0 -3.676752 2.036327 2.222518 43 1 0 3.091392 -1.215998 3.240744 44 1 0 -2.896477 4.326356 -1.168966 45 1 0 5.135855 -1.027423 2.239243 46 1 0 3.050983 -0.047843 -1.389621 47 1 0 7.261735 -0.322064 1.221096 48 1 0 5.196944 0.653439 -2.430158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266678 6.301180 0.000000 5 N 4.998514 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685753 3.058346 4.814227 7 N 5.872965 4.588791 6.345545 2.789690 1.350727 8 N 7.093373 4.630057 5.844643 4.735677 2.188316 9 N 9.346143 12.809362 15.674217 9.416345 11.074366 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594292 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594155 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562305 21 C 5.881794 3.502224 5.730211 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042690 5.805714 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618529 11.076302 5.078464 6.592787 25 C 7.018098 5.114145 6.190382 3.988369 2.087227 26 C 4.704354 8.721707 12.391808 6.453450 7.744197 27 C 4.966227 8.020034 10.981300 4.777270 6.647877 28 C 6.078595 9.989118 13.478927 7.367911 8.762622 29 C 6.285155 9.380311 12.188465 5.947626 7.806737 30 C 6.760330 10.287810 13.389302 7.153467 8.792979 31 C 8.185125 11.673823 14.635988 8.377108 10.031815 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247192 3.882278 7.411393 2.563251 2.075267 34 H 3.287761 2.290736 6.384069 3.356400 2.058563 35 H 4.398900 4.967611 6.937215 2.528889 5.178810 36 H 4.822856 3.933495 5.459609 3.119500 5.120610 37 H 3.893298 4.644336 7.088927 3.852117 5.911001 38 H 5.147894 4.565161 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775824 3.076410 5.748179 4.832376 2.128835 43 H 2.450050 6.819386 11.102010 6.076153 6.608589 44 H 7.960993 6.115251 6.626661 4.581093 3.128377 45 H 4.437415 8.710378 12.648959 6.960813 8.004242 46 H 4.891117 7.384417 10.043433 3.838275 5.966986 47 H 6.783150 10.857417 14.481923 8.412198 9.682668 48 H 7.108834 9.847547 12.289215 6.102601 8.102170 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692824 12.806694 0.000000 10 C 3.188367 2.945576 4.382089 10.300601 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563344 2.419065 3.596581 10.368384 1.549738 13 C 4.629669 3.311498 4.123614 11.727959 1.531760 14 C 3.005469 5.364706 6.864316 10.069074 2.546435 15 C 1.297128 4.891813 6.461496 8.860876 2.528674 16 C 5.499265 4.148116 4.289145 12.852683 2.570415 17 C 5.439415 3.597749 4.422984 12.081560 2.544528 18 C 1.375640 5.978845 7.786791 6.859392 4.379809 19 C 6.830553 5.039001 4.737032 14.141380 3.860864 20 C 6.781786 4.584296 4.858233 13.431672 3.839634 21 C 6.057979 2.199269 1.323620 12.341958 3.506264 22 C 2.314645 6.420122 7.938151 7.768880 4.752062 23 C 7.359679 5.197160 4.985780 14.380967 4.327049 24 C 2.448461 6.701730 8.668218 5.391895 5.480408 25 C 6.427156 1.323615 1.353480 11.816341 4.038951 26 C 3.734119 7.904383 9.791106 4.832196 6.778507 27 C 2.826807 6.481371 8.615980 4.833160 5.522521 28 C 4.869351 8.763190 10.732005 3.509613 7.872064 29 C 4.210902 7.499196 9.667583 3.510463 6.815517 30 C 5.062683 8.584757 10.678209 2.592191 7.890973 31 C 6.457320 9.717788 11.828567 1.163398 9.206836 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988696 2.716212 4.209842 9.397868 2.164734 34 H 4.010810 3.298573 3.917844 11.028653 2.202753 35 H 2.762651 5.290663 7.049924 9.266148 2.817750 36 H 4.039093 5.459047 6.746868 11.019589 2.762498 37 H 3.254080 6.374639 7.829192 10.141305 3.496985 38 H 3.749029 1.948284 4.036741 9.602946 1.929583 39 H 5.196860 3.505224 4.760682 11.354462 2.707596 40 H 7.575109 5.862131 5.262888 14.999650 4.724600 41 H 7.517907 5.176183 5.465386 13.819752 4.711254 42 H 6.393834 3.227006 2.153618 12.953653 3.906307 43 H 3.358371 7.254970 8.677319 7.739137 5.765310 44 H 7.140337 2.102550 2.149265 12.004708 4.873285 45 H 4.093160 8.329453 10.067629 5.636277 7.080761 46 H 2.450294 5.710506 7.898860 5.654725 4.728190 47 H 5.836449 9.726285 11.636745 3.489862 8.858525 48 H 4.844872 7.624261 9.842404 3.491386 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446225 4.371110 2.449747 4.857959 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498504 6.152175 4.781136 2.437327 23 C 5.073051 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515797 6.979306 5.317815 3.577567 25 C 5.569851 3.465016 4.005103 6.469062 6.135269 26 C 6.153291 6.670690 8.285595 6.582105 4.722026 27 C 5.198006 5.745934 6.965650 5.365483 4.114061 28 C 7.343010 7.795168 9.378955 7.654596 5.969859 29 C 6.559493 7.017110 8.230591 6.632009 5.499622 30 C 7.520444 7.949025 9.357849 7.679201 6.297676 31 C 8.893682 9.271012 10.651387 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605703 4.904356 40 H 5.163487 5.049768 3.426916 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966317 2.862693 3.708386 6.236794 5.562464 43 H 4.949856 5.359206 7.150854 5.830838 3.498379 44 H 6.419633 4.447750 4.797361 7.182835 6.978975 45 H 6.339480 6.861290 8.568470 6.881827 4.849362 46 H 4.542872 5.128295 6.104209 4.615580 3.705924 47 H 8.284966 8.708903 10.371858 8.626550 6.868449 48 H 7.024480 7.442753 8.469441 6.967871 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094502 6.831742 4.141346 4.714048 22 C 6.644803 7.241505 1.373309 8.007151 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083720 25 C 4.595908 4.086204 7.275283 5.192045 4.733802 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047277 7.457060 2.478026 9.345290 8.832443 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363056 8.615403 3.758024 10.640927 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747810 11.061669 5.696008 13.049149 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.602999 5.447137 5.719567 34 H 2.910731 4.164709 4.700104 4.191946 5.160251 35 H 4.557900 3.809600 4.073064 5.580081 4.970292 36 H 3.372663 2.980548 5.339609 4.158634 3.833330 37 H 4.559701 4.612163 4.325552 5.527748 5.568759 38 H 3.982592 2.870656 4.855547 5.030654 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338937 4.593257 7.099255 3.973364 5.092388 43 H 7.563117 8.277386 2.219312 8.917084 9.545822 44 H 5.476813 4.611398 7.992606 5.951934 5.145317 45 H 9.243346 9.483326 2.740964 10.615401 10.832426 46 H 7.267092 6.483113 2.664671 8.519189 7.846957 47 H 11.230666 11.092515 4.655797 12.597288 12.474856 48 H 9.689680 8.684215 4.627762 10.909223 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711838 8.831851 0.000000 24 C 7.848495 2.536773 9.743062 0.000000 25 C 2.089060 7.647818 5.229301 7.992547 0.000000 26 C 8.946709 3.031411 11.056985 1.403410 9.163929 27 C 7.966003 3.767661 9.666352 1.403456 7.754424 28 C 9.991053 4.412899 12.145605 2.424964 9.996022 29 C 9.120024 4.950959 10.888657 2.425607 8.716449 30 C 10.072137 5.213358 12.072663 2.799705 9.795308 31 C 11.306135 6.618451 13.332006 4.228497 10.879378 32 H 4.796137 4.234464 4.852518 5.688891 5.923530 33 H 3.248881 3.772380 6.102532 4.616795 3.889310 34 H 2.646589 4.486133 5.144081 5.965865 4.132300 35 H 6.302707 4.869319 5.724864 4.861531 6.450923 36 H 5.962123 5.803427 4.326555 6.374326 6.414028 37 H 6.875398 4.699024 5.950029 5.372820 7.496384 38 H 3.673157 5.579501 5.078937 5.530386 3.132637 39 H 4.561118 7.205007 3.375561 7.307942 4.113682 40 H 4.628859 8.526014 2.163880 9.961492 5.923762 41 H 5.526696 9.388180 2.146381 9.745329 5.212955 42 H 1.080777 6.913456 4.802094 8.234455 3.148975 43 H 7.577632 1.081162 9.804317 2.946044 8.441358 44 H 3.134277 8.478484 5.777515 8.573166 1.081169 45 H 9.129571 2.740624 11.320890 2.164255 9.571482 46 H 7.305486 4.027149 8.744225 2.147713 6.984358 47 H 10.875720 5.078811 13.146375 3.409895 10.940123 48 H 9.419688 5.892391 11.023345 3.410798 8.786246 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132637 8.076684 7.510988 8.385687 33 H 5.721013 4.889213 6.811798 6.127456 6.989184 34 H 7.010735 6.408456 8.228724 7.720481 8.544538 35 H 6.183974 4.658828 7.121700 5.839239 6.976739 36 H 7.659734 6.338594 8.713611 7.572288 8.678391 37 H 6.511571 5.577251 7.608504 6.821614 7.746684 38 H 6.870225 5.151939 7.714895 6.226459 7.437773 39 H 8.702327 6.877807 9.573000 7.942248 9.238212 40 H 11.146306 10.185169 12.371090 11.508807 12.540432 41 H 11.132325 9.362307 12.046869 10.424759 11.728066 42 H 9.267909 8.513029 10.394508 9.725257 10.605112 43 H 2.929416 4.310469 4.261211 5.311816 5.293564 44 H 9.747160 8.184592 10.470872 9.027828 10.143984 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303194 3.305283 0.000000 34 H 9.906932 2.580051 1.778741 0.000000 35 H 8.216297 3.061734 4.281751 4.724170 0.000000 36 H 9.953350 2.502550 4.741061 4.523081 1.775829 37 H 9.053015 2.485091 4.904461 4.855809 1.774381 38 H 8.601989 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623817 3.485582 40 H 13.889908 4.520847 6.126348 4.664961 6.461758 41 H 12.858351 5.800980 6.571342 6.164226 5.526219 42 H 11.887123 4.723773 3.643594 2.545261 6.708989 43 H 6.627847 5.173382 4.588811 5.251781 5.931968 44 H 11.133476 6.856814 4.778917 5.183879 7.047006 45 H 4.583456 6.843937 5.938126 7.036823 6.643045 46 H 4.598775 5.559550 4.387164 5.894373 3.816409 47 H 2.672886 8.958303 7.709251 9.076301 8.137519 48 H 2.673323 8.039373 6.611462 8.245439 6.065165 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196091 7.014372 4.497942 5.229188 4.223845 43 H 6.849704 5.676355 6.556617 8.259972 9.370426 44 H 7.089800 8.242462 3.651739 4.471457 6.714683 45 H 7.968625 6.712000 7.407889 9.222118 11.204176 46 H 5.511477 4.978144 4.227648 5.849159 9.409796 47 H 9.698656 8.516808 8.751723 10.635866 13.286643 48 H 7.819852 7.242099 6.308640 7.905739 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431056 7.577742 0.000000 44 H 5.418934 4.165960 9.274578 0.000000 45 H 11.589065 9.329999 2.284380 10.237050 0.000000 46 H 8.332395 7.915411 4.775615 7.386107 4.298246 47 H 13.104344 11.234561 4.719095 11.424074 2.460390 48 H 10.350175 10.114458 6.331452 8.976880 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217043570 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674170701 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 2329 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001160 -0.000002056 -0.000001169 2 9 0.000000676 -0.000000955 0.000000862 3 9 -0.000000497 0.000000920 0.000002176 4 8 -0.000000412 0.000000700 0.000000590 5 7 0.000000285 -0.000000516 0.000002057 6 7 0.000000170 -0.000000408 -0.000001273 7 7 0.000000306 0.000000655 0.000002588 8 7 0.000000779 -0.000000064 0.000003926 9 7 -0.000000629 0.000000829 -0.000002718 10 6 -0.000000078 0.000000077 0.000000280 11 6 -0.000000013 -0.000000151 -0.000000539 12 6 0.000000347 -0.000000608 0.000001016 13 6 -0.000000256 0.000000257 0.000000978 14 6 -0.000000332 0.000000546 -0.000001100 15 6 0.000000359 -0.000000067 -0.000000909 16 6 0.000000136 -0.000000197 0.000000843 17 6 -0.000000599 0.000000999 0.000001300 18 6 0.000000314 -0.000000913 -0.000001639 19 6 0.000000211 -0.000000036 0.000001605 20 6 -0.000000717 0.000001286 0.000001586 21 6 0.000000226 -0.000000763 0.000002391 22 6 0.000000791 -0.000000955 -0.000001476 23 6 -0.000000632 0.000000683 0.000001745 24 6 0.000000247 -0.000000391 -0.000001755 25 6 -0.000000672 -0.000000219 0.000002492 26 6 0.000000490 -0.000000751 -0.000002263 27 6 -0.000000284 0.000000385 -0.000001598 28 6 0.000000284 -0.000000450 -0.000002581 29 6 -0.000000463 0.000000715 -0.000001781 30 6 -0.000000245 0.000000254 -0.000002268 31 6 -0.000000549 0.000000563 -0.000002448 32 1 0.000000392 -0.000000616 -0.000000539 33 1 0.000000503 -0.000000677 0.000000732 34 1 0.000000811 -0.000001074 0.000000921 35 1 -0.000000654 0.000000907 -0.000001118 36 1 -0.000000522 0.000000779 -0.000000774 37 1 -0.000000260 0.000000315 -0.000001773 38 1 -0.000000488 0.000000668 0.000001058 39 1 -0.000000974 0.000001442 0.000001069 40 1 0.000000311 -0.000000446 0.000001567 41 1 -0.000001202 0.000001833 0.000001814 42 1 0.000000966 -0.000001210 0.000002493 43 1 0.000001175 -0.000001844 -0.000001795 44 1 -0.000000334 0.000000705 0.000003567 45 1 0.000000854 -0.000001305 -0.000002509 46 1 -0.000000533 0.000000698 -0.000001153 47 1 0.000000450 -0.000000792 -0.000002916 48 1 -0.000000898 0.000001250 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003926 RMS 0.000001218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000075 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= 7.05D-11 DEPred=-2.12D-11 R=-3.32D+00 Trust test=-3.32D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.71213734D-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= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003696 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.640955D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641750 2.626063 2 9 0 -3.561110 -1.002408 1.756595 3 9 0 -6.955649 -0.902762 -1.472378 4 8 0 -0.769953 0.268956 -1.209482 5 7 0 -2.130621 1.985610 0.760075 6 7 0 1.554264 -1.071637 0.258285 7 7 0 -1.849556 2.695020 -0.354467 8 7 0 -3.718491 3.485794 0.630273 9 7 0 8.607273 0.942438 -1.740275 10 6 0 -1.496286 -0.218679 -0.105502 11 6 0 -0.874464 -1.586274 0.302042 12 6 0 -1.374065 0.792763 1.062291 13 6 0 -2.971538 -0.418618 -0.465978 14 6 0 -0.802685 -2.538959 -0.892613 15 6 0 0.487237 -1.411443 0.912904 16 6 0 -3.933904 -0.794985 0.471493 17 6 0 -3.418633 -0.215433 -1.772593 18 6 0 2.653128 -0.967867 1.079330 19 6 0 -5.274815 -0.964055 0.165429 20 6 0 -4.753957 -0.374364 -2.131859 21 6 0 -3.251889 2.459103 1.323206 22 6 0 2.408396 -1.239980 2.402975 23 6 0 -5.662018 -0.746225 -1.150358 24 6 0 3.939745 -0.572674 0.493814 25 6 0 -2.830410 3.583197 -0.386454 26 6 0 5.137018 -0.648854 1.222028 27 6 0 3.977540 -0.103105 -0.828217 28 6 0 6.339013 -0.258800 0.653343 29 6 0 5.174332 0.288125 -1.408393 30 6 0 6.362764 0.213450 -0.667796 31 6 0 7.599859 0.615091 -1.259175 32 1 0 -1.534430 -2.011544 1.065250 33 1 0 -0.322355 1.061075 1.186857 34 1 0 -1.753685 0.384203 1.997450 35 1 0 -0.131599 -2.137458 -1.653284 36 1 0 -1.793620 -2.675183 -1.333741 37 1 0 -0.427011 -3.514969 -0.574570 38 1 0 -0.980847 1.219564 -1.284089 39 1 0 -2.686653 0.069173 -2.520299 40 1 0 -5.989028 -1.252770 0.927826 41 1 0 -5.091588 -0.214700 -3.150119 42 1 0 -3.676769 2.036301 2.222536 43 1 0 3.091388 -1.215984 3.240745 44 1 0 -2.896505 4.326358 -1.168931 45 1 0 5.135843 -1.027310 2.239282 46 1 0 3.051005 -0.047955 -1.389662 47 1 0 7.261725 -0.321970 1.221128 48 1 0 5.196969 0.653311 -2.430206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998511 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330738 8.685754 3.058351 4.814243 7 N 5.872962 4.588788 6.345546 2.789692 1.350728 8 N 7.093371 4.630046 5.844635 4.735675 2.188316 9 N 9.346144 12.809374 15.674217 9.416352 11.074400 10 C 3.816990 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826776 14 C 3.952533 4.121675 6.393140 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984759 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251131 9.942034 4.299520 5.631093 19 C 6.550696 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562308 21 C 5.881792 3.502214 5.730206 4.167885 1.341102 22 C 1.712961 6.009097 10.139892 5.042681 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856279 24 C 3.976362 7.618537 11.076302 5.078465 6.592804 25 C 7.018096 5.114133 6.190368 3.988365 2.087228 26 C 4.704354 8.721707 12.391807 6.453442 7.744183 27 C 4.966230 8.020052 10.981303 4.777288 6.647935 28 C 6.078595 9.989121 13.478925 7.367906 8.762618 29 C 6.285158 9.380328 12.188468 5.947643 7.806795 30 C 6.760332 10.287821 13.389302 7.153472 8.793007 31 C 8.185127 11.673834 14.635988 8.377114 10.031847 32 H 2.798066 2.367223 6.087575 3.310515 4.052878 33 H 3.247189 3.882279 7.411394 2.563247 2.075267 34 H 3.287758 2.290739 6.384075 3.356400 2.058564 35 H 4.398902 4.967611 6.937208 2.528890 5.178811 36 H 4.822858 3.933494 5.459601 3.119501 5.120608 37 H 3.893302 4.644337 7.088920 3.852117 5.911001 38 H 5.147892 4.565158 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577660 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375715 42 H 5.775821 3.076399 5.748177 4.832374 2.128835 43 H 2.450049 6.819387 11.102008 6.076143 6.608578 44 H 7.960991 6.115239 6.626645 4.581090 3.128377 45 H 4.437413 8.710373 12.648957 6.960797 8.004202 46 H 4.891120 7.384442 10.043439 3.838309 5.967077 47 H 6.783149 10.857415 14.481920 8.412187 9.682647 48 H 7.108837 9.847570 12.289219 6.102627 8.102252 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692861 12.806740 0.000000 10 C 3.188374 2.945578 4.382086 10.300610 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368408 1.549739 13 C 4.629673 3.311498 4.123607 11.727965 1.531760 14 C 3.005462 5.364707 6.864311 10.069060 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289135 12.852691 2.570415 17 C 5.439416 3.597752 4.422981 12.081561 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.039000 4.737022 14.141385 3.860864 20 C 6.781786 4.584298 4.858229 13.431671 3.839634 21 C 6.057994 2.199269 1.323619 12.341998 3.506261 22 C 2.314644 6.420114 7.938145 7.768883 4.752057 23 C 7.359680 5.197161 4.985773 14.380969 4.327050 24 C 2.448461 6.701747 8.668239 5.391895 5.480413 25 C 6.427172 1.323615 1.353480 11.816389 4.038946 26 C 3.734123 7.904369 9.791093 4.832196 6.778503 27 C 2.826802 6.481435 8.616048 4.833160 5.522540 28 C 4.869353 8.763184 10.732003 3.509612 7.872062 29 C 4.210898 7.499261 9.667654 3.510463 6.815535 30 C 5.062682 8.584787 10.678245 2.592191 7.890981 31 C 6.457319 9.717821 11.828609 1.163398 9.206845 32 H 3.327859 4.926119 5.931278 10.929369 2.141607 33 H 2.988714 2.716211 4.209843 9.397895 2.164734 34 H 4.010821 3.298573 3.917844 11.028674 2.202754 35 H 2.762644 5.290666 7.049921 9.266133 2.817750 36 H 4.039087 5.459047 6.746860 11.019575 2.762498 37 H 3.254069 6.374641 7.829187 10.141284 3.496985 38 H 3.749041 1.948287 4.036740 9.602965 1.929582 39 H 5.196859 3.505229 4.760682 11.354461 2.707596 40 H 7.575114 5.862129 5.262877 14.999657 4.724600 41 H 7.517906 5.176187 5.465383 13.819748 4.711254 42 H 6.393847 3.227006 2.153619 12.953691 3.906303 43 H 3.358371 7.254959 8.677311 7.739143 5.765304 44 H 7.140353 2.102550 2.149266 12.004760 4.873280 45 H 4.093168 8.329411 10.067584 5.636276 7.080750 46 H 2.450284 5.710608 7.898962 5.654725 4.728221 47 H 5.836453 9.726262 11.636722 3.489861 8.858519 48 H 4.844866 7.624355 9.842505 3.491386 7.138927 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858884 4.277795 2.217103 19 C 4.446224 4.371112 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802084 2.524082 3.400156 5.990750 5.397271 22 C 3.912928 4.498498 6.152172 4.781139 2.437327 23 C 5.073049 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979310 5.317809 3.577567 25 C 5.569847 3.465015 4.005093 6.469055 6.135271 26 C 6.153295 6.670680 8.285592 6.582117 4.722030 27 C 5.198001 5.745979 6.965662 5.365453 4.114058 28 C 7.343013 7.795165 9.378954 7.654603 5.969861 29 C 6.559488 7.017153 8.230603 6.631980 5.499620 30 C 7.520443 7.949046 9.357854 7.679190 6.297676 31 C 8.893681 9.271035 10.651392 8.982491 7.708059 32 H 1.094942 2.808890 2.635783 2.155654 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219211 3.069578 35 H 2.163088 4.183810 3.525529 1.090954 2.737769 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966314 2.862692 3.708381 6.236788 5.562465 43 H 4.949855 5.359197 7.150850 5.830842 3.498378 44 H 6.419629 4.447749 4.797351 7.182828 6.978976 45 H 6.339490 6.861259 8.568463 6.881857 4.849369 46 H 4.542862 5.128365 6.104229 4.615527 3.705917 47 H 8.284971 8.708887 10.371853 8.626566 6.868453 48 H 7.024472 7.442813 8.469458 6.967828 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385749 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432149 4.094499 6.831752 4.141338 4.714045 22 C 6.644803 7.241500 1.373309 8.007151 8.521345 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595895 4.086193 7.275294 5.192031 4.733790 26 C 9.103091 9.074952 2.508354 10.470053 10.447741 27 C 8.047291 7.457066 2.478026 9.345300 8.832447 28 C 10.288507 10.054785 3.777564 11.645447 11.437862 29 C 9.363069 8.615408 3.758024 10.640937 9.976634 30 C 10.408472 9.852931 4.267242 11.726637 11.228112 31 C 11.747817 11.061670 5.696008 13.049154 12.424065 32 H 2.755003 3.850921 4.315681 3.987153 4.823611 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910736 4.164713 4.700110 4.191951 5.160257 35 H 4.557898 3.809594 4.073062 5.580077 4.970284 36 H 3.372659 2.980542 5.339607 4.158628 3.833322 37 H 4.559699 4.612157 4.325549 5.527744 5.568752 38 H 3.982589 2.870654 4.855551 5.030651 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846171 2.167109 8.856418 3.404109 1.084593 42 H 3.338930 4.593256 7.099264 3.973358 5.092386 43 H 7.563116 8.277380 2.219313 8.917083 9.545818 44 H 5.476800 4.611387 7.992617 5.951919 5.145304 45 H 9.243342 9.483319 2.740966 10.615397 10.832422 46 H 7.267111 6.483124 2.664670 8.519203 7.846964 47 H 11.230663 11.092508 4.655797 12.597285 12.474850 48 H 9.689698 8.684225 4.627762 10.909236 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711833 8.831849 0.000000 24 C 7.848514 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229287 7.992568 0.000000 26 C 8.946697 3.031410 11.056983 1.403410 9.163917 27 C 7.966065 3.767665 9.666358 1.403456 7.754494 28 C 9.991052 4.412899 12.145603 2.424965 9.996022 29 C 9.120087 4.950963 10.888662 2.425607 8.716523 30 C 10.072170 5.213360 12.072665 2.799705 9.795346 31 C 11.306172 6.618453 13.332008 4.228498 10.879422 32 H 4.796133 4.234465 4.852519 5.688891 5.923525 33 H 3.248883 3.772373 6.102533 4.616811 3.889312 34 H 2.646589 4.486127 5.144087 5.965876 4.132300 35 H 6.302704 4.869321 5.724858 4.861525 6.450918 36 H 5.962115 5.803429 4.326548 6.374321 6.414017 37 H 6.875393 4.699031 5.950023 5.372812 7.496378 38 H 3.673156 5.579495 5.078935 5.530396 3.132634 39 H 4.561117 7.205000 3.375561 7.307940 4.113675 40 H 4.628851 8.526017 2.163879 9.961498 5.923747 41 H 5.526695 9.388174 2.146381 9.745326 5.212944 42 H 1.080777 6.913451 4.802091 8.234472 3.148975 43 H 7.577624 1.081162 9.804314 2.946046 8.441351 44 H 3.134277 8.478479 5.777500 8.573188 1.081169 45 H 9.129531 2.740619 11.320887 2.164256 9.571440 46 H 7.305579 4.027154 8.744234 2.147713 6.984465 47 H 10.875701 5.078809 13.146371 3.409895 10.940102 48 H 9.419777 5.892396 11.023353 3.410798 8.786352 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510984 8.385686 33 H 5.721001 4.889268 6.811794 6.127508 6.989208 34 H 7.010725 6.408494 8.228720 7.720519 8.544556 35 H 6.183987 4.658793 7.121707 5.839207 6.976727 36 H 7.659746 6.338567 8.713617 7.572260 8.678381 37 H 6.511590 5.577206 7.608515 6.821571 7.746667 38 H 6.870216 5.151978 7.714891 6.226497 7.437789 39 H 8.702321 6.877811 9.572994 7.942252 9.238211 40 H 11.146308 10.185181 12.371092 11.508818 12.540438 41 H 11.132320 9.362306 12.046863 10.424758 11.728062 42 H 9.267897 8.513085 10.394506 9.725316 10.605142 43 H 2.929413 4.310478 4.261212 5.311825 5.293570 44 H 9.747149 8.184664 10.470872 9.027906 10.144024 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303220 3.305284 0.000000 34 H 9.906952 2.580053 1.778741 0.000000 35 H 8.216283 3.061735 4.281753 4.724171 0.000000 36 H 9.953337 2.502549 4.741061 4.523082 1.775829 37 H 9.052996 2.485090 4.904463 4.855810 1.774381 38 H 8.602007 4.033102 2.562090 3.473270 3.482402 39 H 10.377899 4.302693 4.507414 4.623822 3.485575 40 H 13.889915 4.520849 6.126350 4.664967 6.461755 41 H 12.858346 5.800980 6.571343 6.164232 5.526211 42 H 11.887157 4.723768 3.643596 2.545260 6.708985 43 H 6.627853 5.173382 4.588801 5.251771 5.931971 44 H 11.133522 6.856808 4.778918 5.183879 7.047001 45 H 4.583455 6.843947 5.938088 7.036792 6.643076 46 H 4.598775 5.559541 4.387250 5.894433 3.816346 47 H 2.672886 8.958309 7.709232 9.076285 8.137535 48 H 2.673323 8.039365 6.611532 8.245492 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662393 2.400289 0.000000 40 H 4.973871 6.189569 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736811 2.502193 4.302630 42 H 6.196083 7.014366 4.497941 5.229188 4.223838 43 H 6.849707 5.676363 6.556608 8.259964 9.370427 44 H 7.089789 8.242456 3.651736 4.471449 6.714668 45 H 7.968653 6.712046 7.407866 9.222111 11.204174 46 H 5.511429 4.978068 4.227716 5.849169 9.409811 47 H 9.698671 8.516833 8.751710 10.635858 13.286643 48 H 7.819811 7.242036 6.308695 7.905746 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431050 7.577734 0.000000 44 H 5.418921 4.165960 9.274571 0.000000 45 H 11.589061 9.329959 2.284365 10.237006 0.000000 46 H 8.332397 7.915495 4.775625 7.386218 4.298246 47 H 13.104337 11.234541 4.719092 11.424052 2.460389 48 H 10.350175 10.114539 6.331463 8.976994 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213107105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670234177 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 2834 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2419 763. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000720 -0.000000662 -0.000001108 2 9 0.000000642 -0.000000945 0.000000766 3 9 -0.000000636 0.000000908 0.000002131 4 8 -0.000000449 0.000000607 0.000000366 5 7 0.000000426 -0.000000323 0.000002008 6 7 0.000000003 0.000000191 -0.000000982 7 7 -0.000000696 -0.000000500 0.000001632 8 7 -0.000000355 -0.000000890 0.000002580 9 7 -0.000000677 0.000000837 -0.000002687 10 6 -0.000000009 0.000000064 0.000000653 11 6 0.000000214 -0.000000229 -0.000000549 12 6 0.000000546 -0.000000622 0.000000970 13 6 -0.000000097 0.000000329 0.000000872 14 6 -0.000000421 0.000000448 -0.000001090 15 6 0.000000417 -0.000001225 -0.000001086 16 6 0.000000233 -0.000000233 0.000001305 17 6 -0.000000706 0.000001062 0.000001106 18 6 0.000000426 -0.000000306 -0.000001422 19 6 -0.000000097 -0.000000028 0.000001361 20 6 -0.000000902 0.000001229 0.000001629 21 6 0.000000958 -0.000000478 0.000002914 22 6 0.000001081 -0.000002079 -0.000001774 23 6 -0.000000225 0.000000742 0.000001799 24 6 0.000000118 -0.000000277 -0.000001812 25 6 0.000000722 0.000001174 0.000004093 26 6 0.000000452 -0.000000802 -0.000002338 27 6 -0.000000303 0.000000407 -0.000001486 28 6 0.000000210 -0.000000493 -0.000002483 29 6 -0.000000585 0.000000674 -0.000001776 30 6 -0.000000254 0.000000274 -0.000002250 31 6 -0.000000337 0.000000606 -0.000002593 32 1 0.000000378 -0.000000553 -0.000000490 33 1 0.000000467 -0.000000673 0.000000758 34 1 0.000000732 -0.000001147 0.000000899 35 1 -0.000000637 0.000000931 -0.000001139 36 1 -0.000000549 0.000000737 -0.000000828 37 1 -0.000000257 0.000000312 -0.000001806 38 1 -0.000000451 0.000000798 0.000001110 39 1 -0.000000921 0.000001446 0.000001089 40 1 0.000000380 -0.000000449 0.000001624 41 1 -0.000001172 0.000001830 0.000001857 42 1 0.000000818 -0.000001213 0.000002634 43 1 0.000001276 -0.000001947 -0.000001862 44 1 -0.000000415 0.000000643 0.000003546 45 1 0.000000842 -0.000001393 -0.000002475 46 1 -0.000000494 0.000000742 -0.000001173 47 1 0.000000486 -0.000000819 -0.000002897 48 1 -0.000000905 0.000001295 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004093 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000707 RMS 0.000000106 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= -3.41D-11 DEPred=-3.64D-11 R= 9.37D-01 Trust test= 9.37D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-3.68728624D-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= 2.00982432D-03 Quartic linear search produced a step of -0.25339. Iteration 1 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 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-0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12034 0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 -0.00000 -0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 -0.00000 0.00000 0.00000 -0.00520 D107 -0.00656 -0.00000 -0.00000 0.00000 0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 -0.00000 0.00001 0.00000 3.12441 D112 -0.01080 -0.00000 -0.00000 0.00000 0.00000 -0.01079 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13392 D120 -0.00488 -0.00000 -0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.243723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641753 2.626059 2 9 0 -3.561112 -1.002407 1.756593 3 9 0 -6.955647 -0.902755 -1.472385 4 8 0 -0.769952 0.268965 -1.209478 5 7 0 -2.130624 1.985608 0.760088 6 7 0 1.554263 -1.071629 0.258284 7 7 0 -1.849561 2.695025 -0.354450 8 7 0 -3.718506 3.485780 0.630285 9 7 0 8.607276 0.942426 -1.740282 10 6 0 -1.496285 -0.218675 -0.105500 11 6 0 -0.874463 -1.586271 0.302037 12 6 0 -1.374065 0.792761 1.062297 13 6 0 -2.971537 -0.418613 -0.465979 14 6 0 -0.802683 -2.538951 -0.892622 15 6 0 0.487237 -1.411442 0.912901 16 6 0 -3.933904 -0.794982 0.471490 17 6 0 -3.418630 -0.215425 -1.772594 18 6 0 2.653130 -0.967868 1.079328 19 6 0 -5.274815 -0.964051 0.165424 20 6 0 -4.753955 -0.374356 -2.131861 21 6 0 -3.251899 2.459090 1.323216 22 6 0 2.408399 -1.239998 2.402970 23 6 0 -5.662017 -0.746218 -1.150363 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830415 3.583202 -0.386431 26 6 0 5.137012 -0.648803 1.222044 27 6 0 3.977550 -0.103157 -0.828236 28 6 0 6.339007 -0.258753 0.653357 29 6 0 5.174342 0.288070 -1.408413 30 6 0 6.362767 0.213444 -0.667800 31 6 0 7.599862 0.615081 -1.259181 32 1 0 -1.534429 -2.011545 1.065244 33 1 0 -0.322356 1.061075 1.186863 34 1 0 -1.753682 0.384196 1.997455 35 1 0 -0.131598 -2.137446 -1.653292 36 1 0 -1.793618 -2.675174 -1.333750 37 1 0 -0.427009 -3.514962 -0.574584 38 1 0 -0.980847 1.219574 -1.284080 39 1 0 -2.686650 0.069183 -2.520298 40 1 0 -5.989029 -1.252768 0.927820 41 1 0 -5.091584 -0.214689 -3.150122 42 1 0 -3.676781 2.036279 2.222541 43 1 0 3.091392 -1.216019 3.240739 44 1 0 -2.896511 4.326368 -1.168904 45 1 0 5.135832 -1.027215 2.239315 46 1 0 3.051020 -0.048043 -1.389694 47 1 0 7.261713 -0.321885 1.221156 48 1 0 5.196984 0.653216 -2.430241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452128 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998507 3.459415 6.050406 2.945756 0.000000 6 N 2.562239 5.330739 8.685753 3.058348 4.814240 7 N 5.872959 4.588781 6.345543 2.789694 1.350728 8 N 7.093367 4.630028 5.844616 4.735672 2.188317 9 N 9.346146 12.809378 15.674215 9.416353 11.074411 10 C 3.816988 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110420 6.371543 2.395308 3.813932 12 C 3.594285 2.913391 6.360302 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826774 14 C 3.952534 4.121679 6.393139 2.825927 4.996651 15 C 1.749683 4.155509 7.832296 2.984759 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326678 17 C 6.231269 3.618674 3.615665 2.750860 3.594160 18 C 2.537153 6.251134 9.942035 4.299521 5.631096 19 C 6.550696 2.338817 2.347631 4.868724 4.352016 20 C 7.391094 4.115507 2.358297 4.139677 4.562309 21 C 5.881788 3.502198 5.730195 4.167882 1.341102 22 C 1.712961 6.009103 10.139894 5.042685 5.805716 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618540 11.076302 5.078466 6.592808 25 C 7.018092 5.114126 6.190367 3.988368 2.087228 26 C 4.704354 8.721705 12.391805 6.453435 7.744163 27 C 4.966232 8.020063 10.981305 4.777300 6.647970 28 C 6.078596 9.989120 13.478922 7.367900 8.762603 29 C 6.285160 9.380338 12.188469 5.947653 7.806828 30 C 6.760333 10.287825 13.389301 7.153473 8.793016 31 C 8.185129 11.673838 14.635987 8.377115 10.031857 32 H 2.798065 2.367228 6.087575 3.310515 4.052876 33 H 3.247188 3.882279 7.411395 2.563245 2.075267 34 H 3.287751 2.290739 6.384079 3.356400 2.058564 35 H 4.398903 4.967614 6.937206 2.528890 5.178811 36 H 4.822859 3.933498 5.459599 3.119502 5.120608 37 H 3.893304 4.644343 7.088919 3.852117 5.911001 38 H 5.147889 4.565157 6.343341 0.976575 2.467270 39 H 6.424911 4.494973 4.501902 2.330642 3.839633 40 H 6.968559 2.577659 2.611099 5.841445 5.040090 41 H 8.343925 5.199874 2.600570 4.761987 5.375717 42 H 5.775817 3.076378 5.748161 4.832370 2.128835 43 H 2.450048 6.819394 11.102012 6.076150 6.608594 44 H 7.960988 6.115232 6.626644 4.581093 3.128378 45 H 4.437414 8.710366 12.648955 6.960786 8.004162 46 H 4.891122 7.384458 10.043443 3.838333 5.967139 47 H 6.783149 10.857410 14.481916 8.412178 9.682619 48 H 7.108839 9.847584 12.289222 6.102642 8.102303 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602346 10.692875 12.806761 0.000000 10 C 3.188372 2.945577 4.382080 10.300612 0.000000 11 C 2.483039 4.439740 5.824262 10.023410 1.556622 12 C 3.563354 2.419066 3.596580 10.368414 1.549739 13 C 4.629671 3.311497 4.123595 11.727966 1.531760 14 C 3.005464 5.364708 6.864303 10.069054 2.546435 15 C 1.297128 4.891817 6.461496 8.860875 2.528675 16 C 5.499270 4.148109 4.289118 12.852693 2.570415 17 C 5.439414 3.597753 4.422970 12.081559 2.544528 18 C 1.375641 5.978857 7.786806 6.859394 4.379812 19 C 6.830556 5.038995 4.737002 14.141386 3.860864 20 C 6.781784 4.584298 4.858215 13.431669 3.839634 21 C 6.057991 2.199269 1.323619 12.342014 3.506256 22 C 2.314644 6.420125 7.938158 7.768886 4.752061 23 C 7.359679 5.197158 4.985754 14.380968 4.327050 24 C 2.448460 6.701753 8.668247 5.391896 5.480413 25 C 6.427170 1.323615 1.353480 11.816403 4.038947 26 C 3.734127 7.904348 9.791075 4.832196 6.778496 27 C 2.826797 6.481474 8.616091 4.833160 5.522550 28 C 4.869356 8.763169 10.731991 3.509613 7.872057 29 C 4.210894 7.499298 9.667698 3.510464 6.815544 30 C 5.062682 8.584798 10.678261 2.592191 7.890983 31 C 6.457318 9.717834 11.828628 1.163398 9.206847 32 H 3.327859 4.926118 5.931270 10.929368 2.141607 33 H 2.988710 2.716209 4.209846 9.397903 2.164734 34 H 4.010816 3.298573 3.917845 11.028678 2.202754 35 H 2.762646 5.290667 7.049915 9.266126 2.817750 36 H 4.039089 5.459047 6.746850 11.019568 2.762498 37 H 3.254072 6.374641 7.829179 10.141275 3.496985 38 H 3.749037 1.948289 4.036739 9.602970 1.929582 39 H 5.196856 3.505233 4.760676 11.354459 2.707596 40 H 7.575114 5.862123 5.262855 14.999659 4.724600 41 H 7.517903 5.176189 5.465371 13.819744 4.711254 42 H 6.393843 3.227006 2.153619 12.953708 3.906297 43 H 3.358371 7.254976 8.677333 7.739149 5.765310 44 H 7.140352 2.102550 2.149266 12.004776 4.873281 45 H 4.093176 8.329370 10.067542 5.636275 7.080740 46 H 2.450274 5.710678 7.899032 5.654725 4.728240 47 H 5.836456 9.726232 11.636694 3.489862 8.858510 48 H 4.844860 7.624414 9.842571 3.491386 7.138940 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834942 4.485684 17 C 3.557542 3.637759 1.395858 3.607812 4.888572 18 C 3.664766 4.395270 5.858885 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857956 5.827531 20 C 4.737411 4.794629 2.440110 4.672658 6.149489 21 C 4.802079 2.524082 3.400146 5.990744 5.397269 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073049 5.064667 2.795423 5.185889 6.520192 24 C 4.923491 5.515812 6.979310 5.317808 3.577567 25 C 5.569847 3.465015 4.005093 6.469057 6.135271 26 C 6.153299 6.670663 8.285588 6.582131 4.722033 27 C 5.197997 5.746004 6.965669 5.365432 4.114055 28 C 7.343016 7.795152 9.378950 7.654613 5.969863 29 C 6.559484 7.017176 8.230609 6.631962 5.499617 30 C 7.520442 7.949051 9.357855 7.679186 6.297676 31 C 8.893679 9.271041 10.651393 8.982486 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616073 34 H 2.744123 1.088832 2.862897 4.219210 3.069575 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740338 3.883482 2.130571 3.605693 4.904351 40 H 5.163489 5.049770 3.426916 5.645039 6.478227 41 H 5.619854 5.707835 3.426486 5.375237 7.004543 42 H 4.966306 2.862692 3.708369 6.236779 5.562462 43 H 4.949855 5.359209 7.150855 5.830836 3.498378 44 H 6.419630 4.447749 4.797350 7.182830 6.978977 45 H 6.339498 6.861228 8.568456 6.881885 4.849375 46 H 4.542854 5.128410 6.104242 4.615489 3.705912 47 H 8.284975 8.708865 10.371846 8.626583 6.868455 48 H 7.024465 7.442848 8.469467 6.967798 6.133606 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750252 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432135 4.094493 6.831755 4.141324 4.714037 22 C 6.644807 7.241502 1.373309 8.007155 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707784 1.467784 9.228713 9.083718 25 C 4.595891 4.086198 7.275297 5.192027 4.733793 26 C 9.103088 9.074948 2.508354 10.470050 10.447737 27 C 8.047298 7.457070 2.478027 9.345306 8.832449 28 C 10.288505 10.054780 3.777564 11.645445 11.437859 29 C 9.363075 8.615411 3.758024 10.640942 9.976635 30 C 10.408474 9.852930 4.267243 11.726639 11.228111 31 C 11.747820 11.061668 5.696009 13.049156 12.424063 32 H 2.755005 3.850920 4.315681 3.987155 4.823610 33 H 4.123104 4.469312 3.603011 5.447139 5.719568 34 H 2.910738 4.164717 4.700108 4.191954 5.160261 35 H 4.557899 3.809591 4.073062 5.580077 4.970281 36 H 3.372661 2.980540 5.339607 4.158629 3.833320 37 H 4.559702 4.612155 4.325548 5.527746 5.568750 38 H 3.982588 2.870654 4.855552 5.030650 4.182785 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338911 4.593247 7.099268 3.973339 5.092375 43 H 7.563122 8.277385 2.219314 8.917089 9.545821 44 H 5.476796 4.611391 7.992621 5.951915 5.145307 45 H 9.243336 9.483314 2.740968 10.615394 10.832418 46 H 7.267124 6.483132 2.664670 8.519213 7.846969 47 H 11.230657 11.092502 4.655798 12.597280 12.474845 48 H 9.689708 8.684230 4.627762 10.909244 10.008302 21 22 23 24 25 21 C 0.000000 22 C 6.847488 0.000000 23 C 4.711822 8.831852 0.000000 24 C 7.848520 2.536775 9.743063 0.000000 25 C 2.089060 7.647823 5.229287 7.992573 0.000000 26 C 8.946679 3.031407 11.056981 1.403410 9.163894 27 C 7.966102 3.767670 9.666361 1.403456 7.754535 28 C 9.991039 4.412898 12.145600 2.424965 9.996004 29 C 9.120124 4.950967 10.888664 2.425607 8.716563 30 C 10.072183 5.213363 12.072665 2.799706 9.795358 31 C 11.306187 6.618456 13.332007 4.228498 10.879436 32 H 4.796127 4.234464 4.852519 5.688890 5.923524 33 H 3.248886 3.772384 6.102533 4.616814 3.889311 34 H 2.646590 4.486130 5.144091 5.965875 4.132301 35 H 6.302700 4.869318 5.724857 4.861524 6.450920 36 H 5.962107 5.803426 4.326547 6.374320 6.414019 37 H 6.875387 4.699024 5.950023 5.372809 7.496379 38 H 3.673156 5.579500 5.078934 5.530397 3.132637 39 H 4.561115 7.205002 3.375561 7.307939 4.113683 40 H 4.628835 8.526021 2.163879 9.961500 5.923741 41 H 5.526689 9.388176 2.146381 9.745324 5.212950 42 H 1.080777 6.913463 4.802076 8.234478 3.148975 43 H 7.577643 1.081162 9.804319 2.946049 8.441368 44 H 3.134277 8.478490 5.777499 8.573194 1.081169 45 H 9.129490 2.740612 11.320884 2.164256 9.571394 46 H 7.305641 4.027161 8.744241 2.147713 6.984537 47 H 10.875673 5.078806 13.146366 3.409895 10.940068 48 H 9.419833 5.892402 11.023357 3.410798 8.786417 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811004 6.132627 8.076690 7.510979 8.385685 33 H 5.720981 4.889299 6.811779 6.127535 6.989215 34 H 7.010707 6.408515 8.228706 7.720537 8.544558 35 H 6.184000 4.658771 7.121717 5.839186 6.976722 36 H 7.659758 6.338548 8.713626 7.572242 8.678376 37 H 6.511610 5.577176 7.608529 6.821543 7.746660 38 H 6.870203 5.152000 7.714880 6.226516 7.437792 39 H 8.702316 6.877814 9.572989 7.942253 9.238208 40 H 11.146306 10.185187 12.371091 11.508824 12.540441 41 H 11.132316 9.362306 12.046859 10.424757 11.728059 42 H 9.267881 8.513120 10.394495 9.725351 10.605156 43 H 2.929407 4.310488 4.261210 5.311834 5.293575 44 H 9.747125 8.184708 10.470854 9.027950 10.144036 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303227 3.305285 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216277 3.061735 4.281752 4.724170 0.000000 36 H 9.953332 2.502550 4.741061 4.523082 1.775829 37 H 9.052988 2.485091 4.904463 4.855808 1.774381 38 H 8.602011 4.033101 2.562087 3.473270 3.482402 39 H 10.377897 4.302691 4.507413 4.623825 3.485570 40 H 13.889917 4.520851 6.126350 4.664969 6.461756 41 H 12.858343 5.800979 6.571343 6.164236 5.526207 42 H 11.887173 4.723758 3.643600 2.545261 6.708978 43 H 6.627859 5.173380 4.588818 5.251780 5.931967 44 H 11.133537 6.856808 4.778917 5.183880 7.047004 45 H 4.583454 6.843956 5.938049 7.036759 6.643103 46 H 4.598775 5.559533 4.387306 5.894470 3.816300 47 H 2.672886 8.958313 7.709206 9.076262 8.137552 48 H 2.673324 8.039358 6.611574 8.245521 6.065083 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120400 4.662389 2.400291 0.000000 40 H 4.973873 6.189573 6.007235 4.954067 0.000000 41 H 4.497752 6.267652 4.736812 2.502193 4.302630 42 H 6.196072 7.014357 4.497940 5.229183 4.223817 43 H 6.849702 5.676352 6.556618 8.259968 9.370433 44 H 7.089791 8.242457 3.651740 4.471457 6.714661 45 H 7.968679 6.712087 7.407843 9.222105 11.204171 46 H 5.511394 4.978013 4.227760 5.849176 9.409821 47 H 9.698687 8.516858 8.751691 10.635851 13.286639 48 H 7.819782 7.241993 6.308727 7.905750 11.833691 41 42 43 44 45 41 H 0.000000 42 H 5.994500 0.000000 43 H 10.431054 7.577754 0.000000 44 H 5.418926 4.165960 9.274589 0.000000 45 H 11.589058 9.329921 2.284345 10.236960 0.000000 46 H 8.332400 7.915551 4.775638 7.386295 4.298247 47 H 13.104332 11.234517 4.719086 11.424017 2.460388 48 H 10.350175 10.114591 6.331475 8.977064 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214830906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671957744 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 2825 2634. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001141 -0.000002017 -0.000001271 2 9 0.000000684 -0.000000949 0.000000804 3 9 -0.000000671 0.000000905 0.000002131 4 8 -0.000000463 0.000000765 0.000000373 5 7 -0.000000221 -0.000000478 0.000001657 6 7 0.000000130 -0.000000519 -0.000001219 7 7 0.000000610 0.000000736 0.000002670 8 7 0.000000841 0.000000259 0.000004036 9 7 -0.000000657 0.000000831 -0.000002693 10 6 -0.000000128 0.000000048 0.000000528 11 6 0.000000074 -0.000000050 -0.000000575 12 6 0.000000527 -0.000000526 0.000000935 13 6 -0.000000237 0.000000289 0.000000887 14 6 -0.000000333 0.000000466 -0.000001068 15 6 0.000000304 -0.000000167 -0.000000904 16 6 0.000000274 -0.000000220 0.000001014 17 6 -0.000000624 0.000001039 0.000001300 18 6 0.000000413 -0.000000863 -0.000001553 19 6 -0.000000015 -0.000000025 0.000001444 20 6 -0.000000793 0.000001234 0.000001609 21 6 0.000000509 -0.000000914 0.000002572 22 6 0.000000764 -0.000000909 -0.000001396 23 6 -0.000000320 0.000000729 0.000001825 24 6 0.000000258 -0.000000390 -0.000001802 25 6 -0.000000788 -0.000000682 0.000002485 26 6 0.000000532 -0.000000866 -0.000002339 27 6 -0.000000361 0.000000528 -0.000001472 28 6 0.000000209 -0.000000449 -0.000002592 29 6 -0.000000398 0.000000713 -0.000001737 30 6 -0.000000228 0.000000265 -0.000002267 31 6 -0.000000490 0.000000579 -0.000002530 32 1 0.000000355 -0.000000599 -0.000000496 33 1 0.000000480 -0.000000671 0.000000788 34 1 0.000000707 -0.000001113 0.000000866 35 1 -0.000000668 0.000000909 -0.000001098 36 1 -0.000000526 0.000000760 -0.000000790 37 1 -0.000000252 0.000000305 -0.000001801 38 1 -0.000000423 0.000000703 0.000001088 39 1 -0.000000950 0.000001447 0.000001107 40 1 0.000000363 -0.000000449 0.000001604 41 1 -0.000001197 0.000001832 0.000001836 42 1 0.000000844 -0.000001199 0.000002496 43 1 0.000001220 -0.000001795 -0.000001843 44 1 -0.000000339 0.000000713 0.000003562 45 1 0.000000833 -0.000001375 -0.000002506 46 1 -0.000000537 0.000000707 -0.000001176 47 1 0.000000458 -0.000000810 -0.000002919 48 1 -0.000000909 0.000001270 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004036 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000604 RMS 0.000000084 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= 1.32D-11 DEPred=-1.24D-11 R=-1.06D+00 Trust test=-1.06D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.20308666D-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= 2.00982432D-03 Quartic linear search produced a step of -0.56615. Iteration 1 RMS(Cart)= 0.00004141 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 -0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88278 -0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 -0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 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1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 -0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 0.00000 2.15678 A69 2.10803 -0.00000 -0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10817 -0.00000 -0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 -0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 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0.00000 0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.839180D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641754 2.626064 2 9 0 -3.561107 -1.002402 1.756599 3 9 0 -6.955654 -0.902758 -1.472366 4 8 0 -0.769954 0.268943 -1.209490 5 7 0 -2.130614 1.985609 0.760062 6 7 0 1.554260 -1.071634 0.258287 7 7 0 -1.849549 2.695013 -0.354484 8 7 0 -3.718476 3.485801 0.630259 9 7 0 8.607266 0.942462 -1.740266 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874465 -1.586279 0.302043 12 6 0 -1.374060 0.792761 1.062282 13 6 0 -2.971539 -0.418622 -0.465978 14 6 0 -0.802688 -2.538970 -0.892607 15 6 0 0.487235 -1.411447 0.912905 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418636 -0.215439 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964049 0.165437 20 6 0 -4.753962 -0.374368 -2.131854 21 6 0 -3.251876 2.459111 1.323196 22 6 0 2.408397 -1.239995 2.402974 23 6 0 -5.662022 -0.746223 -1.150350 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830393 3.583201 -0.386466 26 6 0 5.137017 -0.648870 1.222023 27 6 0 3.977533 -0.103080 -0.828207 28 6 0 6.339012 -0.258811 0.653340 29 6 0 5.174324 0.288156 -1.408380 30 6 0 6.362759 0.213463 -0.667790 31 6 0 7.599853 0.615110 -1.259168 32 1 0 -1.534432 -2.011545 1.065254 33 1 0 -0.322350 1.061071 1.186847 34 1 0 -1.753681 0.384205 1.997443 35 1 0 -0.131603 -2.137473 -1.653281 36 1 0 -1.793624 -2.675195 -1.333734 37 1 0 -0.427016 -3.514979 -0.574561 38 1 0 -0.980843 1.219552 -1.284099 39 1 0 -2.686657 0.069162 -2.520301 40 1 0 -5.989028 -1.252761 0.927837 41 1 0 -5.091596 -0.214706 -3.150114 42 1 0 -3.676757 2.036314 2.222528 43 1 0 3.091391 -1.216006 3.240742 44 1 0 -2.896486 4.326360 -1.168945 45 1 0 5.135846 -1.027347 2.239270 46 1 0 3.050996 -0.047916 -1.389647 47 1 0 7.261726 -0.321996 1.221119 48 1 0 5.196958 0.653360 -2.430188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058347 4.814230 7 N 5.872964 4.588789 6.345544 2.789691 1.350728 8 N 7.093372 4.630051 5.844639 4.735677 2.188316 9 N 9.346144 12.809366 15.674217 9.416348 11.074378 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618674 3.615665 2.750859 3.594156 18 C 2.537153 6.251126 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502219 5.730209 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042689 5.805713 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618531 11.076302 5.078465 6.592792 25 C 7.018097 5.114140 6.190378 3.988369 2.087227 26 C 4.704354 8.721704 12.391807 6.453445 7.744182 27 C 4.966229 8.020043 10.981302 4.777281 6.647908 28 C 6.078595 9.989117 13.478925 7.367907 8.762612 29 C 6.285157 9.380319 12.188467 5.947636 7.806767 30 C 6.760331 10.287813 13.389302 7.153469 8.792989 31 C 8.185127 11.673826 14.635988 8.377110 10.031827 32 H 2.798064 2.367221 6.087575 3.310515 4.052877 33 H 3.247192 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384072 3.356400 2.058564 35 H 4.398901 4.967611 6.937213 2.528889 5.178810 36 H 4.822857 3.933496 5.459607 3.119501 5.120610 37 H 3.893299 4.644338 7.088925 3.852117 5.911001 38 H 5.147894 4.565160 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775822 3.076404 5.748178 4.832376 2.128835 43 H 2.450049 6.819387 11.102010 6.076152 6.608589 44 H 7.960993 6.115246 6.626656 4.581093 3.128377 45 H 4.437414 8.710372 12.648957 6.960803 8.004211 46 H 4.891119 7.384430 10.043437 3.838296 5.967039 47 H 6.783149 10.857412 14.481920 8.412191 9.682647 48 H 7.108836 9.847559 12.289218 6.102615 8.102215 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602347 10.692839 12.806712 0.000000 10 C 3.188369 2.945577 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368392 1.549739 13 C 4.629669 3.311497 4.123611 11.727961 1.531760 14 C 3.005468 5.364707 6.864314 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289140 12.852686 2.570415 17 C 5.439415 3.597750 4.422983 12.081560 2.544528 18 C 1.375640 5.978848 7.786794 6.859393 4.379809 19 C 6.830554 5.038999 4.737027 14.141381 3.860864 20 C 6.781786 4.584296 4.858231 13.431672 3.839634 21 C 6.057982 2.199269 1.323619 12.341972 3.506263 22 C 2.314644 6.420122 7.938151 7.768882 4.752062 23 C 7.359679 5.197159 4.985776 14.380967 4.327049 24 C 2.448461 6.701736 8.668225 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816359 4.038950 26 C 3.734122 7.904368 9.791090 4.832196 6.778502 27 C 2.826804 6.481406 8.616016 4.833160 5.522531 28 C 4.869353 8.763179 10.731994 3.509613 7.872060 29 C 4.210899 7.499230 9.667620 3.510463 6.815526 30 C 5.062683 8.584769 10.678222 2.592191 7.890975 31 C 6.457319 9.717801 11.828583 1.163398 9.206839 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988699 2.716211 4.209843 9.397877 2.164734 34 H 4.010811 3.298573 3.917844 11.028659 2.202753 35 H 2.762650 5.290665 7.049923 9.266142 2.817750 36 H 4.039092 5.459047 6.746866 11.019583 2.762498 37 H 3.254078 6.374640 7.829190 10.141296 3.496985 38 H 3.749032 1.948286 4.036741 9.602953 1.929582 39 H 5.196859 3.505226 4.760682 11.354462 2.707596 40 H 7.575110 5.862129 5.262882 14.999652 4.724600 41 H 7.517907 5.176184 5.465385 13.819751 4.711254 42 H 6.393836 3.227006 2.153618 12.953666 3.906305 43 H 3.358371 7.254971 8.677321 7.739141 5.765310 44 H 7.140342 2.102550 2.149265 12.004728 4.873284 45 H 4.093166 8.329421 10.067593 5.636276 7.080753 46 H 2.450287 5.710566 7.898919 5.654725 4.728208 47 H 5.836452 9.726263 11.636720 3.489862 8.858519 48 H 4.844868 7.624313 9.842459 3.491386 7.138915 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979307 5.317813 3.577567 25 C 5.569850 3.465016 4.005100 6.469061 6.135270 26 C 6.153294 6.670678 8.285592 6.582115 4.722029 27 C 5.198003 5.745957 6.965657 5.365466 4.114059 28 C 7.343012 7.795160 9.378953 7.654604 5.969861 29 C 6.559490 7.017131 8.230597 6.631993 5.499620 30 C 7.520443 7.949032 9.357851 7.679197 6.297676 31 C 8.893681 9.271020 10.651388 8.982499 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645040 6.478224 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708384 6.236792 5.562464 43 H 4.949856 5.359206 7.150854 5.830838 3.498378 44 H 6.419632 4.447750 4.797358 7.182834 6.978976 45 H 6.339487 6.861265 8.568465 6.881849 4.849367 46 H 4.542866 5.128334 6.104221 4.615548 3.705920 47 H 8.284969 8.708886 10.371853 8.626563 6.868452 48 H 7.024475 7.442785 8.469451 6.967846 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094501 6.831744 4.141343 4.714047 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228709 9.083719 25 C 4.595903 4.086202 7.275287 5.192040 4.733799 26 C 9.103090 9.074954 2.508353 10.470051 10.447742 27 C 8.047284 7.457064 2.478026 9.345296 8.832446 28 C 10.288505 10.054786 3.777563 11.645445 11.437864 29 C 9.363062 8.615406 3.758024 10.640932 9.976634 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696008 13.049151 12.424066 32 H 2.755001 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164711 4.700105 4.191948 5.160254 35 H 4.557900 3.809598 4.073064 5.580080 4.970290 36 H 3.372663 2.980547 5.339609 4.158633 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338933 4.593257 7.099257 3.973361 5.092387 43 H 7.563117 8.277386 2.219313 8.917085 9.545822 44 H 5.476808 4.611396 7.992610 5.951929 5.145314 45 H 9.243341 9.483322 2.740965 10.615397 10.832424 46 H 7.267103 6.483121 2.664671 8.519197 7.846962 47 H 11.230661 11.092511 4.655797 12.597284 12.474852 48 H 9.689690 8.684221 4.627762 10.909230 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229297 7.992554 0.000000 26 C 8.946693 3.031410 11.056983 1.403410 9.163913 27 C 7.966035 3.767665 9.666355 1.403456 7.754461 28 C 9.991043 4.412899 12.145603 2.424964 9.996012 29 C 9.120056 4.950962 10.888660 2.425607 8.716487 30 C 10.072149 5.213359 12.072664 2.799705 9.795322 31 C 11.306148 6.618453 13.332006 4.228498 10.879394 32 H 4.796135 4.234464 4.852519 5.688891 5.923528 33 H 3.248882 3.772380 6.102532 4.616799 3.889310 34 H 2.646589 4.486131 5.144084 5.965867 4.132300 35 H 6.302706 4.869319 5.724863 4.861530 6.450923 36 H 5.962120 5.803427 4.326554 6.374325 6.414026 37 H 6.875396 4.699025 5.950028 5.372818 7.496383 38 H 3.673157 5.579501 5.078936 5.530390 3.132637 39 H 4.561118 7.205006 3.375561 7.307942 4.113682 40 H 4.628855 8.526015 2.163880 9.961494 5.923756 41 H 5.526696 9.388179 2.146381 9.745328 5.212954 42 H 1.080777 6.913456 4.802093 8.234459 3.148975 43 H 7.577632 1.081162 9.804316 2.946046 8.441360 44 H 3.134276 8.478485 5.777510 8.573174 1.081169 45 H 9.129538 2.740619 11.320887 2.164256 9.571447 46 H 7.305539 4.027154 8.744231 2.147713 6.984420 47 H 10.875698 5.078809 13.146371 3.409895 10.940099 48 H 9.419736 5.892395 11.023350 3.410798 8.786304 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.720999 4.889241 6.811788 6.127481 6.989192 34 H 7.010723 6.408475 8.228715 7.720499 8.544543 35 H 6.183985 4.658809 7.121708 5.839221 6.976735 36 H 7.659744 6.338579 8.713618 7.572273 8.678387 37 H 6.511586 5.577225 7.608515 6.821590 7.746677 38 H 6.870216 5.151960 7.714889 6.226478 7.437779 39 H 8.702324 6.877811 9.572997 7.942251 9.238212 40 H 11.146305 10.185175 12.371089 11.508812 12.540434 41 H 11.132323 9.362308 12.046866 10.424760 11.728065 42 H 9.267894 8.513058 10.394498 9.725287 10.605122 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747145 8.184631 10.470862 9.027868 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305283 0.000000 34 H 9.906938 2.580051 1.778741 0.000000 35 H 8.216291 3.061735 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507413 4.623819 3.485580 40 H 13.889911 4.520847 6.126348 4.664963 6.461758 41 H 12.858349 5.800980 6.571343 6.164228 5.526217 42 H 11.887135 4.723770 3.643595 2.545261 6.708988 43 H 6.627851 5.173381 4.588812 5.251779 5.931969 44 H 11.133493 6.856812 4.778917 5.183879 7.047006 45 H 4.583455 6.843944 5.938096 7.036798 6.643067 46 H 4.598775 5.559544 4.387213 5.894406 3.816371 47 H 2.672886 8.958307 7.709232 9.076285 8.137533 48 H 2.673323 8.039368 6.611499 8.245467 6.065137 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400290 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267661 4.736813 2.502194 4.302630 42 H 6.196088 7.014370 4.497942 5.229188 4.223841 43 H 6.849703 5.676355 6.556617 8.259971 9.370426 44 H 7.089798 8.242461 3.651739 4.471456 6.714677 45 H 7.968645 6.712033 7.407872 9.222114 11.204172 46 H 5.511448 4.978098 4.227688 5.849167 9.409804 47 H 9.698669 8.516828 8.751710 10.635862 13.286640 48 H 7.819828 7.242063 6.308670 7.905744 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577742 0.000000 44 H 5.418931 4.165960 9.274580 0.000000 45 H 11.589064 9.329966 2.284368 10.237014 0.000000 46 H 8.332398 7.915459 4.775623 7.386172 4.298246 47 H 13.104340 11.234539 4.719091 11.424049 2.460389 48 H 10.350177 10.114502 6.331460 8.976943 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215699184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672826365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2294 2029. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001118 -0.000001880 -0.000001254 2 9 0.000000662 -0.000000948 0.000000806 3 9 -0.000000509 0.000000919 0.000002173 4 8 -0.000000437 0.000000697 0.000000523 5 7 0.000000341 -0.000000515 0.000001947 6 7 0.000000125 -0.000000389 -0.000001284 7 7 0.000000180 0.000000523 0.000002505 8 7 0.000000624 -0.000000082 0.000003695 9 7 -0.000000566 0.000000852 -0.000002748 10 6 -0.000000031 0.000000069 0.000000388 11 6 0.000000067 -0.000000162 -0.000000505 12 6 0.000000380 -0.000000580 0.000001019 13 6 -0.000000192 0.000000260 0.000000966 14 6 -0.000000346 0.000000527 -0.000001089 15 6 0.000000237 -0.000000210 -0.000000861 16 6 0.000000143 -0.000000227 0.000001009 17 6 -0.000000649 0.000001022 0.000001223 18 6 0.000000447 -0.000000838 -0.000001524 19 6 0.000000150 -0.000000031 0.000001549 20 6 -0.000000776 0.000001267 0.000001606 21 6 0.000000342 -0.000000752 0.000002502 22 6 0.000000802 -0.000001060 -0.000001500 23 6 -0.000000558 0.000000699 0.000001731 24 6 0.000000201 -0.000000367 -0.000001793 25 6 -0.000000506 -0.000000103 0.000002723 26 6 0.000000511 -0.000000788 -0.000002262 27 6 -0.000000281 0.000000428 -0.000001591 28 6 0.000000298 -0.000000413 -0.000002654 29 6 -0.000000399 0.000000706 -0.000001730 30 6 -0.000000151 0.000000285 -0.000002319 31 6 -0.000000751 0.000000495 -0.000002359 32 1 0.000000393 -0.000000601 -0.000000550 33 1 0.000000475 -0.000000679 0.000000742 34 1 0.000000794 -0.000001089 0.000000908 35 1 -0.000000647 0.000000913 -0.000001131 36 1 -0.000000532 0.000000773 -0.000000786 37 1 -0.000000262 0.000000318 -0.000001779 38 1 -0.000000469 0.000000700 0.000001063 39 1 -0.000000955 0.000001441 0.000001071 40 1 0.000000324 -0.000000447 0.000001578 41 1 -0.000001193 0.000001831 0.000001829 42 1 0.000000916 -0.000001227 0.000002547 43 1 0.000001197 -0.000001848 -0.000001818 44 1 -0.000000341 0.000000692 0.000003565 45 1 0.000000842 -0.000001330 -0.000002504 46 1 -0.000000537 0.000000700 -0.000001157 47 1 0.000000433 -0.000000798 -0.000002911 48 1 -0.000000915 0.000001246 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003695 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000053 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= -4.09D-11 DEPred=-3.84D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-8.28101853D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002033 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 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-3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12034 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.475567D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641746 2.626063 2 9 0 -3.561110 -1.002411 1.756593 3 9 0 -6.955648 -0.902763 -1.472382 4 8 0 -0.769952 0.268958 -1.209479 5 7 0 -2.130624 1.985610 0.760078 6 7 0 1.554264 -1.071636 0.258285 7 7 0 -1.849558 2.695021 -0.354463 8 7 0 -3.718493 3.485793 0.630277 9 7 0 8.607274 0.942433 -1.740278 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586273 0.302042 12 6 0 -1.374067 0.792762 1.062293 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802684 -2.538958 -0.892614 15 6 0 0.487237 -1.411441 0.912905 16 6 0 -3.933904 -0.794986 0.471491 17 6 0 -3.418632 -0.215430 -1.772593 18 6 0 2.653129 -0.967866 1.079330 19 6 0 -5.274814 -0.964057 0.165426 20 6 0 -4.753956 -0.374362 -2.131860 21 6 0 -3.251892 2.459102 1.323210 22 6 0 2.408397 -1.239979 2.402975 23 6 0 -5.662017 -0.746225 -1.150361 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830412 3.583199 -0.386449 26 6 0 5.137017 -0.648845 1.222030 27 6 0 3.977542 -0.103114 -0.828221 28 6 0 6.339013 -0.258793 0.653344 29 6 0 5.174334 0.288114 -1.408397 30 6 0 6.362765 0.213447 -0.667798 31 6 0 7.599860 0.615087 -1.259177 32 1 0 -1.534429 -2.011544 1.065250 33 1 0 -0.322358 1.061075 1.186861 34 1 0 -1.753687 0.384201 1.997451 35 1 0 -0.131599 -2.137455 -1.653285 36 1 0 -1.793619 -2.675182 -1.333741 37 1 0 -0.427009 -3.514967 -0.574572 38 1 0 -0.980847 1.219567 -1.284086 39 1 0 -2.686652 0.069177 -2.520298 40 1 0 -5.989029 -1.252774 0.927822 41 1 0 -5.091587 -0.214696 -3.150120 42 1 0 -3.676773 2.036299 2.222538 43 1 0 3.091388 -1.215985 3.240745 44 1 0 -2.896506 4.326361 -1.168925 45 1 0 5.135842 -1.027294 2.239287 46 1 0 3.051008 -0.047970 -1.389668 47 1 0 7.261723 -0.321957 1.221131 48 1 0 5.196972 0.653292 -2.430213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998508 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330739 8.685754 3.058350 4.814244 7 N 5.872959 4.588788 6.345545 2.789692 1.350728 8 N 7.093368 4.630048 5.844636 4.735676 2.188317 9 N 9.346144 12.809376 15.674216 9.416352 11.074405 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393139 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942035 4.299519 5.631095 19 C 6.550696 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881790 3.502215 5.730207 4.167885 1.341102 22 C 1.712961 6.009098 10.139893 5.042680 5.805708 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618539 11.076302 5.078465 6.592807 25 C 7.018093 5.114135 6.190369 3.988366 2.087228 26 C 4.704354 8.721708 12.391807 6.453440 7.744182 27 C 4.966230 8.020055 10.981303 4.777290 6.647944 28 C 6.078596 9.989122 13.478924 7.367905 8.762618 29 C 6.285158 9.380331 12.188468 5.947645 7.806804 30 C 6.760332 10.287823 13.389302 7.153472 8.793011 31 C 8.185127 11.673836 14.635987 8.377114 10.031852 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290739 6.384074 3.356400 2.058564 35 H 4.398903 4.967609 6.937206 2.528890 5.178811 36 H 4.822859 3.933491 5.459600 3.119503 5.120608 37 H 3.893304 4.644336 7.088920 3.852117 5.911001 38 H 5.147889 4.565159 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968559 2.577659 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775819 3.076401 5.748177 4.832374 2.128835 43 H 2.450048 6.819389 11.102009 6.076142 6.608580 44 H 7.960988 6.115241 6.626647 4.581091 3.128377 45 H 4.437414 8.710373 12.648957 6.960795 8.004197 46 H 4.891120 7.384445 10.043439 3.838314 5.967090 47 H 6.783149 10.857415 14.481919 8.412185 9.682645 48 H 7.108837 9.847574 12.289219 6.102630 8.102264 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692866 12.806746 0.000000 10 C 3.188374 2.945577 4.382086 10.300611 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563359 2.419066 3.596580 10.368412 1.549739 13 C 4.629673 3.311498 4.123608 11.727965 1.531760 14 C 3.005462 5.364707 6.864311 10.069057 2.546435 15 C 1.297128 4.891816 6.461498 8.860875 2.528675 16 C 5.499271 4.148114 4.289136 12.852692 2.570415 17 C 5.439416 3.597751 4.422981 12.081560 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379812 19 C 6.830557 5.038999 4.737023 14.141386 3.860864 20 C 6.781786 4.584297 4.858229 13.431670 3.839634 21 C 6.057995 2.199269 1.323619 12.342004 3.506261 22 C 2.314644 6.420115 7.938146 7.768883 4.752058 23 C 7.359680 5.197160 4.985773 14.380968 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427173 1.323615 1.353480 11.816394 4.038947 26 C 3.734124 7.904367 9.791092 4.832195 6.778502 27 C 2.826802 6.481443 8.616057 4.833160 5.522542 28 C 4.869354 8.763184 10.732003 3.509612 7.872062 29 C 4.210897 7.499270 9.667664 3.510463 6.815538 30 C 5.062682 8.584791 10.678250 2.592191 7.890982 31 C 6.457318 9.717826 11.828614 1.163398 9.206846 32 H 3.327859 4.926119 5.931278 10.929369 2.141607 33 H 2.988715 2.716211 4.209843 9.397901 2.164734 34 H 4.010823 3.298573 3.917844 11.028679 2.202754 35 H 2.762645 5.290666 7.049921 9.266131 2.817750 36 H 4.039087 5.459047 6.746861 11.019573 2.762498 37 H 3.254068 6.374641 7.829187 10.141280 3.496985 38 H 3.749041 1.948287 4.036740 9.602967 1.929582 39 H 5.196859 3.505228 4.760681 11.354460 2.707597 40 H 7.575114 5.862129 5.262878 14.999658 4.724600 41 H 7.517905 5.176186 5.465383 13.819746 4.711254 42 H 6.393848 3.227006 2.153619 12.953697 3.906304 43 H 3.358371 7.254960 8.677312 7.739144 5.765304 44 H 7.140354 2.102550 2.149266 12.004765 4.873281 45 H 4.093170 8.329405 10.067578 5.636275 7.080749 46 H 2.450283 5.710622 7.898976 5.654725 4.728225 47 H 5.836453 9.726258 11.636719 3.489861 8.858518 48 H 4.844865 7.624368 9.842519 3.491385 7.138930 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446224 4.371112 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802084 2.524083 3.400156 5.990751 5.397272 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515813 6.979310 5.317809 3.577567 25 C 5.569847 3.465015 4.005094 6.469056 6.135271 26 C 6.153296 6.670679 8.285592 6.582119 4.722030 27 C 5.198001 5.745986 6.965664 5.365449 4.114058 28 C 7.343014 7.795165 9.378954 7.654604 5.969862 29 C 6.559488 7.017160 8.230604 6.631976 5.499619 30 C 7.520443 7.949050 9.357855 7.679188 6.297676 31 C 8.893680 9.271039 10.651392 8.982489 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219211 3.069579 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904353 40 H 5.163487 5.049770 3.426916 5.645036 6.478226 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966314 2.862692 3.708382 6.236788 5.562466 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419630 4.447749 4.797352 7.182830 6.978976 45 H 6.339491 6.861256 8.568463 6.881862 4.849370 46 H 4.542861 5.128375 6.104231 4.615520 3.705917 47 H 8.284971 8.708886 10.371852 8.626568 6.868453 48 H 7.024471 7.442822 8.469460 6.967822 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432150 4.094499 6.831754 4.141339 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595896 4.086194 7.275295 5.192033 4.733791 26 C 9.103092 9.074952 2.508354 10.470053 10.447740 27 C 8.047293 7.457067 2.478027 9.345302 8.832447 28 C 10.288508 10.054784 3.777564 11.645447 11.437861 29 C 9.363070 8.615408 3.758024 10.640938 9.976634 30 C 10.408473 9.852930 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696008 13.049155 12.424064 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603011 5.447138 5.719568 34 H 2.910735 4.164713 4.700113 4.191951 5.160256 35 H 4.557896 3.809593 4.073062 5.580075 4.970283 36 H 3.372657 2.980543 5.339607 4.158627 3.833323 37 H 4.559699 4.612158 4.325548 5.527744 5.568753 38 H 3.982589 2.870653 4.855551 5.030651 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404110 1.084593 42 H 3.338931 4.593256 7.099267 3.973359 5.092386 43 H 7.563117 8.277381 2.219313 8.917085 9.545818 44 H 5.476802 4.611388 7.992618 5.951921 5.145305 45 H 9.243341 9.483318 2.740966 10.615398 10.832421 46 H 7.267114 6.483125 2.664670 8.519205 7.846964 47 H 11.230663 11.092507 4.655797 12.597285 12.474849 48 H 9.689700 8.684225 4.627762 10.909238 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848517 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229289 7.992570 0.000000 26 C 8.946696 3.031409 11.056983 1.403410 9.163915 27 C 7.966073 3.767666 9.666358 1.403456 7.754503 28 C 9.991052 4.412899 12.145603 2.424965 9.996020 29 C 9.120096 4.950963 10.888662 2.425607 8.716532 30 C 10.072175 5.213360 12.072665 2.799705 9.795350 31 C 11.306177 6.618453 13.332007 4.228497 10.879427 32 H 4.796133 4.234465 4.852520 5.688891 5.923525 33 H 3.248883 3.772374 6.102533 4.616815 3.889312 34 H 2.646589 4.486129 5.144086 5.965880 4.132300 35 H 6.302705 4.869321 5.724856 4.861525 6.450918 36 H 5.962115 5.803429 4.326547 6.374321 6.414019 37 H 6.875393 4.699030 5.950023 5.372810 7.496379 38 H 3.673157 5.579494 5.078934 5.530397 3.132635 39 H 4.561117 7.205000 3.375561 7.307940 4.113676 40 H 4.628852 8.526018 2.163879 9.961499 5.923749 41 H 5.526695 9.388175 2.146381 9.745325 5.212945 42 H 1.080777 6.913454 4.802091 8.234475 3.148975 43 H 7.577626 1.081162 9.804315 2.946047 8.441352 44 H 3.134276 8.478479 5.777502 8.573190 1.081169 45 H 9.129525 2.740618 11.320887 2.164256 9.571433 46 H 7.305592 4.027155 8.744235 2.147713 6.984479 47 H 10.875698 5.078809 13.146370 3.409895 10.940098 48 H 9.419790 5.892397 11.023353 3.410798 8.786366 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.721000 4.889278 6.811795 6.127517 6.989213 34 H 7.010726 6.408502 8.228722 7.720526 8.544561 35 H 6.183989 4.658789 7.121708 5.839203 6.976725 36 H 7.659747 6.338563 8.713618 7.572257 8.678379 37 H 6.511592 5.577199 7.608515 6.821564 7.746664 38 H 6.870214 5.151983 7.714890 6.226501 7.437791 39 H 8.702320 6.877811 9.572993 7.942252 9.238210 40 H 11.146308 10.185182 12.371093 11.508820 12.540439 41 H 11.132319 9.362306 12.046862 10.424757 11.728061 42 H 9.267897 8.513094 10.394507 9.725325 10.605148 43 H 2.929412 4.310479 4.261211 5.311826 5.293571 44 H 9.747145 8.184673 10.470869 9.027915 10.144028 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305283 0.000000 34 H 9.906957 2.580052 1.778741 0.000000 35 H 8.216281 3.061735 4.281754 4.724171 0.000000 36 H 9.953335 2.502549 4.741062 4.523081 1.775829 37 H 9.052992 2.485091 4.904463 4.855810 1.774381 38 H 8.602009 4.033102 2.562090 3.473270 3.482402 39 H 10.377898 4.302694 4.507414 4.623821 3.485575 40 H 13.889916 4.520849 6.126349 4.664966 6.461753 41 H 12.858345 5.800981 6.571343 6.164231 5.526210 42 H 11.887163 4.723768 3.643595 2.545260 6.708985 43 H 6.627853 5.173382 4.588802 5.251774 5.931972 44 H 11.133526 6.856809 4.778918 5.183879 7.047002 45 H 4.583454 6.843948 5.938083 7.036790 6.643080 46 H 4.598774 5.559540 4.387264 5.894442 3.816337 47 H 2.672886 8.958309 7.709231 9.076286 8.137538 48 H 2.673323 8.039364 6.611544 8.245501 6.065110 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973869 6.189569 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736811 2.502193 4.302630 42 H 6.196083 7.014367 4.497942 5.229188 4.223839 43 H 6.849706 5.676362 6.556608 8.259964 9.370429 44 H 7.089791 8.242457 3.651737 4.471450 6.714670 45 H 7.968657 6.712052 7.407862 9.222110 11.204174 46 H 5.511423 4.978057 4.227725 5.849170 9.409813 47 H 9.698673 8.516835 8.751707 10.635857 13.286643 48 H 7.819805 7.242027 6.308702 7.905746 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418922 4.165960 9.274571 0.000000 45 H 11.589061 9.329955 2.284363 10.236999 0.000000 46 H 8.332397 7.915507 4.775627 7.386233 4.298246 47 H 13.104336 11.234540 4.719091 11.424047 2.460389 48 H 10.350174 10.114552 6.331465 8.977008 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212484535 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669611664 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3296. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 3296. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000779 -0.000000925 -0.000001087 2 9 0.000000654 -0.000000952 0.000000827 3 9 -0.000000597 0.000000912 0.000002150 4 8 -0.000000481 0.000000639 0.000000397 5 7 0.000000386 -0.000000255 0.000001940 6 7 0.000000028 0.000000082 -0.000001052 7 7 -0.000000560 -0.000000291 0.000001804 8 7 -0.000000244 -0.000000734 0.000002886 9 7 -0.000000667 0.000000835 -0.000002695 10 6 0.000000023 0.000000076 0.000000551 11 6 0.000000169 -0.000000225 -0.000000546 12 6 0.000000481 -0.000000582 0.000000993 13 6 -0.000000126 0.000000313 0.000000862 14 6 -0.000000396 0.000000466 -0.000001110 15 6 0.000000484 -0.000001011 -0.000001063 16 6 0.000000187 -0.000000223 0.000001172 17 6 -0.000000715 0.000001053 0.000001143 18 6 0.000000346 -0.000000421 -0.000001527 19 6 -0.000000038 -0.000000028 0.000001415 20 6 -0.000000837 0.000001236 0.000001655 21 6 0.000000835 -0.000000624 0.000002915 22 6 0.000001031 -0.000001870 -0.000001679 23 6 -0.000000311 0.000000736 0.000001755 24 6 0.000000164 -0.000000296 -0.000001787 25 6 0.000000643 0.000000869 0.000003738 26 6 0.000000452 -0.000000804 -0.000002297 27 6 -0.000000339 0.000000404 -0.000001530 28 6 0.000000219 -0.000000505 -0.000002445 29 6 -0.000000593 0.000000684 -0.000001789 30 6 -0.000000249 0.000000275 -0.000002263 31 6 -0.000000315 0.000000617 -0.000002591 32 1 0.000000377 -0.000000569 -0.000000502 33 1 0.000000466 -0.000000679 0.000000753 34 1 0.000000751 -0.000001147 0.000000913 35 1 -0.000000646 0.000000925 -0.000001123 36 1 -0.000000541 0.000000749 -0.000000810 37 1 -0.000000259 0.000000318 -0.000001792 38 1 -0.000000435 0.000000749 0.000001117 39 1 -0.000000930 0.000001436 0.000001105 40 1 0.000000365 -0.000000450 0.000001615 41 1 -0.000001181 0.000001828 0.000001852 42 1 0.000000843 -0.000001191 0.000002596 43 1 0.000001267 -0.000001927 -0.000001842 44 1 -0.000000411 0.000000673 0.000003533 45 1 0.000000837 -0.000001378 -0.000002501 46 1 -0.000000498 0.000000734 -0.000001153 47 1 0.000000490 -0.000000816 -0.000002903 48 1 -0.000000905 0.000001293 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003738 RMS 0.000001220 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 0.000000076 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= 2.59D-11 DEPred=-1.48D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 5.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.89675194D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00002 -0.00002 0.00517 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00002 0.00002 -0.00446 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 -0.00000 0.00000 0.00001 0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00432 0.00000 0.00000 0.00001 0.00001 -0.00430 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 -0.00000 0.00000 -0.00002 -0.00002 -0.00237 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00001 -0.00001 0.01806 D27 -3.13184 -0.00000 0.00000 -0.00001 -0.00001 -3.13185 D28 -0.00970 0.00000 0.00000 0.00002 0.00002 -0.00968 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95222 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90205 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88128 -0.00000 0.00000 0.00000 0.00000 1.88128 D64 -1.24756 0.00000 0.00000 0.00001 0.00001 -1.24755 D65 -2.23667 -0.00000 0.00000 0.00000 0.00000 -2.23667 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 -0.00000 0.00000 0.00000 0.00000 -0.15296 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12595 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00003 0.00003 -2.96454 D90 0.17928 0.00000 0.00000 0.00003 0.00003 0.17931 D91 0.19229 0.00000 0.00000 0.00003 0.00003 0.19232 D92 -2.94704 0.00000 0.00000 0.00003 0.00003 -2.94701 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.275656D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641740 2.626068 2 9 0 -3.561108 -1.002403 1.756598 3 9 0 -6.955652 -0.902760 -1.472369 4 8 0 -0.769953 0.268942 -1.209489 5 7 0 -2.130616 1.985609 0.760061 6 7 0 1.554260 -1.071634 0.258288 7 7 0 -1.849551 2.695012 -0.354485 8 7 0 -3.718478 3.485800 0.630257 9 7 0 8.607266 0.942458 -1.740268 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374062 0.792761 1.062282 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802688 -2.538971 -0.892604 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933904 -0.794984 0.471496 17 6 0 -3.418635 -0.215441 -1.772593 18 6 0 2.653126 -0.967867 1.079331 19 6 0 -5.274816 -0.964051 0.165435 20 6 0 -4.753961 -0.374370 -2.131856 21 6 0 -3.251879 2.459111 1.323195 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662021 -0.746225 -1.150352 24 6 0 3.939742 -0.572671 0.493815 25 6 0 -2.830393 3.583203 -0.386466 26 6 0 5.137019 -0.648881 1.222019 27 6 0 3.977532 -0.103069 -0.828204 28 6 0 6.339014 -0.258823 0.653335 29 6 0 5.174323 0.288165 -1.408378 30 6 0 6.362760 0.213461 -0.667792 31 6 0 7.599854 0.615107 -1.259169 32 1 0 -1.534431 -2.011544 1.065257 33 1 0 -0.322352 1.061072 1.186848 34 1 0 -1.753683 0.384206 1.997443 35 1 0 -0.131603 -2.137474 -1.653278 36 1 0 -1.793623 -2.675197 -1.333730 37 1 0 -0.427014 -3.514979 -0.574557 38 1 0 -0.980843 1.219551 -1.284098 39 1 0 -2.686656 0.069161 -2.520301 40 1 0 -5.989028 -1.252762 0.927835 41 1 0 -5.091593 -0.214708 -3.150116 42 1 0 -3.676760 2.036314 2.222526 43 1 0 3.091391 -1.215997 3.240744 44 1 0 -2.896486 4.326361 -1.168945 45 1 0 5.135848 -1.027366 2.239262 46 1 0 3.050993 -0.047897 -1.389641 47 1 0 7.261729 -0.322016 1.221112 48 1 0 5.196955 0.653376 -2.430182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549454 4.266677 6.301179 0.000000 5 N 4.998505 3.459423 6.050405 2.945756 0.000000 6 N 2.562240 5.330734 8.685753 3.058346 4.814231 7 N 5.872957 4.588789 6.345542 2.789691 1.350728 8 N 7.093364 4.630051 5.844638 4.735677 2.188316 9 N 9.346143 12.809367 15.674216 9.416348 11.074381 10 C 3.816988 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594284 2.913394 6.360299 2.408377 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291443 16 C 5.232137 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251127 9.942034 4.299520 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562305 21 C 5.881785 3.502220 5.730209 4.167887 1.341102 22 C 1.712962 6.009097 10.139894 5.042686 5.805712 23 C 7.502191 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618533 11.076302 5.078463 6.592794 25 C 7.018089 5.114142 6.190381 3.988371 2.087227 26 C 4.704354 8.721707 12.391807 6.453445 7.744189 27 C 4.966229 8.020043 10.981301 4.777278 6.647904 28 C 6.078595 9.989120 13.478925 7.367908 8.762619 29 C 6.285156 9.380319 12.188466 5.947634 7.806765 30 C 6.760331 10.287815 13.389301 7.153468 8.792991 31 C 8.185126 11.673828 14.635988 8.377110 10.031830 32 H 2.798065 2.367221 6.087576 3.310515 4.052877 33 H 3.247183 3.882279 7.411393 2.563250 2.075267 34 H 3.287752 2.290737 6.384071 3.356400 2.058563 35 H 4.398903 4.967610 6.937211 2.528889 5.178810 36 H 4.822859 3.933494 5.459606 3.119502 5.120610 37 H 3.893304 4.644337 7.088926 3.852117 5.911001 38 H 5.147888 4.565160 6.343343 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761987 5.375711 42 H 5.775815 3.076405 5.748177 4.832376 2.128835 43 H 2.450049 6.819388 11.102010 6.076150 6.608587 44 H 7.960985 6.115248 6.626659 4.581096 3.128377 45 H 4.437415 8.710375 12.648958 6.960804 8.004221 46 H 4.891118 7.384429 10.043435 3.838291 5.967029 47 H 6.783149 10.857416 14.481921 8.412192 9.682657 48 H 7.108835 9.847559 12.289216 6.102613 8.102209 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692842 12.806715 0.000000 10 C 3.188369 2.945576 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368394 1.549738 13 C 4.629669 3.311497 4.123611 11.727961 1.531760 14 C 3.005467 5.364707 6.864314 10.069067 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499267 4.148113 4.289140 12.852686 2.570415 17 C 5.439414 3.597748 4.422983 12.081559 2.544528 18 C 1.375640 5.978847 7.786794 6.859393 4.379809 19 C 6.830554 5.038998 4.737026 14.141382 3.860864 20 C 6.781786 4.584294 4.858230 13.431670 3.839634 21 C 6.057983 2.199269 1.323620 12.341976 3.506264 22 C 2.314645 6.420120 7.938149 7.768882 4.752061 23 C 7.359679 5.197157 4.985775 14.380967 4.327049 24 C 2.448461 6.701737 8.668226 5.391895 5.480409 25 C 6.427161 1.323615 1.353480 11.816360 4.038952 26 C 3.734121 7.904375 9.791098 4.832196 6.778504 27 C 2.826805 6.481401 8.616011 4.833160 5.522529 28 C 4.869352 8.763186 10.732002 3.509613 7.872062 29 C 4.210900 7.499227 9.667617 3.510463 6.815525 30 C 5.062683 8.584771 10.678225 2.592191 7.890976 31 C 6.457319 9.717804 11.828586 1.163398 9.206840 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988701 2.716212 4.209842 9.397881 2.164734 34 H 4.010813 3.298573 3.917844 11.028663 2.202753 35 H 2.762650 5.290664 7.049923 9.266142 2.817749 36 H 4.039092 5.459047 6.746866 11.019583 2.762499 37 H 3.254077 6.374640 7.829190 10.141294 3.496985 38 H 3.749031 1.948286 4.036742 9.602953 1.929582 39 H 5.196858 3.505224 4.760682 11.354461 2.707596 40 H 7.575111 5.862128 5.262881 14.999653 4.724600 41 H 7.517906 5.176182 5.465384 13.819749 4.711254 42 H 6.393837 3.227006 2.153618 12.953670 3.906305 43 H 3.358371 7.254969 8.677318 7.739140 5.765309 44 H 7.140342 2.102550 2.149265 12.004729 4.873286 45 H 4.093164 8.329431 10.067605 5.636276 7.080755 46 H 2.450289 5.710554 7.898908 5.654725 4.728205 47 H 5.836450 9.726273 11.636732 3.489862 8.858521 48 H 4.844869 7.624306 9.842452 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069650 1.395225 3.834941 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888574 18 C 3.664766 4.395264 5.858882 4.277797 2.217102 19 C 4.446225 4.371110 2.449747 4.857957 5.827530 20 C 4.737414 4.794625 2.440110 4.672666 6.149491 21 C 4.802085 2.524083 3.400159 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073051 5.064664 2.795422 5.185894 6.520192 24 C 4.923491 5.515802 6.979307 5.317813 3.577567 25 C 5.569852 3.465016 4.005103 6.469063 6.135270 26 C 6.153292 6.670684 8.285593 6.582111 4.722028 27 C 5.198004 5.745955 6.965655 5.365469 4.114060 28 C 7.343012 7.795165 9.378954 7.654600 5.969860 29 C 6.559491 7.017130 8.230596 6.631996 5.499621 30 C 7.520443 7.949034 9.357851 7.679196 6.297676 31 C 8.893681 9.271022 10.651388 8.982498 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744122 1.088832 2.862892 4.219209 3.069575 35 H 2.163088 4.183808 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163488 5.049768 3.426916 5.645039 6.478224 41 H 5.619858 5.707831 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708384 6.236791 5.562464 43 H 4.949856 5.359204 7.150854 5.830838 3.498378 44 H 6.419634 4.447750 4.797361 7.182837 6.978976 45 H 6.339484 6.861273 8.568466 6.881842 4.849365 46 H 4.542868 5.128328 6.104218 4.615556 3.705921 47 H 8.284968 8.708894 10.371854 8.626558 6.868450 48 H 7.024476 7.442782 8.469449 6.967851 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094501 6.831744 4.141343 4.714047 22 C 6.644804 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228710 9.083718 25 C 4.595906 4.086205 7.275286 5.192043 4.733802 26 C 9.103091 9.074954 2.508353 10.470053 10.447742 27 C 8.047283 7.457062 2.478027 9.345295 8.832444 28 C 10.288506 10.054786 3.777563 11.645447 11.437864 29 C 9.363062 8.615404 3.758024 10.640932 9.976632 30 C 10.408468 9.852930 4.267242 11.726634 11.228112 31 C 11.747813 11.061668 5.696008 13.049151 12.424064 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603002 5.447137 5.719567 34 H 2.910732 4.164710 4.700106 4.191947 5.160253 35 H 4.557898 3.809597 4.073064 5.580079 4.970288 36 H 3.372662 2.980548 5.339609 4.158632 3.833329 37 H 4.559701 4.612162 4.325551 5.527748 5.568759 38 H 3.982591 2.870655 4.855546 5.030653 4.182786 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414480 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338933 4.593256 7.099258 3.973361 5.092386 43 H 7.563118 8.277385 2.219312 8.917086 9.545822 44 H 5.476811 4.611399 7.992609 5.951931 5.145317 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267101 6.483117 2.664671 8.519196 7.846960 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689689 8.684219 4.627762 10.909229 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711836 8.831851 0.000000 24 C 7.848502 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229300 7.992554 0.000000 26 C 8.946701 3.031410 11.056984 1.403410 9.163919 27 C 7.966031 3.767664 9.666354 1.403456 7.754455 28 C 9.991051 4.412899 12.145603 2.424964 9.996018 29 C 9.120053 4.950961 10.888658 2.425607 8.716482 30 C 10.072152 5.213359 12.072664 2.799705 9.795323 31 C 11.306151 6.618452 13.332006 4.228497 10.879396 32 H 4.796135 4.234464 4.852520 5.688890 5.923530 33 H 3.248881 3.772378 6.102532 4.616801 3.889310 34 H 2.646589 4.486132 5.144083 5.965869 4.132300 35 H 6.302706 4.869320 5.724861 4.861529 6.450925 36 H 5.962121 5.803427 4.326554 6.374325 6.414030 37 H 6.875396 4.699025 5.950028 5.372816 7.496385 38 H 3.673158 5.579498 5.078936 5.530388 3.132639 39 H 4.561118 7.205004 3.375561 7.307940 4.113685 40 H 4.628855 8.526017 2.163880 9.961495 5.923759 41 H 5.526696 9.388178 2.146381 9.745327 5.212956 42 H 1.080777 6.913455 4.802092 8.234461 3.148975 43 H 7.577630 1.081162 9.804317 2.946045 8.441356 44 H 3.134277 8.478482 5.777513 8.573173 1.081169 45 H 9.129549 2.740621 11.320888 2.164256 9.571457 46 H 7.305530 4.027153 8.744229 2.147713 6.984408 47 H 10.875708 5.078809 13.146372 3.409895 10.940108 48 H 9.419730 5.892394 11.023348 3.410798 8.786295 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721006 4.889239 6.811795 6.127480 6.989195 34 H 7.010730 6.408474 8.228721 7.720499 8.544546 35 H 6.183981 4.658813 7.121704 5.839225 6.976734 36 H 7.659740 6.338582 8.713614 7.572276 8.678387 37 H 6.511580 5.577230 7.608509 6.821593 7.746676 38 H 6.870218 5.151955 7.714891 6.226475 7.437779 39 H 8.702323 6.877808 9.572996 7.942249 9.238210 40 H 11.146307 10.185175 12.371091 11.508812 12.540435 41 H 11.132321 9.362305 12.046865 10.424757 11.728063 42 H 9.267901 8.513055 10.394505 9.725285 10.605126 43 H 2.929414 4.310474 4.261211 5.311820 5.293567 44 H 9.747151 8.184624 10.470868 9.027863 10.144000 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305282 0.000000 34 H 9.906941 2.580050 1.778741 0.000000 35 H 8.216291 3.061735 4.281752 4.724169 0.000000 36 H 9.953344 2.502550 4.741062 4.523081 1.775829 37 H 9.053006 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623819 3.485579 40 H 13.889911 4.520848 6.126348 4.664962 6.461756 41 H 12.858347 5.800982 6.571342 6.164228 5.526216 42 H 11.887138 4.723770 3.643595 2.545260 6.708987 43 H 6.627849 5.173381 4.588809 5.251780 5.931969 44 H 11.133494 6.856814 4.778916 5.183879 7.047008 45 H 4.583455 6.843941 5.938106 7.036807 6.643060 46 H 4.598775 5.559546 4.387205 5.894401 3.816380 47 H 2.672886 8.958305 7.709240 9.076293 8.137528 48 H 2.673323 8.039369 6.611496 8.245465 6.065143 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120410 4.662398 2.400290 0.000000 40 H 4.973874 6.189573 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736812 2.502194 4.302630 42 H 6.196088 7.014369 4.497943 5.229188 4.223841 43 H 6.849704 5.676356 6.556614 8.259969 9.370428 44 H 7.089802 8.242464 3.651742 4.471459 6.714680 45 H 7.968638 6.712022 7.407876 9.222114 11.204175 46 H 5.511456 4.978108 4.227679 5.849163 9.409803 47 H 9.698664 8.516819 8.751714 10.635861 13.286642 48 H 7.819833 7.242069 6.308665 7.905742 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577742 0.000000 44 H 5.418934 4.165960 9.274576 0.000000 45 H 11.589063 9.329978 2.284371 10.237024 0.000000 46 H 8.332395 7.915451 4.775621 7.386159 4.298247 47 H 13.104340 11.234549 4.719092 11.424058 2.460390 48 H 10.350174 10.114497 6.331458 8.976933 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485892 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217045378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674172434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3342 2802. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002425 -0.000001312 2 9 0.000000668 -0.000000947 0.000000796 3 9 -0.000000540 0.000000916 0.000002168 4 8 -0.000000416 0.000000750 0.000000526 5 7 0.000000160 -0.000000661 0.000001985 6 7 0.000000258 -0.000000597 -0.000001337 7 7 0.000000767 0.000001029 0.000002847 8 7 0.000001217 0.000000324 0.000004217 9 7 -0.000000614 0.000000834 -0.000002724 10 6 -0.000000092 0.000000039 0.000000347 11 6 -0.000000023 -0.000000101 -0.000000514 12 6 0.000000345 -0.000000581 0.000000978 13 6 -0.000000267 0.000000260 0.000000985 14 6 -0.000000320 0.000000531 -0.000001084 15 6 0.000000127 0.000000222 -0.000000777 16 6 0.000000163 -0.000000216 0.000000910 17 6 -0.000000606 0.000001008 0.000001307 18 6 0.000000444 -0.000001038 -0.000001554 19 6 0.000000218 -0.000000030 0.000001614 20 6 -0.000000738 0.000001272 0.000001584 21 6 0.000000062 -0.000000822 0.000002236 22 6 0.000000737 -0.000000630 -0.000001432 23 6 -0.000000600 0.000000689 0.000001730 24 6 0.000000231 -0.000000446 -0.000001779 25 6 -0.000001312 -0.000000765 0.000002174 26 6 0.000000446 -0.000000747 -0.000002254 27 6 -0.000000327 0.000000362 -0.000001544 28 6 0.000000296 -0.000000488 -0.000002488 29 6 -0.000000530 0.000000736 -0.000001809 30 6 -0.000000285 0.000000235 -0.000002252 31 6 -0.000000412 0.000000611 -0.000002523 32 1 0.000000397 -0.000000625 -0.000000558 33 1 0.000000494 -0.000000666 0.000000734 34 1 0.000000801 -0.000001075 0.000000897 35 1 -0.000000648 0.000000910 -0.000001126 36 1 -0.000000523 0.000000785 -0.000000769 37 1 -0.000000260 0.000000314 -0.000001772 38 1 -0.000000470 0.000000675 0.000001053 39 1 -0.000000961 0.000001441 0.000001072 40 1 0.000000313 -0.000000448 0.000001565 41 1 -0.000001208 0.000001831 0.000001817 42 1 0.000000948 -0.000001219 0.000002498 43 1 0.000001157 -0.000001804 -0.000001828 44 1 -0.000000289 0.000000689 0.000003585 45 1 0.000000849 -0.000001298 -0.000002524 46 1 -0.000000534 0.000000697 -0.000001155 47 1 0.000000470 -0.000000783 -0.000002928 48 1 -0.000000884 0.000001252 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004217 RMS 0.000001237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000824 RMS 0.000000120 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= 4.55D-12 DEPred=-3.28D-11 R=-1.39D-01 Trust test=-1.39D-01 RLast= 8.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-4.82958567D-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= 2.00982436D-03 Quartic linear search produced a step of -0.48504. Iteration 1 RMS(Cart)= 0.00000897 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 -0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 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A58 2.10930 -0.00000 -0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 -0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.670471D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641739 2.626068 2 9 0 -3.561107 -1.002406 1.756598 3 9 0 -6.955653 -0.902764 -1.472367 4 8 0 -0.769954 0.268941 -1.209490 5 7 0 -2.130616 1.985610 0.760058 6 7 0 1.554262 -1.071639 0.258287 7 7 0 -1.849551 2.695011 -0.354489 8 7 0 -3.718473 3.485806 0.630257 9 7 0 8.607268 0.942458 -1.740266 10 6 0 -1.496286 -0.218686 -0.105505 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374063 0.792762 1.062281 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802687 -2.538972 -0.892603 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794987 0.471496 17 6 0 -3.418636 -0.215442 -1.772593 18 6 0 2.653126 -0.967866 1.079332 19 6 0 -5.274815 -0.964055 0.165436 20 6 0 -4.753962 -0.374372 -2.131855 21 6 0 -3.251876 2.459116 1.323194 22 6 0 2.408395 -1.239976 2.402978 23 6 0 -5.662021 -0.746228 -1.150351 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830396 3.583200 -0.386473 26 6 0 5.137022 -0.648897 1.222014 27 6 0 3.977530 -0.103055 -0.828198 28 6 0 6.339016 -0.258839 0.653331 29 6 0 5.174321 0.288179 -1.408372 30 6 0 6.362760 0.213461 -0.667790 31 6 0 7.599855 0.615106 -1.259167 32 1 0 -1.534431 -2.011544 1.065257 33 1 0 -0.322353 1.061073 1.186848 34 1 0 -1.753685 0.384208 1.997442 35 1 0 -0.131602 -2.137475 -1.653277 36 1 0 -1.793623 -2.675198 -1.333729 37 1 0 -0.427014 -3.514980 -0.574555 38 1 0 -0.980845 1.219550 -1.284100 39 1 0 -2.686657 0.069160 -2.520301 40 1 0 -5.989027 -1.252767 0.927836 41 1 0 -5.091595 -0.214710 -3.150115 42 1 0 -3.676756 2.036322 2.222528 43 1 0 3.091388 -1.215974 3.240747 44 1 0 -2.896488 4.326357 -1.168954 45 1 0 5.135852 -1.027396 2.239252 46 1 0 3.050990 -0.047871 -1.389632 47 1 0 7.261733 -0.322045 1.221103 48 1 0 5.196953 0.653403 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998507 3.459427 6.050405 2.945755 0.000000 6 N 2.562240 5.330734 8.685754 3.058349 4.814236 7 N 5.872958 4.588792 6.345543 2.789690 1.350728 8 N 7.093365 4.630061 5.844648 4.735679 2.188316 9 N 9.346143 12.809367 15.674218 9.416349 11.074382 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594285 2.913395 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121672 6.393144 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984760 4.291444 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231270 3.618673 3.615665 2.750860 3.594154 18 C 2.537152 6.251126 9.942034 4.299520 5.631088 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562304 21 C 5.881787 3.502228 5.730215 4.167888 1.341102 22 C 1.712962 6.009093 10.139892 5.042683 5.805705 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076302 5.078464 6.592795 25 C 7.018091 5.114145 6.190378 3.988369 2.087227 26 C 4.704354 8.721708 12.391808 6.453448 7.744197 27 C 4.966228 8.020040 10.981301 4.777276 6.647897 28 C 6.078595 9.989121 13.478927 7.367911 8.762626 29 C 6.285156 9.380317 12.188467 5.947633 7.806758 30 C 6.760330 10.287815 13.389303 7.153470 8.792992 31 C 8.185125 11.673828 14.635989 8.377111 10.031830 32 H 2.798065 2.367219 6.087576 3.310515 4.052878 33 H 3.247183 3.882279 7.411393 2.563250 2.075267 34 H 3.287755 2.290737 6.384069 3.356400 2.058563 35 H 4.398903 4.967608 6.937212 2.528889 5.178810 36 H 4.822859 3.933492 5.459606 3.119501 5.120610 37 H 3.893304 4.644334 7.088926 3.852117 5.911001 38 H 5.147889 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330642 3.839624 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343927 5.199874 2.600570 4.761988 5.375710 42 H 5.775816 3.076416 5.748186 4.832378 2.128835 43 H 2.450050 6.819383 11.102007 6.076145 6.608576 44 H 7.960986 6.115250 6.626657 4.581093 3.128377 45 H 4.437414 8.710377 12.648958 6.960808 8.004235 46 H 4.891117 7.384425 10.043435 3.838285 5.967014 47 H 6.783149 10.857417 14.481923 8.412196 9.682668 48 H 7.108834 9.847556 12.289217 6.102610 8.102198 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602348 10.692842 12.806713 0.000000 10 C 3.188371 2.945577 4.382091 10.300606 0.000000 11 C 2.483039 4.439739 5.824273 10.023412 1.556622 12 C 3.563352 2.419066 3.596581 10.368396 1.549739 13 C 4.629671 3.311497 4.123618 11.727963 1.531760 14 C 3.005465 5.364706 6.864318 10.069068 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528674 16 C 5.499268 4.148115 4.289149 12.852687 2.570415 17 C 5.439417 3.597747 4.422988 12.081562 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830555 5.039000 4.737037 14.141383 3.860864 20 C 6.781788 4.584294 4.858238 13.431673 3.839634 21 C 6.057988 2.199269 1.323619 12.341974 3.506266 22 C 2.314645 6.420114 7.938141 7.768881 4.752058 23 C 7.359680 5.197158 4.985785 14.380969 4.327049 24 C 2.448461 6.701738 8.668225 5.391895 5.480410 25 C 6.427165 1.323615 1.353480 11.816362 4.038951 26 C 3.734120 7.904384 9.791105 4.832196 6.778507 27 C 2.826807 6.481392 8.616001 4.833160 5.522528 28 C 4.869351 8.763194 10.732008 3.509613 7.872065 29 C 4.210901 7.499219 9.667607 3.510463 6.815524 30 C 5.062683 8.584772 10.678223 2.592191 7.890977 31 C 6.457319 9.717804 11.828584 1.163398 9.206841 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988706 2.716212 4.209841 9.397882 2.164735 34 H 4.010818 3.298573 3.917844 11.028665 2.202753 35 H 2.762648 5.290664 7.049927 9.266143 2.817750 36 H 4.039090 5.459047 6.746871 11.019584 2.762498 37 H 3.254073 6.374640 7.829194 10.141295 3.496985 38 H 3.749036 1.948285 4.036743 9.602956 1.929582 39 H 5.196861 3.505222 4.760685 11.354464 2.707596 40 H 7.575111 5.862131 5.262893 14.999654 4.724600 41 H 7.517908 5.176181 5.465390 13.819752 4.711254 42 H 6.393841 3.227006 2.153618 12.953668 3.906309 43 H 3.358371 7.254957 8.677304 7.739137 5.765304 44 H 7.140346 2.102550 2.149265 12.004731 4.873284 45 H 4.093161 8.329446 10.067618 5.636277 7.080759 46 H 2.450293 5.710536 7.898890 5.654725 4.728200 47 H 5.836449 9.726285 11.636742 3.489862 8.858525 48 H 4.844871 7.624293 9.842436 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834940 4.485681 17 C 3.557545 3.637755 1.395858 3.607820 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857956 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802088 2.524083 3.400164 5.990757 5.397271 22 C 3.912928 4.498498 6.152172 4.781139 2.437327 23 C 5.073051 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515803 6.979308 5.317813 3.577567 25 C 5.569851 3.465016 4.005101 6.469061 6.135270 26 C 6.153291 6.670691 8.285595 6.582106 4.722027 27 C 5.198006 5.745950 6.965654 5.365474 4.114060 28 C 7.343011 7.795171 9.378956 7.654596 5.969860 29 C 6.559492 7.017126 8.230596 6.632001 5.499622 30 C 7.520444 7.949036 9.357852 7.679197 6.297676 31 C 8.893682 9.271023 10.651390 8.982499 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744124 1.088832 2.862891 4.219210 3.069577 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740343 3.883477 2.130571 3.605704 4.904356 40 H 5.163487 5.049769 3.426916 5.645037 6.478223 41 H 5.619858 5.707830 3.426486 5.375248 7.004547 42 H 4.966319 2.862693 3.708391 6.236796 5.562466 43 H 4.949856 5.359196 7.150850 5.830842 3.498379 44 H 6.419633 4.447750 4.797359 7.182835 6.978976 45 H 6.339482 6.861285 8.568469 6.881833 4.849363 46 H 4.542871 5.128317 6.104215 4.615566 3.705923 47 H 8.284967 8.708903 10.371857 8.626552 6.868450 48 H 7.024479 7.442774 8.469448 6.967858 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432162 4.094504 6.831744 4.141351 4.714052 22 C 6.644801 7.241502 1.373309 8.007150 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083720 25 C 4.595906 4.086200 7.275286 5.192043 4.733798 26 C 9.103093 9.074956 2.508353 10.470054 10.447744 27 C 8.047282 7.457063 2.478026 9.345294 8.832445 28 C 10.288508 10.054788 3.777563 11.645448 11.437866 29 C 9.363061 8.615405 3.758024 10.640931 9.976633 30 C 10.408469 9.852932 4.267242 11.726635 11.228114 31 C 11.747814 11.061671 5.696007 13.049152 12.424067 32 H 2.755001 3.850922 4.315681 3.987152 4.823612 33 H 4.123103 4.469312 3.603003 5.447137 5.719567 34 H 2.910732 4.164709 4.700108 4.191946 5.160251 35 H 4.557898 3.809598 4.073064 5.580078 4.970290 36 H 3.372660 2.980549 5.339609 4.158631 3.833329 37 H 4.559699 4.612163 4.325551 5.527747 5.568759 38 H 3.982591 2.870654 4.855548 5.030653 4.182785 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338944 4.593262 7.099257 3.973372 5.092393 43 H 7.563114 8.277382 2.219312 8.917082 9.545819 44 H 5.476811 4.611394 7.992609 5.951931 5.145313 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267098 6.483117 2.664671 8.519194 7.846960 47 H 11.230666 11.092514 4.655797 12.597288 12.474855 48 H 9.689687 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847473 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848502 2.536774 9.743063 0.000000 25 C 2.089060 7.647809 5.229298 7.992556 0.000000 26 C 8.946708 3.031411 11.056985 1.403410 9.163930 27 C 7.966023 3.767662 9.666354 1.403456 7.754447 28 C 9.991057 4.412899 12.145605 2.424964 9.996028 29 C 9.120045 4.950959 10.888659 2.425607 8.716475 30 C 10.072151 5.213358 12.072665 2.799705 9.795325 31 C 11.306150 6.618451 13.332008 4.228497 10.879398 32 H 4.796139 4.234465 4.852519 5.688891 5.923529 33 H 3.248880 3.772371 6.102532 4.616803 3.889311 34 H 2.646588 4.486128 5.144081 5.965872 4.132300 35 H 6.302709 4.869322 5.724862 4.861529 6.450922 36 H 5.962125 5.803430 4.326553 6.374324 6.414027 37 H 6.875399 4.699030 5.950028 5.372816 7.496384 38 H 3.673158 5.579495 5.078936 5.530391 3.132637 39 H 4.561120 7.205003 3.375561 7.307942 4.113679 40 H 4.628864 8.526014 2.163880 9.961495 5.923760 41 H 5.526699 9.388177 2.146381 9.745328 5.212951 42 H 1.080777 6.913447 4.802101 8.234461 3.148975 43 H 7.577618 1.081162 9.804314 2.946044 8.441345 44 H 3.134276 8.478475 5.777511 8.573175 1.081169 45 H 9.129563 2.740624 11.320889 2.164255 9.571475 46 H 7.305514 4.027150 8.744228 2.147713 6.984390 47 H 10.875719 5.078811 13.146374 3.409895 10.940123 48 H 9.419717 5.892391 11.023349 3.410798 8.786281 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721014 4.889233 6.811802 6.127476 6.989197 34 H 7.010737 6.408470 8.228728 7.720496 8.544548 35 H 6.183976 4.658818 7.121701 5.839230 6.976735 36 H 7.659735 6.338587 8.713611 7.572280 8.678387 37 H 6.511573 5.577237 7.608503 6.821600 7.746676 38 H 6.870225 5.151952 7.714897 6.226473 7.437781 39 H 8.702326 6.877809 9.572999 7.942251 9.238213 40 H 11.146307 10.185174 12.371092 11.508811 12.540435 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267907 8.513046 10.394510 9.725277 10.605124 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747162 8.184615 10.470878 9.027855 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303207 3.305282 0.000000 34 H 9.906943 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281753 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053006 2.485091 4.904462 4.855810 1.774381 38 H 8.601998 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302695 4.507413 4.623817 3.485581 40 H 13.889912 4.520847 6.126348 4.664962 6.461755 41 H 12.858350 5.800982 6.571342 6.164226 5.526218 42 H 11.887136 4.723775 3.643592 2.545260 6.708991 43 H 6.627847 5.173382 4.588798 5.251773 5.931973 44 H 11.133496 6.856813 4.778918 5.183878 7.047006 45 H 4.583455 6.843938 5.938119 7.036819 6.643052 46 H 4.598775 5.559549 4.387191 5.894393 3.816392 47 H 2.672886 8.958304 7.709251 9.076302 8.137522 48 H 2.673323 8.039372 6.611487 8.245459 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120411 4.662400 2.400289 0.000000 40 H 4.973873 6.189570 6.007238 4.954067 0.000000 41 H 4.497764 6.267664 4.736811 2.502194 4.302630 42 H 6.196094 7.014374 4.497944 5.229192 4.223853 43 H 6.849707 5.676363 6.556607 8.259966 9.370424 44 H 7.089798 8.242461 3.651739 4.471453 6.714681 45 H 7.968630 6.712009 7.407885 9.222117 11.204175 46 H 5.511465 4.978123 4.227669 5.849163 9.409801 47 H 9.698658 8.516810 8.751723 10.635865 13.286644 48 H 7.819841 7.242080 6.308659 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431052 7.577729 0.000000 44 H 5.418928 4.165960 9.274565 0.000000 45 H 11.589064 9.329990 2.284379 10.237042 0.000000 46 H 8.332396 7.915436 4.775616 7.386140 4.298246 47 H 13.104342 11.234558 4.719095 11.424074 2.460390 48 H 10.350176 10.114484 6.331453 8.976918 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214668693 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671795923 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2164. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2746 1891. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000948 -0.000001411 -0.000001176 2 9 0.000000656 -0.000000953 0.000000844 3 9 -0.000000515 0.000000919 0.000002172 4 8 -0.000000442 0.000000667 0.000000511 5 7 0.000000530 -0.000000338 0.000002025 6 7 0.000000066 -0.000000114 -0.000001170 7 7 -0.000000304 0.000000080 0.000002183 8 7 0.000000104 -0.000000446 0.000003257 9 7 -0.000000595 0.000000848 -0.000002735 10 6 0.000000004 0.000000076 0.000000440 11 6 0.000000120 -0.000000245 -0.000000503 12 6 0.000000346 -0.000000595 0.000001024 13 6 -0.000000153 0.000000290 0.000000909 14 6 -0.000000373 0.000000524 -0.000001105 15 6 0.000000317 -0.000000535 -0.000000949 16 6 0.000000134 -0.000000217 0.000001046 17 6 -0.000000670 0.000001024 0.000001186 18 6 0.000000404 -0.000000611 -0.000001536 19 6 0.000000092 -0.000000034 0.000001520 20 6 -0.000000794 0.000001261 0.000001627 21 6 0.000000557 -0.000000732 0.000002657 22 6 0.000000937 -0.000001531 -0.000001621 23 6 -0.000000499 0.000000708 0.000001718 24 6 0.000000179 -0.000000343 -0.000001793 25 6 0.000000180 0.000000467 0.000003206 26 6 0.000000461 -0.000000717 -0.000002258 27 6 -0.000000264 0.000000328 -0.000001599 28 6 0.000000290 -0.000000457 -0.000002580 29 6 -0.000000486 0.000000705 -0.000001750 30 6 -0.000000211 0.000000279 -0.000002292 31 6 -0.000000606 0.000000533 -0.000002427 32 1 0.000000405 -0.000000592 -0.000000538 33 1 0.000000469 -0.000000685 0.000000721 34 1 0.000000814 -0.000001106 0.000000922 35 1 -0.000000643 0.000000915 -0.000001134 36 1 -0.000000535 0.000000766 -0.000000796 37 1 -0.000000265 0.000000322 -0.000001780 38 1 -0.000000465 0.000000710 0.000001074 39 1 -0.000000951 0.000001431 0.000001080 40 1 0.000000332 -0.000000446 0.000001589 41 1 -0.000001188 0.000001827 0.000001837 42 1 0.000000897 -0.000001207 0.000002591 43 1 0.000001227 -0.000001912 -0.000001817 44 1 -0.000000385 0.000000694 0.000003543 45 1 0.000000846 -0.000001333 -0.000002496 46 1 -0.000000520 0.000000726 -0.000001149 47 1 0.000000457 -0.000000806 -0.000002911 48 1 -0.000000908 0.000001267 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003543 RMS 0.000001209 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 0.000000028 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= -1.14D-11 DEPred=-3.67D-11 R= 3.10D-01 Trust test= 3.10D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.05931659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-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 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 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-2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 -0.00000 0.00000 -0.00000 -0.00000 1.88128 D64 -1.24755 0.00000 0.00000 -0.00000 -0.00000 -1.24755 D65 -2.23667 -0.00000 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.077514D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626065 2 9 0 -3.561110 -1.002406 1.756596 3 9 0 -6.955649 -0.902760 -1.472377 4 8 0 -0.769953 0.268952 -1.209483 5 7 0 -2.130620 1.985609 0.760072 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849554 2.695018 -0.354471 8 7 0 -3.718489 3.485793 0.630267 9 7 0 8.607270 0.942444 -1.740274 10 6 0 -1.496285 -0.218681 -0.105502 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374064 0.792762 1.062289 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802685 -2.538963 -0.892610 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794984 0.471493 17 6 0 -3.418632 -0.215435 -1.772593 18 6 0 2.653128 -0.967867 1.079330 19 6 0 -5.274815 -0.964053 0.165429 20 6 0 -4.753957 -0.374365 -2.131859 21 6 0 -3.251888 2.459103 1.323203 22 6 0 2.408397 -1.239985 2.402975 23 6 0 -5.662019 -0.746224 -1.150358 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830403 3.583201 -0.386454 26 6 0 5.137018 -0.648857 1.222026 27 6 0 3.977538 -0.103098 -0.828215 28 6 0 6.339012 -0.258802 0.653341 29 6 0 5.174329 0.288132 -1.408390 30 6 0 6.362762 0.213453 -0.667796 31 6 0 7.599857 0.615095 -1.259174 32 1 0 -1.534430 -2.011544 1.065253 33 1 0 -0.322355 1.061074 1.186856 34 1 0 -1.753685 0.384202 1.997448 35 1 0 -0.131600 -2.137463 -1.653282 36 1 0 -1.793621 -2.675188 -1.333737 37 1 0 -0.427012 -3.514972 -0.574566 38 1 0 -0.980844 1.219561 -1.284090 39 1 0 -2.686652 0.069169 -2.520299 40 1 0 -5.989029 -1.252767 0.927827 41 1 0 -5.091588 -0.214701 -3.150119 42 1 0 -3.676770 2.036301 2.222531 43 1 0 3.091390 -1.215993 3.240744 44 1 0 -2.896496 4.326362 -1.168931 45 1 0 5.135844 -1.027318 2.239278 46 1 0 3.051002 -0.047945 -1.389659 47 1 0 7.261725 -0.321976 1.221124 48 1 0 5.196965 0.653322 -2.430203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998506 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330737 8.685753 3.058348 4.814238 7 N 5.872957 4.588788 6.345545 2.789692 1.350728 8 N 7.093366 4.630045 5.844632 4.735675 2.188317 9 N 9.346144 12.809373 15.674215 9.416350 11.074394 10 C 3.816988 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594285 2.913393 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121675 6.393141 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984759 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251131 9.942034 4.299519 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881788 3.502213 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042683 5.805710 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618537 11.076302 5.078464 6.592801 25 C 7.018091 5.114136 6.190374 3.988368 2.087228 26 C 4.704354 8.721708 12.391806 6.453441 7.744183 27 C 4.966230 8.020051 10.981302 4.777285 6.647928 28 C 6.078596 9.989122 13.478924 7.367905 8.762616 29 C 6.285158 9.380327 12.188466 5.947640 7.806788 30 C 6.760331 10.287820 13.389301 7.153470 8.793002 31 C 8.185127 11.673833 14.635987 8.377112 10.031842 32 H 2.798065 2.367223 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290738 6.384074 3.356400 2.058564 35 H 4.398903 4.967611 6.937208 2.528889 5.178811 36 H 4.822859 3.933494 5.459602 3.119502 5.120609 37 H 3.893304 4.644338 7.088922 3.852117 5.911001 38 H 5.147888 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968558 2.577659 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761987 5.375713 42 H 5.775817 3.076397 5.748172 4.832374 2.128835 43 H 2.450049 6.819390 11.102010 6.076146 6.608584 44 H 7.960986 6.115243 6.626653 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960798 8.004204 46 H 4.891119 7.384440 10.043437 3.838305 5.967068 47 H 6.783149 10.857416 14.481919 8.412187 9.682647 48 H 7.108837 9.847568 12.289217 6.102623 8.102243 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692855 12.806734 0.000000 10 C 3.188372 2.945577 4.382086 10.300608 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368404 1.549739 13 C 4.629671 3.311498 4.123606 11.727963 1.531760 14 C 3.005464 5.364707 6.864310 10.069061 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499269 4.148114 4.289134 12.852689 2.570415 17 C 5.439414 3.597752 4.422979 12.081559 2.544528 18 C 1.375641 5.978850 7.786799 6.859393 4.379810 19 C 6.830556 5.038999 4.737020 14.141384 3.860864 20 C 6.781785 4.584298 4.858226 13.431669 3.839634 21 C 6.057990 2.199269 1.323619 12.341992 3.506261 22 C 2.314644 6.420117 7.938149 7.768883 4.752059 23 C 7.359679 5.197160 4.985770 14.380967 4.327050 24 C 2.448461 6.701743 8.668235 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816378 4.038949 26 C 3.734123 7.904367 9.791093 4.832196 6.778502 27 C 2.826803 6.481426 8.616040 4.833160 5.522537 28 C 4.869353 8.763182 10.732002 3.509612 7.872061 29 C 4.210898 7.499252 9.667646 3.510463 6.815532 30 C 5.062682 8.584782 10.678240 2.592191 7.890979 31 C 6.457318 9.717815 11.828603 1.163398 9.206843 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988709 2.716211 4.209844 9.397892 2.164734 34 H 4.010818 3.298573 3.917845 11.028671 2.202754 35 H 2.762646 5.290666 7.049920 9.266135 2.817750 36 H 4.039089 5.459048 6.746860 11.019576 2.762498 37 H 3.254072 6.374641 7.829186 10.141286 3.496985 38 H 3.749035 1.948287 4.036740 9.602960 1.929582 39 H 5.196857 3.505229 4.760680 11.354459 2.707596 40 H 7.575113 5.862129 5.262875 14.999656 4.724600 41 H 7.517905 5.176186 5.465380 13.819746 4.711254 42 H 6.393843 3.227006 2.153619 12.953687 3.906302 43 H 3.358371 7.254964 8.677317 7.739142 5.765307 44 H 7.140348 2.102550 2.149266 12.004748 4.873283 45 H 4.093168 8.329412 10.067587 5.636276 7.080751 46 H 2.450285 5.710596 7.898950 5.654725 4.728217 47 H 5.836452 9.726261 11.636722 3.489861 8.858518 48 H 4.844867 7.624344 9.842494 3.491385 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827531 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524083 3.400155 5.990750 5.397270 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515807 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670679 8.285592 6.582117 4.722029 27 C 5.198002 5.745974 6.965660 5.365456 4.114058 28 C 7.343013 7.795164 9.378953 7.654603 5.969861 29 C 6.559489 7.017148 8.230601 6.631983 5.499620 30 C 7.520443 7.949042 9.357853 7.679191 6.297676 31 C 8.893680 9.271031 10.651390 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904353 40 H 5.163488 5.049769 3.426916 5.645038 6.478226 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966312 2.862692 3.708379 6.236787 5.562464 43 H 4.949855 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339489 6.861261 8.568463 6.881855 4.849368 46 H 4.542863 5.128357 6.104226 4.615532 3.705918 47 H 8.284970 8.708887 10.371852 8.626565 6.868452 48 H 7.024473 7.442806 8.469455 6.967832 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750251 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432148 4.094498 6.831750 4.141337 4.714044 22 C 6.644805 7.241502 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707783 1.467784 9.228711 9.083718 25 C 4.595900 4.086200 7.275291 5.192037 4.733797 26 C 9.103091 9.074952 2.508354 10.470053 10.447740 27 C 8.047289 7.457064 2.478027 9.345299 8.832445 28 C 10.288507 10.054783 3.777563 11.645447 11.437861 29 C 9.363067 8.615406 3.758024 10.640935 9.976632 30 C 10.408471 9.852929 4.267242 11.726636 11.228111 31 C 11.747816 11.061668 5.696008 13.049153 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719568 34 H 2.910735 4.164713 4.700109 4.191950 5.160256 35 H 4.557898 3.809594 4.073062 5.580077 4.970285 36 H 3.372660 2.980544 5.339608 4.158629 3.833324 37 H 4.559700 4.612158 4.325550 5.527746 5.568754 38 H 3.982590 2.870655 4.855548 5.030652 4.182786 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338926 4.593253 7.099263 3.973354 5.092382 43 H 7.563118 8.277382 2.219313 8.917086 9.545820 44 H 5.476805 4.611394 7.992613 5.951925 5.145312 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267109 6.483122 2.664670 8.519201 7.846962 47 H 11.230663 11.092508 4.655797 12.597285 12.474849 48 H 9.689696 8.684222 4.627762 10.909234 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711831 8.831851 0.000000 24 C 7.848511 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229294 7.992562 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163914 27 C 7.966057 3.767666 9.666356 1.403456 7.754484 28 C 9.991051 4.412899 12.145602 2.424965 9.996016 29 C 9.120080 4.950963 10.888660 2.425607 8.716512 30 C 10.072166 5.213360 12.072664 2.799705 9.795338 31 C 11.306167 6.618453 13.332006 4.228497 10.879413 32 H 4.796133 4.234465 4.852520 5.688891 5.923527 33 H 3.248883 3.772376 6.102532 4.616809 3.889311 34 H 2.646589 4.486130 5.144086 5.965874 4.132301 35 H 6.302704 4.869320 5.724859 4.861526 6.450921 36 H 5.962115 5.803428 4.326550 6.374322 6.414023 37 H 6.875393 4.699028 5.950025 5.372813 7.496382 38 H 3.673157 5.579496 5.078936 5.530392 3.132637 39 H 4.561116 7.205001 3.375561 7.307939 4.113682 40 H 4.628849 8.526018 2.163879 9.961497 5.923752 41 H 5.526693 9.388176 2.146381 9.745325 5.212952 42 H 1.080777 6.913456 4.802087 8.234470 3.148975 43 H 7.577630 1.081162 9.804317 2.946046 8.441354 44 H 3.134277 8.478480 5.777507 8.573182 1.081169 45 H 9.129533 2.740619 11.320887 2.164256 9.571439 46 H 7.305569 4.027154 8.744232 2.147713 6.984452 47 H 10.875701 5.078809 13.146371 3.409895 10.940099 48 H 9.419767 5.892396 11.023351 3.410798 8.786338 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721000 4.889262 6.811793 6.127502 6.989205 34 H 7.010725 6.408490 8.228720 7.720515 8.544554 35 H 6.183986 4.658797 7.121707 5.839210 6.976728 36 H 7.659745 6.338570 8.713617 7.572263 8.678382 37 H 6.511588 5.577210 7.608514 6.821575 7.746669 38 H 6.870214 5.151971 7.714888 6.226490 7.437784 39 H 8.702320 6.877809 9.572992 7.942249 9.238209 40 H 11.146308 10.185179 12.371092 11.508817 12.540437 41 H 11.132319 9.362304 12.046862 10.424756 11.728060 42 H 9.267898 8.513079 10.394506 9.725310 10.605139 43 H 2.929412 4.310478 4.261211 5.311824 5.293569 44 H 9.747144 8.184654 10.470866 9.027894 10.144014 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906949 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724170 0.000000 36 H 9.953338 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602002 4.033101 2.562089 3.473269 3.482402 39 H 10.377897 4.302693 4.507414 4.623821 3.485575 40 H 13.889914 4.520849 6.126349 4.664965 6.461755 41 H 12.858344 5.800981 6.571343 6.164231 5.526212 42 H 11.887154 4.723766 3.643596 2.545260 6.708984 43 H 6.627852 5.173382 4.588806 5.251777 5.931970 44 H 11.133511 6.856811 4.778917 5.183879 7.047005 45 H 4.583454 6.843946 5.938090 7.036795 6.643073 46 H 4.598775 5.559542 4.387242 5.894427 3.816352 47 H 2.672886 8.958308 7.709232 9.076286 8.137534 48 H 2.673323 8.039366 6.611525 8.245487 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400291 0.000000 40 H 4.973872 6.189571 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736812 2.502194 4.302630 42 H 6.196081 7.014365 4.497941 5.229186 4.223834 43 H 6.849705 5.676359 6.556610 8.259966 9.370430 44 H 7.089795 8.242460 3.651739 4.471456 6.714673 45 H 7.968651 6.712042 7.407865 9.222110 11.204175 46 H 5.511434 4.978075 4.227707 5.849166 9.409809 47 H 9.698670 8.516830 8.751707 10.635857 13.286643 48 H 7.819815 7.242042 6.308687 7.905743 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431052 7.577742 0.000000 44 H 5.418929 4.165960 9.274574 0.000000 45 H 11.589061 9.329963 2.284365 10.237005 0.000000 46 H 8.332395 7.915486 4.775625 7.386205 4.298246 47 H 13.104336 11.234543 4.719091 11.424048 2.460389 48 H 10.350173 10.114531 6.331463 8.976979 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215306369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672433363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.00D-15 for 2300. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2300. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001028 -0.000001681 -0.000001224 2 9 0.000000682 -0.000000944 0.000000801 3 9 -0.000000586 0.000000914 0.000002154 4 8 -0.000000433 0.000000697 0.000000439 5 7 0.000000192 -0.000000439 0.000001820 6 7 0.000000156 -0.000000255 -0.000001150 7 7 0.000000167 0.000000443 0.000002388 8 7 0.000000519 -0.000000040 0.000003613 9 7 -0.000000693 0.000000821 -0.000002679 10 6 -0.000000056 0.000000056 0.000000529 11 6 0.000000099 -0.000000098 -0.000000574 12 6 0.000000448 -0.000000608 0.000000943 13 6 -0.000000150 0.000000327 0.000000917 14 6 -0.000000355 0.000000485 -0.000001095 15 6 0.000000298 -0.000000420 -0.000000910 16 6 0.000000188 -0.000000246 0.000001132 17 6 -0.000000697 0.000001037 0.000001171 18 6 0.000000446 -0.000000737 -0.000001538 19 6 -0.000000003 -0.000000022 0.000001422 20 6 -0.000000837 0.000001232 0.000001638 21 6 0.000000484 -0.000000782 0.000002607 22 6 0.000000888 -0.000001226 -0.000001569 23 6 -0.000000364 0.000000727 0.000001771 24 6 0.000000206 -0.000000387 -0.000001797 25 6 -0.000000361 -0.000000172 0.000002896 26 6 0.000000366 -0.000000783 -0.000002313 27 6 -0.000000359 0.000000360 -0.000001431 28 6 0.000000217 -0.000000568 -0.000002333 29 6 -0.000000697 0.000000720 -0.000001863 30 6 -0.000000334 0.000000244 -0.000002219 31 6 -0.000000096 0.000000698 -0.000002701 32 1 0.000000367 -0.000000608 -0.000000502 33 1 0.000000479 -0.000000668 0.000000748 34 1 0.000000746 -0.000001119 0.000000904 35 1 -0.000000656 0.000000913 -0.000001111 36 1 -0.000000539 0.000000757 -0.000000797 37 1 -0.000000254 0.000000303 -0.000001791 38 1 -0.000000463 0.000000726 0.000001088 39 1 -0.000000931 0.000001449 0.000001089 40 1 0.000000361 -0.000000447 0.000001601 41 1 -0.000001181 0.000001830 0.000001844 42 1 0.000000864 -0.000001205 0.000002567 43 1 0.000001207 -0.000001849 -0.000001846 44 1 -0.000000360 0.000000684 0.000003569 45 1 0.000000859 -0.000001364 -0.000002523 46 1 -0.000000505 0.000000754 -0.000001159 47 1 0.000000520 -0.000000827 -0.000002922 48 1 -0.000000880 0.000001321 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003613 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000051 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= 4.55D-13 DEPred=-1.08D-11 R=-4.22D-02 Trust test=-4.22D-02 RLast= 9.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.58498713D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 -0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26058 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99269 -0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00237 0.00000 0.00000 0.00001 0.00001 -0.00236 D25 3.13202 -0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00740 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84477 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 -0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00006 0.00006 -2.96451 D90 0.17929 0.00000 0.00000 0.00006 0.00006 0.17935 D91 0.19230 0.00000 0.00000 0.00006 0.00006 0.19236 D92 -2.94704 0.00000 0.00000 0.00006 0.00006 -2.94697 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.358117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641754 2.626067 2 9 0 -3.561103 -1.002397 1.756603 3 9 0 -6.955657 -0.902764 -1.472355 4 8 0 -0.769955 0.268933 -1.209497 5 7 0 -2.130609 1.985612 0.760047 6 7 0 1.554260 -1.071638 0.258289 7 7 0 -1.849544 2.695008 -0.354504 8 7 0 -3.718464 3.485811 0.630241 9 7 0 8.607263 0.942479 -1.740256 10 6 0 -1.496285 -0.218688 -0.105508 11 6 0 -0.874466 -1.586281 0.302047 12 6 0 -1.374058 0.792764 1.062273 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802690 -2.538978 -0.892599 15 6 0 0.487234 -1.411448 0.912909 16 6 0 -3.933903 -0.794982 0.471501 17 6 0 -3.418640 -0.215449 -1.772591 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964050 0.165445 20 6 0 -4.753967 -0.374379 -2.131850 21 6 0 -3.251868 2.459123 1.323182 22 6 0 2.408396 -1.239989 2.402977 23 6 0 -5.662024 -0.746228 -1.150342 24 6 0 3.939741 -0.572673 0.493818 25 6 0 -2.830388 3.583197 -0.386491 26 6 0 5.137023 -0.648921 1.222008 27 6 0 3.977524 -0.103027 -0.828187 28 6 0 6.339018 -0.258857 0.653327 29 6 0 5.174314 0.288213 -1.408358 30 6 0 6.362757 0.213471 -0.667784 31 6 0 7.599851 0.615123 -1.259159 32 1 0 -1.534433 -2.011543 1.065260 33 1 0 -0.322347 1.061073 1.186837 34 1 0 -1.753679 0.384214 1.997436 35 1 0 -0.131604 -2.137485 -1.653274 36 1 0 -1.793625 -2.675203 -1.333725 37 1 0 -0.427019 -3.514986 -0.574547 38 1 0 -0.980843 1.219542 -1.284110 39 1 0 -2.686662 0.069149 -2.520302 40 1 0 -5.989026 -1.252757 0.927848 41 1 0 -5.091602 -0.214721 -3.150109 42 1 0 -3.676747 2.036334 2.222519 43 1 0 3.091390 -1.215991 3.240745 44 1 0 -2.896480 4.326350 -1.168975 45 1 0 5.135857 -1.027443 2.239238 46 1 0 3.050981 -0.047826 -1.389614 47 1 0 7.261737 -0.322082 1.221092 48 1 0 5.196942 0.653459 -2.430150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998520 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330730 8.685754 3.058349 4.814229 7 N 5.872971 4.588793 6.345545 2.789689 1.350728 8 N 7.093378 4.630061 5.844649 4.735678 2.188316 9 N 9.346142 12.809360 15.674220 9.416347 11.074364 10 C 3.816995 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594297 2.913394 6.360299 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826775 14 C 3.952529 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155500 7.832297 2.984763 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326685 17 C 6.231273 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251122 9.942034 4.299524 5.631086 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139678 4.562305 21 C 5.881800 3.502228 5.730215 4.167887 1.341102 22 C 1.712962 6.009091 10.139892 5.042691 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618527 11.076303 5.078466 6.592788 25 C 7.018104 5.114144 6.190378 3.988366 2.087227 26 C 4.704354 8.721705 12.391809 6.453454 7.744201 27 C 4.966227 8.020032 10.981301 4.777270 6.647871 28 C 6.078595 9.989117 13.478928 7.367915 8.762626 29 C 6.285155 9.380308 12.188467 5.947626 7.806731 30 C 6.760330 10.287808 13.389304 7.153469 8.792978 31 C 8.185125 11.673821 14.635991 8.377110 10.031814 32 H 2.798064 2.367218 6.087573 3.310515 4.052879 33 H 3.247199 3.882278 7.411393 2.563251 2.075267 34 H 3.287766 2.290736 6.384069 3.356400 2.058564 35 H 4.398898 4.967611 6.937217 2.528889 5.178810 36 H 4.822855 3.933496 5.459609 3.119498 5.120609 37 H 3.893294 4.644335 7.088926 3.852117 5.911001 38 H 5.147899 4.565161 6.343344 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330641 3.839625 40 H 6.968552 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375711 42 H 5.775828 3.076417 5.748186 4.832378 2.128835 43 H 2.450050 6.819382 11.102008 6.076153 6.608585 44 H 7.960999 6.115250 6.626657 4.581090 3.128377 45 H 4.437414 8.710378 12.648959 6.960817 8.004251 46 H 4.891116 7.384413 10.043434 3.838272 5.966975 47 H 6.783150 10.857416 14.481925 8.412202 9.682675 48 H 7.108833 9.847544 12.289218 6.102600 8.102160 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692823 12.806691 0.000000 10 C 3.188369 2.945576 4.382091 10.300602 0.000000 11 C 2.483039 4.439739 5.824273 10.023413 1.556622 12 C 3.563345 2.419066 3.596581 10.368382 1.549738 13 C 4.629670 3.311498 4.123617 11.727960 1.531760 14 C 3.005468 5.364705 6.864318 10.069075 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528675 16 C 5.499266 4.148117 4.289150 12.852683 2.570415 17 C 5.439417 3.597749 4.422988 12.081563 2.544528 18 C 1.375640 5.978846 7.786791 6.859393 4.379810 19 C 6.830554 5.039002 4.737038 14.141381 3.860864 20 C 6.781788 4.584296 4.858238 13.431676 3.839634 21 C 6.057981 2.199269 1.323619 12.341954 3.506266 22 C 2.314645 6.420121 7.938148 7.768880 4.752062 23 C 7.359680 5.197160 4.985786 14.380970 4.327050 24 C 2.448461 6.701731 8.668218 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816341 4.038949 26 C 3.734118 7.904389 9.791110 4.832196 6.778509 27 C 2.826808 6.481365 8.615973 4.833160 5.522520 28 C 4.869351 8.763195 10.732008 3.509613 7.872065 29 C 4.210903 7.499190 9.667576 3.510464 6.815516 30 C 5.062683 8.584757 10.678206 2.592191 7.890973 31 C 6.457320 9.717787 11.828564 1.163398 9.206837 32 H 3.327859 4.926119 5.931284 10.929372 2.141607 33 H 2.988697 2.716212 4.209841 9.397865 2.164734 34 H 4.010811 3.298573 3.917844 11.028650 2.202753 35 H 2.762650 5.290663 7.049927 9.266150 2.817750 36 H 4.039092 5.459045 6.746871 11.019590 2.762498 37 H 3.254079 6.374639 7.829194 10.141307 3.496985 38 H 3.749033 1.948283 4.036741 9.602948 1.929583 39 H 5.196862 3.505223 4.760685 11.354467 2.707596 40 H 7.575109 5.862132 5.262894 14.999650 4.724600 41 H 7.517910 5.176183 5.465390 13.819757 4.711254 42 H 6.393835 3.227006 2.153618 12.953648 3.906309 43 H 3.358371 7.254968 8.677314 7.739136 5.765309 44 H 7.140340 2.102550 2.149265 12.004710 4.873283 45 H 4.093159 8.329463 10.067637 5.636277 7.080764 46 H 2.450296 5.710494 7.898847 5.654725 4.728187 47 H 5.836448 9.726293 11.636751 3.489862 8.858528 48 H 4.844873 7.624250 9.842391 3.491386 7.138900 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485679 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395262 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827528 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400164 5.990757 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185896 6.520192 24 C 4.923491 5.515797 6.979307 5.317815 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153290 6.670693 8.285597 6.582102 4.722026 27 C 5.198007 5.745929 6.965650 5.365487 4.114061 28 C 7.343010 7.795170 9.378957 7.654595 5.969859 29 C 6.559494 7.017105 8.230592 6.632013 5.499622 30 C 7.520444 7.949024 9.357850 7.679202 6.297676 31 C 8.893683 9.271011 10.651388 8.982506 7.708060 32 H 1.094942 2.808891 2.635782 2.155654 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862890 4.219210 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740342 3.883477 2.130571 3.605703 4.904357 40 H 5.163486 5.049769 3.426916 5.645040 6.478222 41 H 5.619858 5.707831 3.426486 5.375248 7.004548 42 H 4.966320 2.862694 3.708390 6.236798 5.562465 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419631 4.447749 4.797358 7.182832 6.978975 45 H 6.339478 6.861296 8.568472 6.881822 4.849361 46 H 4.542874 5.128286 6.104208 4.615587 3.705924 47 H 8.284965 8.708907 10.371860 8.626547 6.868449 48 H 7.024481 7.442746 8.469441 6.967877 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750255 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432161 4.094504 6.831742 4.141350 4.714051 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707787 1.467783 9.228708 9.083722 25 C 4.595905 4.086199 7.275285 5.192043 4.733797 26 C 9.103092 9.074960 2.508353 10.470053 10.447747 27 C 8.047276 7.457062 2.478026 9.345290 8.832446 28 C 10.288507 10.054792 3.777563 11.645447 11.437869 29 C 9.363055 8.615405 3.758024 10.640927 9.976634 30 C 10.408465 9.852933 4.267242 11.726633 11.228116 31 C 11.747810 11.061672 5.696008 13.049150 12.424070 32 H 2.754999 3.850920 4.315680 3.987150 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910731 4.164708 4.700104 4.191946 5.160251 35 H 4.557901 3.809602 4.073064 5.580082 4.970294 36 H 3.372664 2.980548 5.339609 4.158635 3.833330 37 H 4.559700 4.612163 4.325552 5.527748 5.568759 38 H 3.982592 2.870656 4.855550 5.030654 4.182787 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338944 4.593262 7.099254 3.973371 5.092393 43 H 7.563114 8.277386 2.219312 8.917081 9.545821 44 H 5.476811 4.611393 7.992609 5.951931 5.145312 45 H 9.243347 9.483328 2.740964 10.615401 10.832428 46 H 7.267090 6.483114 2.664670 8.519188 7.846959 47 H 11.230667 11.092518 4.655797 12.597288 12.474859 48 H 9.689679 8.684218 4.627762 10.909223 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848494 2.536773 9.743063 0.000000 25 C 2.089060 7.647818 5.229297 7.992549 0.000000 26 C 8.946712 3.031412 11.056986 1.403410 9.163936 27 C 7.965997 3.767660 9.666353 1.403456 7.754418 28 C 9.991056 4.412899 12.145606 2.424964 9.996029 29 C 9.120017 4.950957 10.888658 2.425606 8.716444 30 C 10.072135 5.213357 12.072665 2.799705 9.795310 31 C 11.306132 6.618450 13.332008 4.228497 10.879379 32 H 4.796140 4.234464 4.852517 5.688891 5.923529 33 H 3.248880 3.772379 6.102532 4.616795 3.889311 34 H 2.646589 4.486131 5.144081 5.965864 4.132300 35 H 6.302709 4.869319 5.724866 4.861531 6.450921 36 H 5.962125 5.803427 4.326556 6.374326 6.414024 37 H 6.875399 4.699026 5.950028 5.372821 7.496382 38 H 3.673157 5.579502 5.078937 5.530389 3.132634 39 H 4.561119 7.205008 3.375561 7.307946 4.113677 40 H 4.628864 8.526012 2.163880 9.961492 5.923760 41 H 5.526699 9.388180 2.146381 9.745332 5.212950 42 H 1.080777 6.913453 4.802101 8.234453 3.148975 43 H 7.577626 1.081162 9.804315 2.946043 8.441357 44 H 3.134276 8.478484 5.777511 8.573169 1.081169 45 H 9.129579 2.740625 11.320891 2.164255 9.571494 46 H 7.305475 4.027148 8.744226 2.147713 6.984346 47 H 10.875726 5.078812 13.146377 3.409895 10.940133 48 H 9.419677 5.892389 11.023347 3.410798 8.786235 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451764 2.452011 1.428793 32 H 6.810994 6.132637 8.076684 7.510989 8.385687 33 H 5.721018 4.889206 6.811801 6.127449 6.989182 34 H 7.010738 6.408451 8.228725 7.720476 8.544536 35 H 6.183971 4.658832 7.121698 5.839243 6.976740 36 H 7.659731 6.338598 8.713609 7.572291 8.678392 37 H 6.511567 5.577257 7.608502 6.821620 7.746686 38 H 6.870231 5.151937 7.714900 6.226458 7.437775 39 H 8.702331 6.877810 9.573004 7.942252 9.238216 40 H 11.146306 10.185169 12.371090 11.508806 12.540431 41 H 11.132327 9.362310 12.046873 10.424763 11.728070 42 H 9.267910 8.513021 10.394509 9.725250 10.605108 43 H 2.929417 4.310467 4.261212 5.311814 5.293563 44 H 9.747169 8.184587 10.470880 9.027823 10.143986 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303192 3.305284 0.000000 34 H 9.906930 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281750 4.724170 0.000000 36 H 9.953351 2.502550 4.741060 4.523082 1.775829 37 H 9.053018 2.485090 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473268 3.482402 39 H 10.377905 4.302693 4.507414 4.623817 3.485584 40 H 13.889909 4.520845 6.126348 4.664961 6.461759 41 H 12.858355 5.800979 6.571343 6.164226 5.526222 42 H 11.887118 4.723777 3.643593 2.545261 6.708992 43 H 6.627846 5.173382 4.588808 5.251778 5.931969 44 H 11.133477 6.856812 4.778917 5.183878 7.047003 45 H 4.583456 6.843935 5.938134 7.036828 6.643039 46 H 4.598775 5.559552 4.387152 5.894364 3.816417 47 H 2.672886 8.958302 7.709256 9.076304 8.137516 48 H 2.673323 8.039374 6.611452 8.245432 6.065172 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662399 2.400291 0.000000 40 H 4.973877 6.189571 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229191 4.223853 43 H 6.849705 5.676358 6.556616 8.259972 9.370422 44 H 7.089794 8.242459 3.651736 4.471451 6.714682 45 H 7.968620 6.711992 7.407897 9.222122 11.204175 46 H 5.511484 4.978154 4.227642 5.849161 9.409794 47 H 9.698653 8.516803 8.751730 10.635871 13.286643 48 H 7.819858 7.242108 6.308636 7.905742 11.833668 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431056 7.577736 0.000000 44 H 5.418927 4.165960 9.274577 0.000000 45 H 11.589068 9.330005 2.284384 10.237063 0.000000 46 H 8.332398 7.915400 4.775612 7.386095 4.298246 47 H 13.104348 11.234564 4.719096 11.424086 2.460391 48 H 10.350180 10.114447 6.331449 8.976869 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214979177 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672106446 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.00D-15 for 1915. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000929 -0.000001209 -0.000001095 2 9 0.000000650 -0.000000955 0.000000853 3 9 -0.000000497 0.000000919 0.000002167 4 8 -0.000000428 0.000000600 0.000000597 5 7 0.000000578 -0.000000384 0.000002237 6 7 -0.000000035 -0.000000045 -0.000001180 7 7 -0.000000568 -0.000000162 0.000002029 8 7 -0.000000064 -0.000000767 0.000003083 9 7 -0.000000660 0.000000820 -0.000002707 10 6 -0.000000048 0.000000091 0.000000343 11 6 0.000000072 -0.000000230 -0.000000505 12 6 0.000000397 -0.000000630 0.000001061 13 6 -0.000000217 0.000000248 0.000000956 14 6 -0.000000372 0.000000542 -0.000001110 15 6 0.000000459 -0.000000761 -0.000001060 16 6 0.000000166 -0.000000174 0.000000915 17 6 -0.000000594 0.000001007 0.000001271 18 6 0.000000331 -0.000000568 -0.000001526 19 6 0.000000170 -0.000000044 0.000001579 20 6 -0.000000736 0.000001299 0.000001569 21 6 0.000000649 -0.000000566 0.000002629 22 6 0.000000919 -0.000001674 -0.000001605 23 6 -0.000000602 0.000000682 0.000001770 24 6 0.000000188 -0.000000285 -0.000001764 25 6 0.000000398 0.000000948 0.000003404 26 6 0.000000571 -0.000000776 -0.000002272 27 6 -0.000000213 0.000000431 -0.000001668 28 6 0.000000284 -0.000000379 -0.000002706 29 6 -0.000000375 0.000000666 -0.000001731 30 6 -0.000000235 0.000000264 -0.000002268 31 6 -0.000000664 0.000000519 -0.000002387 32 1 0.000000415 -0.000000571 -0.000000538 33 1 0.000000491 -0.000000694 0.000000738 34 1 0.000000822 -0.000001073 0.000000914 35 1 -0.000000648 0.000000908 -0.000001135 36 1 -0.000000525 0.000000763 -0.000000794 37 1 -0.000000261 0.000000316 -0.000001782 38 1 -0.000000496 0.000000717 0.000001060 39 1 -0.000000970 0.000001445 0.000001058 40 1 0.000000316 -0.000000447 0.000001581 41 1 -0.000001195 0.000001834 0.000001813 42 1 0.000000948 -0.000001215 0.000002551 43 1 0.000001222 -0.000001922 -0.000001794 44 1 -0.000000397 0.000000693 0.000003542 45 1 0.000000851 -0.000001326 -0.000002471 46 1 -0.000000536 0.000000696 -0.000001168 47 1 0.000000427 -0.000000796 -0.000002899 48 1 -0.000000915 0.000001244 -0.000001554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001215 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 0.000000068 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= 1.77D-11 DEPred=-2.36D-11 R=-7.52D-01 Trust test=-7.52D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.06765797D-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= 2.00982435D-03 Quartic linear search produced a step of -0.70946. Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A29 2.03453 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 -0.00000 0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 -0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 -0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 0.00000 2.08954 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D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000189 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.507245D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641754 2.626064 2 9 0 -3.561107 -1.002401 1.756599 3 9 0 -6.955652 -0.902760 -1.472368 4 8 0 -0.769954 0.268946 -1.209488 5 7 0 -2.130615 1.985611 0.760064 6 7 0 1.554261 -1.071635 0.258287 7 7 0 -1.849550 2.695015 -0.354481 8 7 0 -3.718481 3.485798 0.630259 9 7 0 8.607268 0.942457 -1.740267 10 6 0 -1.496285 -0.218683 -0.105505 11 6 0 -0.874465 -1.586278 0.302043 12 6 0 -1.374061 0.792763 1.062283 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802687 -2.538967 -0.892608 15 6 0 0.487235 -1.411446 0.912906 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418635 -0.215439 -1.772592 18 6 0 2.653127 -0.967870 1.079331 19 6 0 -5.274815 -0.964050 0.165436 20 6 0 -4.753961 -0.374369 -2.131855 21 6 0 -3.251881 2.459109 1.323196 22 6 0 2.408397 -1.239992 2.402975 23 6 0 -5.662021 -0.746224 -1.150351 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830399 3.583199 -0.386467 26 6 0 5.137019 -0.648873 1.222022 27 6 0 3.977534 -0.103080 -0.828207 28 6 0 6.339013 -0.258815 0.653339 29 6 0 5.174325 0.288155 -1.408381 30 6 0 6.362761 0.213460 -0.667791 31 6 0 7.599855 0.615106 -1.259169 32 1 0 -1.534432 -2.011544 1.065254 33 1 0 -0.322351 1.061074 1.186848 34 1 0 -1.753681 0.384206 1.997444 35 1 0 -0.131602 -2.137469 -1.653281 36 1 0 -1.793623 -2.675192 -1.333735 37 1 0 -0.427015 -3.514976 -0.574562 38 1 0 -0.980844 1.219555 -1.284097 39 1 0 -2.686657 0.069163 -2.520300 40 1 0 -5.989028 -1.252762 0.927836 41 1 0 -5.091594 -0.214707 -3.150115 42 1 0 -3.676761 2.036311 2.222528 43 1 0 3.091391 -1.216001 3.240743 44 1 0 -2.896492 4.326358 -1.168946 45 1 0 5.135847 -1.027349 2.239269 46 1 0 3.050997 -0.047915 -1.389647 47 1 0 7.261727 -0.322001 1.221118 48 1 0 5.196959 0.653359 -2.430188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058349 4.814234 7 N 5.872966 4.588788 6.345545 2.789691 1.350728 8 N 7.093374 4.630048 5.844636 4.735675 2.188316 9 N 9.346144 12.809368 15.674217 9.416349 11.074383 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594292 2.913393 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299522 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881795 3.502216 5.730207 4.167885 1.341102 22 C 1.712962 6.009096 10.139893 5.042688 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618533 11.076302 5.078466 6.592796 25 C 7.018099 5.114137 6.190374 3.988367 2.087227 26 C 4.704354 8.721706 12.391807 6.453446 7.744186 27 C 4.966229 8.020044 10.981302 4.777282 6.647911 28 C 6.078595 9.989119 13.478925 7.367908 8.762616 29 C 6.285157 9.380320 12.188467 5.947637 7.806771 30 C 6.760331 10.287815 13.389302 7.153470 8.792993 31 C 8.185127 11.673828 14.635989 8.377111 10.031831 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247194 3.882279 7.411394 2.563249 2.075267 34 H 3.287760 2.290738 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937212 2.528889 5.178810 36 H 4.822857 3.933496 5.459605 3.119500 5.120609 37 H 3.893298 4.644338 7.088923 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775824 3.076401 5.748175 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076151 6.608588 44 H 7.960995 6.115243 6.626652 4.581091 3.128377 45 H 4.437414 8.710373 12.648957 6.960804 8.004214 46 H 4.891119 7.384431 10.043437 3.838297 5.967042 47 H 6.783149 10.857414 14.481921 8.412192 9.682652 48 H 7.108836 9.847560 12.289218 6.102617 8.102219 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692844 12.806719 0.000000 10 C 3.188370 2.945577 4.382086 10.300606 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563349 2.419066 3.596580 10.368395 1.549739 13 C 4.629670 3.311498 4.123608 11.727962 1.531760 14 C 3.005466 5.364707 6.864312 10.069066 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499268 4.148114 4.289137 12.852687 2.570415 17 C 5.439416 3.597751 4.422981 12.081561 2.544528 18 C 1.375640 5.978850 7.786797 6.859393 4.379810 19 C 6.830555 5.039000 4.737023 14.141383 3.860864 20 C 6.781786 4.584297 4.858229 13.431672 3.839634 21 C 6.057985 2.199269 1.323619 12.341979 3.506262 22 C 2.314644 6.420122 7.938151 7.768882 4.752061 23 C 7.359679 5.197160 4.985773 14.380968 4.327050 24 C 2.448461 6.701739 8.668229 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816366 4.038948 26 C 3.734122 7.904372 9.791096 4.832196 6.778504 27 C 2.826804 6.481409 8.616021 4.833160 5.522532 28 C 4.869353 8.763183 10.732001 3.509613 7.872062 29 C 4.210899 7.499234 9.667625 3.510464 6.815527 30 C 5.062683 8.584773 10.678228 2.592191 7.890977 31 C 6.457319 9.717805 11.828590 1.163398 9.206840 32 H 3.327859 4.926119 5.931278 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397881 2.164734 34 H 4.010813 3.298573 3.917845 11.028662 2.202753 35 H 2.762649 5.290665 7.049921 9.266140 2.817750 36 H 4.039091 5.459047 6.746862 11.019581 2.762498 37 H 3.254075 6.374640 7.829188 10.141294 3.496985 38 H 3.749034 1.948286 4.036740 9.602956 1.929582 39 H 5.196859 3.505228 4.760681 11.354463 2.707596 40 H 7.575111 5.862129 5.262878 14.999654 4.724600 41 H 7.517907 5.176186 5.465383 13.819751 4.711254 42 H 6.393838 3.227006 2.153618 12.953673 3.906304 43 H 3.358371 7.254970 8.677320 7.739141 5.765309 44 H 7.140345 2.102550 2.149266 12.004736 4.873282 45 H 4.093166 8.329424 10.067598 5.636276 7.080754 46 H 2.450287 5.710569 7.898922 5.654725 4.728209 47 H 5.836451 9.726267 11.636727 3.489862 8.858521 48 H 4.844868 7.624317 9.842465 3.491386 7.138916 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737412 4.794627 2.440110 4.672663 6.149491 21 C 4.802084 2.524083 3.400157 5.990752 5.397270 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515803 6.979308 5.317812 3.577567 25 C 5.569848 3.465015 4.005097 6.469058 6.135270 26 C 6.153294 6.670681 8.285593 6.582114 4.722029 27 C 5.198003 5.745960 6.965657 5.365465 4.114059 28 C 7.343012 7.795163 9.378954 7.654602 5.969861 29 C 6.559490 7.017134 8.230598 6.631992 5.499620 30 C 7.520443 7.949035 9.357852 7.679195 6.297676 31 C 8.893681 9.271023 10.651390 8.982497 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966314 2.862693 3.708381 6.236790 5.562464 43 H 4.949856 5.359205 7.150853 5.830838 3.498378 44 H 6.419631 4.447749 4.797355 7.182831 6.978976 45 H 6.339486 6.861268 8.568466 6.881848 4.849367 46 H 4.542865 5.128337 6.104221 4.615547 3.705919 47 H 8.284969 8.708890 10.371854 8.626561 6.868452 48 H 7.024475 7.442788 8.469452 6.967844 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432151 4.094499 6.831747 4.141340 4.714045 22 C 6.644804 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228710 9.083720 25 C 4.595899 4.086198 7.275290 5.192036 4.733795 26 C 9.103091 9.074954 2.508353 10.470052 10.447743 27 C 8.047285 7.457065 2.478026 9.345296 8.832446 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363063 8.615407 3.758024 10.640933 9.976634 30 C 10.408469 9.852931 4.267242 11.726635 11.228113 31 C 11.747814 11.061670 5.696008 13.049152 12.424066 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910734 4.164712 4.700106 4.191949 5.160255 35 H 4.557899 3.809597 4.073063 5.580080 4.970288 36 H 3.372662 2.980545 5.339608 4.158632 3.833325 37 H 4.559701 4.612159 4.325550 5.527747 5.568755 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338930 4.593255 7.099260 3.973358 5.092385 43 H 7.563117 8.277385 2.219313 8.917084 9.545821 44 H 5.476805 4.611392 7.992613 5.951925 5.145310 45 H 9.243342 9.483322 2.740965 10.615398 10.832424 46 H 7.267104 6.483121 2.664670 8.519198 7.846962 47 H 11.230663 11.092511 4.655797 12.597285 12.474852 48 H 9.689691 8.684222 4.627762 10.909231 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711834 8.831850 0.000000 24 C 7.848505 2.536774 9.743063 0.000000 25 C 2.089060 7.647819 5.229293 7.992558 0.000000 26 C 8.946699 3.031410 11.056984 1.403410 9.163919 27 C 7.966040 3.767664 9.666356 1.403456 7.754466 28 C 9.991049 4.412899 12.145604 2.424965 9.996018 29 C 9.120060 4.950961 10.888660 2.425607 8.716492 30 C 10.072154 5.213359 12.072665 2.799705 9.795329 31 C 11.306154 6.618453 13.332007 4.228498 10.879402 32 H 4.796134 4.234464 4.852518 5.688891 5.923527 33 H 3.248883 3.772380 6.102532 4.616803 3.889311 34 H 2.646589 4.486130 5.144085 5.965869 4.132300 35 H 6.302705 4.869319 5.724861 4.861528 6.450920 36 H 5.962118 5.803427 4.326552 6.374324 6.414022 37 H 6.875394 4.699025 5.950026 5.372816 7.496381 38 H 3.673157 5.579501 5.078936 5.530392 3.132635 39 H 4.561117 7.205005 3.375561 7.307942 4.113679 40 H 4.628852 8.526016 2.163879 9.961495 5.923753 41 H 5.526695 9.388178 2.146381 9.745328 5.212950 42 H 1.080777 6.913456 4.802090 8.234463 3.148975 43 H 7.577632 1.081162 9.804316 2.946046 8.441360 44 H 3.134277 8.478485 5.777506 8.573179 1.081169 45 H 9.129543 2.740620 11.320888 2.164256 9.571453 46 H 7.305542 4.027153 8.744231 2.147713 6.984424 47 H 10.875704 5.078810 13.146372 3.409895 10.940106 48 H 9.419741 5.892395 11.023351 3.410798 8.786309 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721002 4.889245 6.811792 6.127484 6.989195 34 H 7.010725 6.408477 8.228717 7.720501 8.544545 35 H 6.183983 4.658807 7.121706 5.839220 6.976733 36 H 7.659742 6.338578 8.713616 7.572271 8.678386 37 H 6.511585 5.577223 7.608513 6.821588 7.746675 38 H 6.870219 5.151962 7.714891 6.226481 7.437782 39 H 8.702324 6.877811 9.572997 7.942251 9.238212 40 H 11.146306 10.185176 12.371090 11.508813 12.540435 41 H 11.132322 9.362308 12.046866 10.424759 11.728065 42 H 9.267898 8.513062 10.394503 9.725291 10.605128 43 H 2.929413 4.310476 4.261211 5.311822 5.293568 44 H 9.747150 8.184636 10.470869 9.027874 10.144006 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305284 0.000000 34 H 9.906941 2.580052 1.778741 0.000000 35 H 8.216290 3.061734 4.281751 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523082 1.775829 37 H 9.053005 2.485091 4.904462 4.855809 1.774381 38 H 8.601999 4.033102 2.562089 3.473269 3.482402 39 H 10.377901 4.302692 4.507414 4.623820 3.485578 40 H 13.889912 4.520848 6.126349 4.664965 6.461758 41 H 12.858349 5.800979 6.571343 6.164230 5.526215 42 H 11.887141 4.723769 3.643596 2.545261 6.708986 43 H 6.627851 5.173381 4.588811 5.251778 5.931969 44 H 11.133501 6.856810 4.778917 5.183879 7.047003 45 H 4.583455 6.843943 5.938099 7.036800 6.643066 46 H 4.598775 5.559544 4.387215 5.894408 3.816369 47 H 2.672886 8.958307 7.709235 9.076287 8.137531 48 H 2.673324 8.039368 6.611502 8.245469 6.065135 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736813 2.502194 4.302630 42 H 6.196086 7.014368 4.497941 5.229187 4.223838 43 H 6.849704 5.676356 6.556616 8.259970 9.370426 44 H 7.089793 8.242458 3.651738 4.471454 6.714674 45 H 7.968644 6.712031 7.407874 9.222114 11.204173 46 H 5.511447 4.978096 4.227690 5.849167 9.409805 47 H 9.698667 8.516825 8.751713 10.635862 13.286642 48 H 7.819827 7.242061 6.308673 7.905745 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431054 7.577742 0.000000 44 H 5.418927 4.165960 9.274580 0.000000 45 H 11.589063 9.329971 2.284369 10.237020 0.000000 46 H 8.332398 7.915462 4.775622 7.386176 4.298246 47 H 13.104341 11.234545 4.719092 11.424057 2.460390 48 H 10.350177 10.114506 6.331460 8.976948 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214970391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672097481 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1853. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 2329 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1853. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1600 1398. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000999 -0.000001460 -0.000001203 2 9 0.000000659 -0.000000949 0.000000800 3 9 -0.000000572 0.000000914 0.000002153 4 8 -0.000000434 0.000000664 0.000000486 5 7 0.000000338 -0.000000434 0.000001931 6 7 0.000000087 -0.000000189 -0.000001201 7 7 -0.000000162 0.000000147 0.000002257 8 7 0.000000258 -0.000000339 0.000003340 9 7 -0.000000595 0.000000852 -0.000002730 10 6 -0.000000066 0.000000070 0.000000470 11 6 0.000000106 -0.000000153 -0.000000543 12 6 0.000000451 -0.000000589 0.000000997 13 6 -0.000000189 0.000000286 0.000000918 14 6 -0.000000370 0.000000492 -0.000001092 15 6 0.000000293 -0.000000581 -0.000000925 16 6 0.000000218 -0.000000215 0.000001073 17 6 -0.000000639 0.000001027 0.000001228 18 6 0.000000451 -0.000000664 -0.000001448 19 6 0.000000055 -0.000000033 0.000001490 20 6 -0.000000794 0.000001261 0.000001598 21 6 0.000000614 -0.000000683 0.000002642 22 6 0.000000872 -0.000001409 -0.000001600 23 6 -0.000000442 0.000000714 0.000001772 24 6 0.000000175 -0.000000331 -0.000001800 25 6 -0.000000034 0.000000322 0.000003157 26 6 0.000000534 -0.000000812 -0.000002318 27 6 -0.000000254 0.000000467 -0.000001562 28 6 0.000000262 -0.000000408 -0.000002694 29 6 -0.000000373 0.000000691 -0.000001706 30 6 -0.000000159 0.000000291 -0.000002301 31 6 -0.000000757 0.000000484 -0.000002373 32 1 0.000000386 -0.000000582 -0.000000519 33 1 0.000000483 -0.000000684 0.000000758 34 1 0.000000766 -0.000001105 0.000000900 35 1 -0.000000646 0.000000915 -0.000001129 36 1 -0.000000534 0.000000759 -0.000000801 37 1 -0.000000258 0.000000310 -0.000001791 38 1 -0.000000471 0.000000729 0.000001074 39 1 -0.000000953 0.000001445 0.000001077 40 1 0.000000341 -0.000000448 0.000001597 41 1 -0.000001188 0.000001831 0.000001834 42 1 0.000000881 -0.000001220 0.000002572 43 1 0.000001217 -0.000001875 -0.000001835 44 1 -0.000000377 0.000000688 0.000003558 45 1 0.000000844 -0.000001363 -0.000002483 46 1 -0.000000533 0.000000718 -0.000001171 47 1 0.000000430 -0.000000817 -0.000002910 48 1 -0.000000921 0.000001266 -0.000001549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000296 RMS 0.000000028 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= -3.59D-11 DEPred=-2.51D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-8.48941188D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 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0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00003 0.00003 -2.96452 D90 0.17930 0.00000 0.00000 0.00003 0.00003 0.17933 D91 0.19231 0.00000 0.00000 0.00003 0.00003 0.19234 D92 -2.94702 0.00000 0.00000 0.00003 0.00003 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.935208D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641749 2.626067 2 9 0 -3.561106 -1.002398 1.756601 3 9 0 -6.955654 -0.902762 -1.472363 4 8 0 -0.769954 0.268938 -1.209492 5 7 0 -2.130612 1.985611 0.760056 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849547 2.695011 -0.354493 8 7 0 -3.718473 3.485804 0.630249 9 7 0 8.607264 0.942467 -1.740262 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374059 0.792763 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892602 15 6 0 0.487235 -1.411446 0.912908 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274815 -0.964050 0.165439 20 6 0 -4.753963 -0.374375 -2.131853 21 6 0 -3.251874 2.459116 1.323189 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830393 3.583199 -0.386478 26 6 0 5.137021 -0.648900 1.222014 27 6 0 3.977528 -0.103050 -0.828196 28 6 0 6.339016 -0.258839 0.653331 29 6 0 5.174319 0.288187 -1.408368 30 6 0 6.362758 0.213466 -0.667788 31 6 0 7.599852 0.615114 -1.259165 32 1 0 -1.534432 -2.011543 1.065258 33 1 0 -0.322349 1.061073 1.186843 34 1 0 -1.753680 0.384210 1.997441 35 1 0 -0.131603 -2.137478 -1.653276 36 1 0 -1.793624 -2.675199 -1.333728 37 1 0 -0.427017 -3.514981 -0.574553 38 1 0 -0.980844 1.219548 -1.284104 39 1 0 -2.686658 0.069154 -2.520301 40 1 0 -5.989028 -1.252759 0.927841 41 1 0 -5.091597 -0.214715 -3.150113 42 1 0 -3.676755 2.036322 2.222523 43 1 0 3.091390 -1.215993 3.240745 44 1 0 -2.896485 4.326355 -1.168960 45 1 0 5.135853 -1.027402 2.239251 46 1 0 3.050988 -0.047864 -1.389629 47 1 0 7.261733 -0.322047 1.221102 48 1 0 5.196949 0.653415 -2.430167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814231 7 N 5.872965 4.588790 6.345544 2.789691 1.350728 8 N 7.093373 4.630053 5.844642 4.735677 2.188316 9 N 9.346143 12.809364 15.674217 9.416347 11.074373 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813932 12 C 3.594292 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251125 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881794 3.502221 5.730211 4.167886 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076302 5.078465 6.592791 25 C 7.018099 5.114140 6.190377 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453449 7.744195 27 C 4.966228 8.020038 10.981301 4.777274 6.647889 28 C 6.078595 9.989119 13.478926 7.367911 8.762622 29 C 6.285156 9.380314 12.188466 5.947630 7.806749 30 C 6.760330 10.287812 13.389302 7.153468 8.792985 31 C 8.185125 11.673824 14.635988 8.377109 10.031822 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287760 2.290737 6.384071 3.356400 2.058563 35 H 4.398900 4.967611 6.937213 2.528889 5.178810 36 H 4.822857 3.933496 5.459607 3.119500 5.120609 37 H 3.893298 4.644337 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775823 3.076407 5.748180 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960994 6.115246 6.626656 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960810 8.004235 46 H 4.891117 7.384422 10.043435 3.838282 5.967005 47 H 6.783150 10.857416 14.481923 8.412197 9.682665 48 H 7.108834 9.847552 12.289216 6.102606 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692833 12.806705 0.000000 10 C 3.188369 2.945577 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368388 1.549739 13 C 4.629670 3.311498 4.123612 11.727960 1.531760 14 C 3.005467 5.364706 6.864315 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289142 12.852685 2.570415 17 C 5.439416 3.597750 4.422985 12.081560 2.544528 18 C 1.375640 5.978847 7.786794 6.859392 4.379809 19 C 6.830554 5.039000 4.737029 14.141381 3.860864 20 C 6.781787 4.584296 4.858233 13.431672 3.839634 21 C 6.057983 2.199269 1.323619 12.341966 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985779 14.380968 4.327049 24 C 2.448461 6.701735 8.668223 5.391894 5.480409 25 C 6.427161 1.323615 1.353480 11.816353 4.038950 26 C 3.734120 7.904382 9.791105 4.832196 6.778506 27 C 2.826806 6.481385 8.615995 4.833159 5.522525 28 C 4.869351 8.763190 10.732006 3.509612 7.872064 29 C 4.210901 7.499210 9.667598 3.510463 6.815521 30 C 5.062683 8.584765 10.678217 2.592191 7.890975 31 C 6.457319 9.717796 11.828576 1.163398 9.206838 32 H 3.327859 4.926119 5.931281 10.929370 2.141607 33 H 2.988700 2.716212 4.209842 9.397873 2.164734 34 H 4.010812 3.298573 3.917844 11.028656 2.202753 35 H 2.762649 5.290664 7.049924 9.266145 2.817750 36 H 4.039091 5.459046 6.746866 11.019586 2.762498 37 H 3.254077 6.374640 7.829191 10.141300 3.496985 38 H 3.749033 1.948285 4.036741 9.602951 1.929583 39 H 5.196860 3.505226 4.760683 11.354463 2.707596 40 H 7.575110 5.862130 5.262885 14.999651 4.724600 41 H 7.517907 5.176184 5.465387 13.819752 4.711254 42 H 6.393836 3.227006 2.153618 12.953660 3.906306 43 H 3.358371 7.254968 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004722 4.873283 45 H 4.093162 8.329447 10.067621 5.636276 7.080760 46 H 2.450292 5.710527 7.898880 5.654725 4.728197 47 H 5.836449 9.726282 11.636741 3.489861 8.858525 48 H 4.844871 7.624280 9.842425 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670688 8.285595 6.582107 4.722027 27 C 5.198005 5.745943 6.965653 5.365477 4.114060 28 C 7.343011 7.795167 9.378955 7.654598 5.969860 29 C 6.559492 7.017118 8.230594 6.632004 5.499622 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271016 10.651388 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707832 3.426486 5.375246 7.004546 42 H 4.966316 2.862693 3.708385 6.236793 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797357 7.182833 6.978975 45 H 6.339482 6.861284 8.568469 6.881833 4.849363 46 H 4.542870 5.128308 6.104213 4.615570 3.705923 47 H 8.284967 8.708900 10.371857 8.626553 6.868450 48 H 7.024479 7.442765 8.469445 6.967862 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094502 6.831744 4.141345 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083720 25 C 4.595903 4.086201 7.275287 5.192040 4.733798 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047280 7.457062 2.478026 9.345293 8.832444 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363058 8.615404 3.758024 10.640929 9.976633 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747811 11.061669 5.696007 13.049150 12.424066 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164710 4.700105 4.191948 5.160253 35 H 4.557900 3.809598 4.073064 5.580080 4.970290 36 H 3.372663 2.980546 5.339609 4.158633 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338936 4.593258 7.099257 3.973364 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611394 7.992610 5.951929 5.145313 45 H 9.243346 9.483325 2.740965 10.615400 10.832426 46 H 7.267096 6.483115 2.664671 8.519192 7.846959 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689684 8.684218 4.627762 10.909226 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229297 7.992553 0.000000 26 C 8.946707 3.031411 11.056985 1.403410 9.163929 27 C 7.966016 3.767662 9.666353 1.403456 7.754439 28 C 9.991054 4.412899 12.145605 2.424964 9.996024 29 C 9.120037 4.950959 10.888658 2.425607 8.716465 30 C 10.072144 5.213358 12.072664 2.799705 9.795318 31 C 11.306142 6.618451 13.332006 4.228497 10.879389 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248881 3.772378 6.102532 4.616798 3.889311 34 H 2.646589 4.486130 5.144083 5.965867 4.132300 35 H 6.302707 4.869319 5.724863 4.861530 6.450922 36 H 5.962121 5.803427 4.326554 6.374325 6.414025 37 H 6.875397 4.699026 5.950027 5.372818 7.496382 38 H 3.673157 5.579501 5.078936 5.530390 3.132636 39 H 4.561119 7.205005 3.375561 7.307942 4.113681 40 H 4.628857 8.526014 2.163880 9.961494 5.923757 41 H 5.526697 9.388178 2.146381 9.745329 5.212952 42 H 1.080777 6.913454 4.802095 8.234458 3.148975 43 H 7.577628 1.081162 9.804316 2.946044 8.441357 44 H 3.134277 8.478484 5.777510 8.573173 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571476 46 H 7.305505 4.027150 8.744227 2.147713 6.984380 47 H 10.875717 5.078811 13.146374 3.409895 10.940121 48 H 9.419706 5.892392 11.023348 3.410798 8.786268 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721011 4.889224 6.811797 6.127466 6.989189 34 H 7.010733 6.408463 8.228722 7.720488 8.544541 35 H 6.183976 4.658821 7.121701 5.839233 6.976737 36 H 7.659736 6.338589 8.713612 7.572282 8.678389 37 H 6.511574 5.577242 7.608506 6.821606 7.746680 38 H 6.870225 5.151948 7.714896 6.226468 7.437778 39 H 8.702326 6.877809 9.572999 7.942250 9.238212 40 H 11.146307 10.185172 12.371091 11.508809 12.540433 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267906 8.513040 10.394507 9.725269 10.605118 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747161 8.184608 10.470875 9.027846 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303198 3.305283 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623819 3.485580 40 H 13.889910 4.520847 6.126348 4.664963 6.461758 41 H 12.858350 5.800980 6.571343 6.164228 5.526217 42 H 11.887129 4.723772 3.643594 2.545260 6.708989 43 H 6.627848 5.173382 4.588808 5.251777 5.931969 44 H 11.133488 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843939 5.938119 7.036816 6.643051 46 H 4.598774 5.559549 4.387180 5.894384 3.816397 47 H 2.672886 8.958304 7.709248 9.076298 8.137522 48 H 2.673323 8.039372 6.611475 8.245449 6.065156 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662397 2.400290 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736812 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229189 4.223844 43 H 6.849704 5.676357 6.556615 8.259970 9.370425 44 H 7.089796 8.242460 3.651738 4.471455 6.714678 45 H 7.968630 6.712009 7.407886 9.222117 11.204175 46 H 5.511468 4.978129 4.227663 5.849162 9.409799 47 H 9.698659 8.516812 8.751722 10.635865 13.286643 48 H 7.819844 7.242087 6.308652 7.905741 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577738 0.000000 44 H 5.418930 4.165960 9.274577 0.000000 45 H 11.589065 9.329991 2.284378 10.237044 0.000000 46 H 8.332396 7.915427 4.775617 7.386130 4.298246 47 H 13.104343 11.234557 4.719095 11.424073 2.460390 48 H 10.350176 10.114474 6.331454 8.976905 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216321944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673449056 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3307. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 3366 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000978 -0.000001607 -0.000001146 2 9 0.000000671 -0.000000957 0.000000855 3 9 -0.000000495 0.000000922 0.000002175 4 8 -0.000000436 0.000000676 0.000000516 5 7 0.000000405 -0.000000410 0.000001962 6 7 0.000000054 -0.000000227 -0.000001139 7 7 -0.000000099 0.000000297 0.000002279 8 7 0.000000334 -0.000000301 0.000003467 9 7 -0.000000652 0.000000829 -0.000002707 10 6 0.000000013 0.000000088 0.000000384 11 6 0.000000094 -0.000000202 -0.000000514 12 6 0.000000399 -0.000000598 0.000001026 13 6 -0.000000155 0.000000279 0.000000962 14 6 -0.000000353 0.000000521 -0.000001091 15 6 0.000000436 -0.000000423 -0.000001014 16 6 0.000000102 -0.000000224 0.000001021 17 6 -0.000000689 0.000001027 0.000001159 18 6 0.000000349 -0.000000701 -0.000001641 19 6 0.000000100 -0.000000029 0.000001499 20 6 -0.000000797 0.000001259 0.000001631 21 6 0.000000447 -0.000000718 0.000002633 22 6 0.000000896 -0.000001328 -0.000001558 23 6 -0.000000507 0.000000704 0.000001739 24 6 0.000000189 -0.000000351 -0.000001777 25 6 -0.000000080 0.000000202 0.000002995 26 6 0.000000461 -0.000000777 -0.000002255 27 6 -0.000000323 0.000000383 -0.000001574 28 6 0.000000263 -0.000000489 -0.000002474 29 6 -0.000000585 0.000000700 -0.000001805 30 6 -0.000000250 0.000000261 -0.000002266 31 6 -0.000000361 0.000000614 -0.000002545 32 1 0.000000378 -0.000000594 -0.000000530 33 1 0.000000472 -0.000000682 0.000000735 34 1 0.000000788 -0.000001104 0.000000925 35 1 -0.000000650 0.000000915 -0.000001125 36 1 -0.000000538 0.000000766 -0.000000794 37 1 -0.000000264 0.000000322 -0.000001783 38 1 -0.000000475 0.000000695 0.000001085 39 1 -0.000000948 0.000001442 0.000001078 40 1 0.000000338 -0.000000446 0.000001584 41 1 -0.000001185 0.000001831 0.000001838 42 1 0.000000904 -0.000001218 0.000002563 43 1 0.000001229 -0.000001882 -0.000001794 44 1 -0.000000370 0.000000689 0.000003562 45 1 0.000000846 -0.000001331 -0.000002501 46 1 -0.000000509 0.000000707 -0.000001147 47 1 0.000000476 -0.000000797 -0.000002901 48 1 -0.000000900 0.000001265 -0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000024 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= 1.59D-11 DEPred=-3.94D-12 R=-4.04D+00 Trust test=-4.04D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.13067691D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 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A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00000 -0.00000 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 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0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90204 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00000 -0.00000 1.88129 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24755 D65 -2.23666 -0.00000 0.00000 -0.00000 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-0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00003 -0.00003 -2.96455 D90 0.17933 -0.00000 0.00000 -0.00003 -0.00003 0.17930 D91 0.19234 -0.00000 0.00000 -0.00003 -0.00003 0.19231 D92 -2.94699 -0.00000 0.00000 -0.00003 -0.00003 -2.94702 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 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=-5.406869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641748 2.626065 2 9 0 -3.561109 -1.002403 1.756597 3 9 0 -6.955650 -0.902761 -1.472374 4 8 0 -0.769953 0.268949 -1.209485 5 7 0 -2.130618 1.985610 0.760069 6 7 0 1.554262 -1.071636 0.258286 7 7 0 -1.849553 2.695017 -0.354476 8 7 0 -3.718485 3.485796 0.630264 9 7 0 8.607269 0.942449 -1.740271 10 6 0 -1.496285 -0.218682 -0.105503 11 6 0 -0.874464 -1.586277 0.302044 12 6 0 -1.374062 0.792762 1.062287 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802687 -2.538965 -0.892608 15 6 0 0.487236 -1.411444 0.912906 16 6 0 -3.933904 -0.794983 0.471494 17 6 0 -3.418633 -0.215437 -1.772593 18 6 0 2.653127 -0.967868 1.079330 19 6 0 -5.274815 -0.964052 0.165432 20 6 0 -4.753958 -0.374368 -2.131857 21 6 0 -3.251884 2.459106 1.323200 22 6 0 2.408397 -1.239985 2.402975 23 6 0 -5.662019 -0.746224 -1.150355 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830402 3.583199 -0.386461 26 6 0 5.137018 -0.648867 1.222023 27 6 0 3.977536 -0.103087 -0.828211 28 6 0 6.339013 -0.258811 0.653339 29 6 0 5.174327 0.288145 -1.408385 30 6 0 6.362762 0.213456 -0.667794 31 6 0 7.599856 0.615100 -1.259172 32 1 0 -1.534431 -2.011544 1.065254 33 1 0 -0.322353 1.061074 1.186853 34 1 0 -1.753683 0.384205 1.997447 35 1 0 -0.131601 -2.137466 -1.653281 36 1 0 -1.793622 -2.675190 -1.333736 37 1 0 -0.427014 -3.514974 -0.574564 38 1 0 -0.980845 1.219558 -1.284094 39 1 0 -2.686654 0.069166 -2.520300 40 1 0 -5.989029 -1.252764 0.927831 41 1 0 -5.091590 -0.214705 -3.150118 42 1 0 -3.676765 2.036307 2.222531 43 1 0 3.091390 -1.215991 3.240744 44 1 0 -2.896496 4.326359 -1.168939 45 1 0 5.135846 -1.027338 2.239272 46 1 0 3.050999 -0.047926 -1.389652 47 1 0 7.261727 -0.321993 1.221119 48 1 0 5.196961 0.653344 -2.430194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998510 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330736 8.685753 3.058348 4.814237 7 N 5.872961 4.588787 6.345544 2.789692 1.350728 8 N 7.093370 4.630046 5.844635 4.735676 2.188317 9 N 9.346144 12.809370 15.674215 9.416349 11.074389 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594288 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251129 9.942034 4.299520 5.631090 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881791 3.502214 5.730207 4.167885 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618535 11.076302 5.078464 6.592798 25 C 7.018095 5.114135 6.190373 3.988367 2.087228 26 C 4.704354 8.721707 12.391807 6.453443 7.744186 27 C 4.966229 8.020048 10.981301 4.777282 6.647919 28 C 6.078595 9.989121 13.478924 7.367906 8.762618 29 C 6.285157 9.380324 12.188466 5.947638 7.806779 30 C 6.760331 10.287818 13.389301 7.153469 8.792998 31 C 8.185126 11.673831 14.635987 8.377111 10.031837 32 H 2.798065 2.367223 6.087575 3.310515 4.052877 33 H 3.247189 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384074 3.356400 2.058564 35 H 4.398902 4.967611 6.937209 2.528889 5.178811 36 H 4.822858 3.933495 5.459603 3.119501 5.120609 37 H 3.893302 4.644338 7.088922 3.852117 5.911001 38 H 5.147891 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839629 40 H 6.968557 2.577659 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775820 3.076399 5.748176 4.832374 2.128835 43 H 2.450049 6.819388 11.102009 6.076146 6.608583 44 H 7.960990 6.115241 6.626650 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960800 8.004211 46 H 4.891119 7.384435 10.043436 3.838299 5.967053 47 H 6.783149 10.857415 14.481920 8.412189 9.682651 48 H 7.108836 9.847564 12.289217 6.102619 8.102230 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692850 12.806727 0.000000 10 C 3.188371 2.945577 4.382086 10.300607 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368400 1.549739 13 C 4.629671 3.311498 4.123608 11.727962 1.531760 14 C 3.005465 5.364707 6.864311 10.069064 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499269 4.148113 4.289135 12.852688 2.570415 17 C 5.439415 3.597751 4.422981 12.081559 2.544528 18 C 1.375641 5.978850 7.786798 6.859393 4.379810 19 C 6.830555 5.038999 4.737022 14.141383 3.860864 20 C 6.781785 4.584297 4.858229 13.431670 3.839634 21 C 6.057989 2.199269 1.323619 12.341986 3.506262 22 C 2.314645 6.420118 7.938148 7.768882 4.752059 23 C 7.359679 5.197159 4.985773 14.380967 4.327050 24 C 2.448461 6.701742 8.668232 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816374 4.038948 26 C 3.734122 7.904371 9.791096 4.832196 6.778503 27 C 2.826803 6.481417 8.616030 4.833160 5.522534 28 C 4.869353 8.763184 10.732003 3.509612 7.872062 29 C 4.210899 7.499243 9.667635 3.510463 6.815530 30 C 5.062683 8.584778 10.678235 2.592191 7.890978 31 C 6.457319 9.717811 11.828597 1.163398 9.206841 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988707 2.716211 4.209843 9.397887 2.164734 34 H 4.010817 3.298573 3.917844 11.028667 2.202754 35 H 2.762647 5.290666 7.049921 9.266137 2.817750 36 H 4.039089 5.459047 6.746861 11.019579 2.762498 37 H 3.254073 6.374640 7.829187 10.141290 3.496985 38 H 3.749036 1.948287 4.036740 9.602959 1.929582 39 H 5.196858 3.505228 4.760682 11.354460 2.707596 40 H 7.575112 5.862128 5.262877 14.999655 4.724600 41 H 7.517905 5.176186 5.465383 13.819747 4.711254 42 H 6.393841 3.227006 2.153619 12.953680 3.906303 43 H 3.358371 7.254964 8.677315 7.739141 5.765306 44 H 7.140348 2.102550 2.149266 12.004744 4.873282 45 H 4.093166 8.329421 10.067595 5.636276 7.080753 46 H 2.450286 5.710581 7.898934 5.654725 4.728212 47 H 5.836452 9.726266 11.636727 3.489861 8.858520 48 H 4.844868 7.624329 9.842478 3.491386 7.138919 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637757 1.395858 3.607815 4.888574 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802084 2.524083 3.400156 5.990751 5.397270 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515805 6.979308 5.317811 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135270 26 C 6.153294 6.670681 8.285593 6.582115 4.722029 27 C 5.198002 5.745966 6.965658 5.365461 4.114059 28 C 7.343013 7.795164 9.378953 7.654602 5.969861 29 C 6.559489 7.017141 8.230599 6.631988 5.499620 30 C 7.520443 7.949039 9.357852 7.679193 6.297676 31 C 8.893681 9.271027 10.651389 8.982495 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069577 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904354 40 H 5.163488 5.049769 3.426916 5.645038 6.478225 41 H 5.619856 5.707833 3.426486 5.375242 7.004545 42 H 4.966313 2.862692 3.708381 6.236789 5.562464 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797354 7.182832 6.978976 45 H 6.339487 6.861266 8.568465 6.881850 4.849367 46 H 4.542865 5.128346 6.104223 4.615541 3.705919 47 H 8.284969 8.708890 10.371853 8.626562 6.868452 48 H 7.024474 7.442796 8.469453 6.967839 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432150 4.094499 6.831748 4.141339 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083718 25 C 4.595898 4.086198 7.275291 5.192035 4.733795 26 C 9.103091 9.074953 2.508354 10.470053 10.447741 27 C 8.047287 7.457063 2.478026 9.345297 8.832445 28 C 10.288507 10.054784 3.777563 11.645447 11.437862 29 C 9.363065 8.615405 3.758024 10.640934 9.976632 30 C 10.408470 9.852929 4.267242 11.726635 11.228111 31 C 11.747815 11.061668 5.696008 13.049152 12.424064 32 H 2.755003 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910735 4.164713 4.700108 4.191950 5.160256 35 H 4.557898 3.809595 4.073063 5.580078 4.970286 36 H 3.372660 2.980543 5.339608 4.158630 3.833324 37 H 4.559700 4.612158 4.325550 5.527746 5.568754 38 H 3.982590 2.870654 4.855549 5.030651 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338929 4.593256 7.099261 3.973358 5.092386 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476803 4.611392 7.992614 5.951923 5.145309 45 H 9.243343 9.483320 2.740966 10.615398 10.832422 46 H 7.267106 6.483120 2.664670 8.519199 7.846961 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689693 8.684221 4.627762 10.909232 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848508 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229292 7.992561 0.000000 26 C 8.946699 3.031410 11.056983 1.403410 9.163918 27 C 7.966048 3.767665 9.666355 1.403456 7.754474 28 C 9.991051 4.412899 12.145603 2.424964 9.996020 29 C 9.120069 4.950962 10.888659 2.425607 8.716502 30 C 10.072160 5.213359 12.072664 2.799705 9.795335 31 C 11.306161 6.618452 13.332006 4.228497 10.879408 32 H 4.796133 4.234465 4.852519 5.688891 5.923526 33 H 3.248883 3.772376 6.102533 4.616806 3.889311 34 H 2.646589 4.486129 5.144086 5.965872 4.132300 35 H 6.302705 4.869320 5.724859 4.861527 6.450920 36 H 5.962116 5.803428 4.326550 6.374323 6.414021 37 H 6.875394 4.699028 5.950025 5.372814 7.496380 38 H 3.673157 5.579497 5.078935 5.530392 3.132636 39 H 4.561118 7.205002 3.375561 7.307940 4.113680 40 H 4.628851 8.526017 2.163879 9.961496 5.923751 41 H 5.526695 9.388176 2.146381 9.745326 5.212950 42 H 1.080777 6.913454 4.802091 8.234466 3.148975 43 H 7.577628 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478481 5.777505 8.573181 1.081169 45 H 9.129540 2.740620 11.320887 2.164256 9.571449 46 H 7.305554 4.027153 8.744231 2.147713 6.984436 47 H 10.875704 5.078809 13.146371 3.409895 10.940105 48 H 9.419753 5.892395 11.023350 3.410798 8.786323 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510985 8.385686 33 H 5.721003 4.889253 6.811794 6.127493 6.989201 34 H 7.010726 6.408483 8.228719 7.720508 8.544550 35 H 6.183984 4.658803 7.121706 5.839216 6.976731 36 H 7.659743 6.338574 8.713616 7.572268 8.678384 37 H 6.511586 5.577218 7.608513 6.821583 7.746672 38 H 6.870217 5.151966 7.714891 6.226485 7.437783 39 H 8.702321 6.877809 9.572994 7.942249 9.238209 40 H 11.146307 10.185178 12.371092 11.508815 12.540436 41 H 11.132320 9.362305 12.046863 10.424756 11.728062 42 H 9.267899 8.513069 10.394505 9.725299 10.605133 43 H 2.929413 4.310476 4.261211 5.311823 5.293568 44 H 9.747150 8.184644 10.470870 9.027884 10.144012 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303212 3.305283 0.000000 34 H 9.906945 2.580052 1.778741 0.000000 35 H 8.216287 3.061735 4.281752 4.724171 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053001 2.485091 4.904463 4.855809 1.774381 38 H 8.602001 4.033101 2.562090 3.473269 3.482402 39 H 10.377898 4.302693 4.507414 4.623821 3.485576 40 H 13.889913 4.520849 6.126349 4.664966 6.461756 41 H 12.858346 5.800980 6.571343 6.164231 5.526212 42 H 11.887147 4.723768 3.643596 2.545260 6.708985 43 H 6.627851 5.173382 4.588805 5.251775 5.931970 44 H 11.133508 6.856810 4.778918 5.183879 7.047004 45 H 4.583455 6.843944 5.938096 7.036799 6.643068 46 H 4.598775 5.559543 4.387227 5.894416 3.816362 47 H 2.672886 8.958307 7.709235 9.076288 8.137532 48 H 2.673323 8.039367 6.611513 8.245477 6.065129 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662394 2.400290 0.000000 40 H 4.973873 6.189571 6.007236 4.954067 0.000000 41 H 4.497758 6.267657 4.736811 2.502194 4.302630 42 H 6.196084 7.014367 4.497942 5.229188 4.223837 43 H 6.849705 5.676360 6.556611 8.259966 9.370428 44 H 7.089793 8.242459 3.651738 4.471454 6.714671 45 H 7.968646 6.712035 7.407871 9.222112 11.204175 46 H 5.511442 4.978088 4.227697 5.849165 9.409807 47 H 9.698668 8.516827 8.751712 10.635859 13.286643 48 H 7.819822 7.242053 6.308679 7.905743 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431052 7.577738 0.000000 44 H 5.418927 4.165960 9.274574 0.000000 45 H 11.589061 9.329969 2.284368 10.237016 0.000000 46 H 8.332395 7.915472 4.775623 7.386189 4.298246 47 H 13.104337 11.234545 4.719092 11.424055 2.460389 48 H 10.350174 10.114517 6.331460 8.976963 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215456830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672583838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3297 555. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001019 -0.000001336 -0.000001274 2 9 0.000000649 -0.000000940 0.000000760 3 9 -0.000000638 0.000000907 0.000002139 4 8 -0.000000459 0.000000689 0.000000412 5 7 0.000000300 -0.000000382 0.000001852 6 7 0.000000155 -0.000000098 -0.000001244 7 7 -0.000000145 0.000000081 0.000002242 8 7 0.000000191 -0.000000296 0.000003281 9 7 -0.000000642 0.000000840 -0.000002704 10 6 -0.000000085 0.000000051 0.000000580 11 6 0.000000131 -0.000000155 -0.000000579 12 6 0.000000442 -0.000000562 0.000000979 13 6 -0.000000184 0.000000301 0.000000859 14 6 -0.000000393 0.000000466 -0.000001090 15 6 0.000000115 -0.000000719 -0.000000805 16 6 0.000000280 -0.000000223 0.000001154 17 6 -0.000000643 0.000001038 0.000001242 18 6 0.000000585 -0.000000603 -0.000001267 19 6 -0.000000004 -0.000000033 0.000001464 20 6 -0.000000816 0.000001246 0.000001610 21 6 0.000000705 -0.000000739 0.000002688 22 6 0.000000904 -0.000001502 -0.000001665 23 6 -0.000000350 0.000000731 0.000001763 24 6 0.000000158 -0.000000352 -0.000001812 25 6 0.000000012 0.000000287 0.000003252 26 6 0.000000418 -0.000000785 -0.000002315 27 6 -0.000000304 0.000000385 -0.000001478 28 6 0.000000228 -0.000000508 -0.000002466 29 6 -0.000000566 0.000000710 -0.000001796 30 6 -0.000000275 0.000000261 -0.000002249 31 6 -0.000000353 0.000000612 -0.000002577 32 1 0.000000394 -0.000000581 -0.000000516 33 1 0.000000472 -0.000000672 0.000000754 34 1 0.000000761 -0.000001122 0.000000883 35 1 -0.000000639 0.000000925 -0.000001137 36 1 -0.000000531 0.000000756 -0.000000803 37 1 -0.000000253 0.000000305 -0.000001793 38 1 -0.000000438 0.000000750 0.000001081 39 1 -0.000000946 0.000001437 0.000001091 40 1 0.000000350 -0.000000450 0.000001611 41 1 -0.000001190 0.000001830 0.000001838 42 1 0.000000846 -0.000001203 0.000002587 43 1 0.000001202 -0.000001888 -0.000001901 44 1 -0.000000383 0.000000687 0.000003551 45 1 0.000000850 -0.000001369 -0.000002513 46 1 -0.000000524 0.000000745 -0.000001179 47 1 0.000000490 -0.000000818 -0.000002915 48 1 -0.000000896 0.000001297 -0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003551 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000036 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -7.73D-12 DEPred=-5.41D-12 R= 1.43D+00 Trust test= 1.43D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-2.41934385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. 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 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 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0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 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 0.000027 0.000004 NO Predicted change in Energy=-9.909337D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626067 2 9 0 -3.561104 -1.002396 1.756603 3 9 0 -6.955656 -0.902762 -1.472357 4 8 0 -0.769955 0.268934 -1.209496 5 7 0 -2.130609 1.985611 0.760050 6 7 0 1.554259 -1.071637 0.258289 7 7 0 -1.849544 2.695009 -0.354500 8 7 0 -3.718467 3.485808 0.630243 9 7 0 8.607262 0.942477 -1.740258 10 6 0 -1.496285 -0.218688 -0.105508 11 6 0 -0.874466 -1.586281 0.302047 12 6 0 -1.374057 0.792763 1.062275 13 6 0 -2.971539 -0.418625 -0.465977 14 6 0 -0.802690 -2.538977 -0.892600 15 6 0 0.487234 -1.411448 0.912908 16 6 0 -3.933903 -0.794981 0.471501 17 6 0 -3.418639 -0.215448 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964048 0.165443 20 6 0 -4.753965 -0.374378 -2.131851 21 6 0 -3.251869 2.459120 1.323184 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662024 -0.746227 -1.150343 24 6 0 3.939741 -0.572672 0.493818 25 6 0 -2.830387 3.583199 -0.386485 26 6 0 5.137022 -0.648910 1.222011 27 6 0 3.977525 -0.103037 -0.828190 28 6 0 6.339016 -0.258847 0.653329 29 6 0 5.174316 0.288202 -1.408362 30 6 0 6.362757 0.213470 -0.667785 31 6 0 7.599850 0.615121 -1.259161 32 1 0 -1.534433 -2.011543 1.065259 33 1 0 -0.322347 1.061072 1.186838 34 1 0 -1.753678 0.384213 1.997438 35 1 0 -0.131604 -2.137483 -1.653275 36 1 0 -1.793625 -2.675202 -1.333727 37 1 0 -0.427019 -3.514985 -0.574550 38 1 0 -0.980843 1.219544 -1.284108 39 1 0 -2.686661 0.069149 -2.520302 40 1 0 -5.989027 -1.252755 0.927846 41 1 0 -5.091600 -0.214719 -3.150111 42 1 0 -3.676749 2.036329 2.222519 43 1 0 3.091391 -1.215999 3.240744 44 1 0 -2.896480 4.326354 -1.168968 45 1 0 5.135855 -1.027423 2.239244 46 1 0 3.050984 -0.047844 -1.389621 47 1 0 7.261735 -0.322063 1.221098 48 1 0 5.196944 0.653440 -2.430157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998517 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330730 8.685754 3.058348 4.814227 7 N 5.872969 4.588791 6.345545 2.789690 1.350727 8 N 7.093376 4.630056 5.844644 4.735677 2.188316 9 N 9.346143 12.809360 15.674218 9.416346 11.074365 10 C 3.816994 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813932 12 C 3.594295 2.913394 6.360300 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393146 2.825926 4.996651 15 C 1.749683 4.155501 7.832296 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251123 9.942034 4.299523 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881797 3.502223 5.730213 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042691 5.805713 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618528 11.076302 5.078465 6.592787 25 C 7.018102 5.114142 6.190380 3.988368 2.087227 26 C 4.704354 8.721705 12.391809 6.453452 7.744196 27 C 4.966227 8.020033 10.981301 4.777271 6.647877 28 C 6.078595 9.989117 13.478927 7.367913 8.762621 29 C 6.285155 9.380310 12.188466 5.947627 7.806737 30 C 6.760330 10.287809 13.389303 7.153468 8.792978 31 C 8.185125 11.673821 14.635989 8.377109 10.031814 32 H 2.798064 2.367220 6.087573 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290736 6.384070 3.356400 2.058563 35 H 4.398899 4.967612 6.937216 2.528889 5.178810 36 H 4.822856 3.933497 5.459609 3.119499 5.120610 37 H 3.893296 4.644337 7.088926 3.852117 5.911001 38 H 5.147898 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839627 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775825 3.076410 5.748182 4.832377 2.128835 43 H 2.450050 6.819384 11.102008 6.076154 6.608588 44 H 7.960997 6.115248 6.626659 4.581092 3.128377 45 H 4.437415 8.710377 12.648959 6.960814 8.004242 46 H 4.891117 7.384416 10.043434 3.838276 5.966986 47 H 6.783150 10.857415 14.481924 8.412199 9.682667 48 H 7.108834 9.847546 12.289217 6.102602 8.102169 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692824 12.806693 0.000000 10 C 3.188368 2.945576 4.382089 10.300601 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563344 2.419066 3.596581 10.368382 1.549739 13 C 4.629669 3.311498 4.123614 11.727959 1.531760 14 C 3.005469 5.364706 6.864316 10.069074 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528675 16 C 5.499265 4.148115 4.289145 12.852683 2.570415 17 C 5.439416 3.597750 4.422986 12.081561 2.544528 18 C 1.375641 5.978846 7.786791 6.859392 4.379809 19 C 6.830553 5.039001 4.737032 14.141380 3.860864 20 C 6.781787 4.584296 4.858235 13.431674 3.839634 21 C 6.057979 2.199269 1.323620 12.341956 3.506264 22 C 2.314645 6.420123 7.938150 7.768881 4.752062 23 C 7.359679 5.197160 4.985782 14.380968 4.327050 24 C 2.448461 6.701731 8.668218 5.391895 5.480408 25 C 6.427157 1.323615 1.353480 11.816342 4.038950 26 C 3.734119 7.904384 9.791106 4.832196 6.778507 27 C 2.826807 6.481372 8.615981 4.833160 5.522521 28 C 4.869351 8.763190 10.732005 3.509613 7.872064 29 C 4.210902 7.499197 9.667583 3.510463 6.815518 30 C 5.062683 8.584758 10.678208 2.592191 7.890973 31 C 6.457319 9.717788 11.828566 1.163398 9.206836 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988695 2.716212 4.209842 9.397865 2.164734 34 H 4.010809 3.298573 3.917844 11.028650 2.202753 35 H 2.762651 5.290663 7.049925 9.266148 2.817750 36 H 4.039093 5.459046 6.746868 11.019589 2.762498 37 H 3.254080 6.374639 7.829192 10.141305 3.496985 38 H 3.749032 1.948284 4.036741 9.602947 1.929583 39 H 5.196861 3.505225 4.760684 11.354464 2.707596 40 H 7.575109 5.862131 5.262888 14.999650 4.724600 41 H 7.517908 5.176185 5.465388 13.819755 4.711254 42 H 6.393833 3.227006 2.153618 12.953650 3.906307 43 H 3.358371 7.254971 8.677318 7.739137 5.765310 44 H 7.140339 2.102550 2.149265 12.004710 4.873284 45 H 4.093161 8.329454 10.067628 5.636277 7.080762 46 H 2.450294 5.710507 7.898860 5.654725 4.728190 47 H 5.836449 9.726286 11.636744 3.489862 8.858526 48 H 4.844872 7.624261 9.842404 3.491385 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827528 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397269 22 C 3.912929 4.498504 6.152174 4.781136 2.437328 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515796 6.979307 5.317815 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153291 6.670689 8.285596 6.582105 4.722027 27 C 5.198006 5.745933 6.965651 5.365483 4.114061 28 C 7.343011 7.795166 9.378956 7.654597 5.969860 29 C 6.559493 7.017109 8.230592 6.632009 5.499622 30 C 7.520444 7.949024 9.357850 7.679201 6.297676 31 C 8.893682 9.271010 10.651387 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645041 6.478222 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562464 43 H 4.949856 5.359205 7.150854 5.830838 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339480 6.861289 8.568471 6.881828 4.849362 46 H 4.542872 5.128294 6.104210 4.615579 3.705923 47 H 8.284966 8.708901 10.371858 8.626550 6.868450 48 H 7.024480 7.442752 8.469442 6.967870 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432158 4.094503 6.831741 4.141347 4.714050 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083721 25 C 4.595905 4.086202 7.275285 5.192043 4.733800 26 C 9.103092 9.074958 2.508353 10.470053 10.447746 27 C 8.047277 7.457062 2.478026 9.345291 8.832445 28 C 10.288506 10.054790 3.777563 11.645447 11.437867 29 C 9.363056 8.615404 3.758024 10.640927 9.976633 30 C 10.408465 9.852932 4.267242 11.726632 11.228115 31 C 11.747810 11.061670 5.696007 13.049149 12.424068 32 H 2.755000 3.850920 4.315681 3.987151 4.823609 33 H 4.123103 4.469312 3.602999 5.447137 5.719568 34 H 2.910732 4.164710 4.700103 4.191947 5.160252 35 H 4.557901 3.809600 4.073064 5.580082 4.970292 36 H 3.372664 2.980547 5.339609 4.158635 3.833329 37 H 4.559701 4.612162 4.325552 5.527748 5.568758 38 H 3.982591 2.870656 4.855549 5.030653 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338938 4.593259 7.099254 3.973366 5.092390 43 H 7.563115 8.277386 2.219312 8.917083 9.545822 44 H 5.476810 4.611396 7.992608 5.951931 5.145315 45 H 9.243346 9.483327 2.740964 10.615400 10.832427 46 H 7.267092 6.483114 2.664671 8.519189 7.846959 47 H 11.230665 11.092516 4.655797 12.597287 12.474857 48 H 9.689680 8.684217 4.627762 10.909224 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711840 8.831850 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647819 5.229299 7.992548 0.000000 26 C 8.946708 3.031411 11.056985 1.403410 9.163930 27 C 7.966003 3.767661 9.666353 1.403456 7.754425 28 C 9.991052 4.412899 12.145605 2.424964 9.996023 29 C 9.120023 4.950959 10.888658 2.425607 8.716450 30 C 10.072136 5.213358 12.072664 2.799705 9.795310 31 C 11.306133 6.618451 13.332007 4.228497 10.879380 32 H 4.796138 4.234464 4.852517 5.688891 5.923529 33 H 3.248881 3.772380 6.102532 4.616794 3.889311 34 H 2.646589 4.486131 5.144082 5.965863 4.132300 35 H 6.302708 4.869319 5.724865 4.861531 6.450922 36 H 5.962123 5.803427 4.326555 6.374326 6.414026 37 H 6.875398 4.699024 5.950028 5.372821 7.496383 38 H 3.673157 5.579503 5.078937 5.530389 3.132636 39 H 4.561119 7.205008 3.375561 7.307944 4.113682 40 H 4.628860 8.526013 2.163880 9.961492 5.923759 41 H 5.526698 9.388180 2.146381 9.745330 5.212954 42 H 1.080777 6.913454 4.802097 8.234453 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478486 5.777513 8.573169 1.081169 45 H 9.129570 2.740624 11.320890 2.164255 9.571483 46 H 7.305486 4.027149 8.744226 2.147713 6.984359 47 H 10.875719 5.078811 13.146375 3.409895 10.940124 48 H 9.419687 5.892391 11.023347 3.410798 8.786247 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132636 8.076685 7.510988 8.385686 33 H 5.721012 4.889211 6.811796 6.127454 6.989182 34 H 7.010733 6.408454 8.228721 7.720479 8.544535 35 H 6.183974 4.658827 7.121700 5.839239 6.976739 36 H 7.659734 6.338594 8.713611 7.572287 8.678391 37 H 6.511572 5.577251 7.608505 6.821614 7.746685 38 H 6.870227 5.151941 7.714897 6.226461 7.437775 39 H 8.702329 6.877809 9.573001 7.942250 9.238214 40 H 11.146306 10.185169 12.371090 11.508807 12.540431 41 H 11.132326 9.362308 12.046870 10.424761 11.728068 42 H 9.267906 8.513027 10.394505 9.725256 10.605110 43 H 2.929417 4.310470 4.261212 5.311816 5.293564 44 H 9.747163 8.184594 10.470875 9.027830 10.143986 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303191 3.305284 0.000000 34 H 9.906929 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473269 3.482402 39 H 10.377903 4.302692 4.507414 4.623818 3.485582 40 H 13.889908 4.520846 6.126348 4.664962 6.461760 41 H 12.858353 5.800979 6.571343 6.164227 5.526220 42 H 11.887120 4.723773 3.643594 2.545261 6.708990 43 H 6.627847 5.173381 4.588811 5.251779 5.931968 44 H 11.133478 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843937 5.938125 7.036821 6.643046 46 H 4.598775 5.559550 4.387162 5.894371 3.816408 47 H 2.672886 8.958303 7.709249 9.076299 8.137519 48 H 2.673323 8.039373 6.611459 8.245437 6.065164 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662398 2.400291 0.000000 40 H 4.973878 6.189573 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196093 7.014373 4.497942 5.229190 4.223847 43 H 6.849704 5.676355 6.556618 8.259972 9.370423 44 H 7.089797 8.242461 3.651738 4.471456 6.714681 45 H 7.968625 6.712001 7.407892 9.222120 11.204175 46 H 5.511476 4.978143 4.227650 5.849161 9.409796 47 H 9.698656 8.516809 8.751725 10.635868 13.286642 48 H 7.819852 7.242099 6.308641 7.905741 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431056 7.577739 0.000000 44 H 5.418932 4.165960 9.274580 0.000000 45 H 11.589067 9.329997 2.284381 10.237052 0.000000 46 H 8.332397 7.915410 4.775615 7.386109 4.298246 47 H 13.104345 11.234558 4.719096 11.424076 2.460390 48 H 10.350178 10.114456 6.331452 8.976882 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216361152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673488335 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.66D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 3.49D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2797. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 3393 3123. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000985 -0.000001729 -0.000001103 2 9 0.000000679 -0.000000960 0.000000881 3 9 -0.000000467 0.000000925 0.000002181 4 8 -0.000000428 0.000000662 0.000000560 5 7 0.000000375 -0.000000437 0.000002034 6 7 0.000000030 -0.000000290 -0.000001151 7 7 -0.000000023 0.000000381 0.000002328 8 7 0.000000440 -0.000000297 0.000003582 9 7 -0.000000672 0.000000818 -0.000002698 10 6 0.000000007 0.000000094 0.000000329 11 6 0.000000065 -0.000000183 -0.000000491 12 6 0.000000389 -0.000000622 0.000001020 13 6 -0.000000173 0.000000274 0.000000982 14 6 -0.000000332 0.000000544 -0.000001105 15 6 0.000000551 -0.000000303 -0.000001051 16 6 0.000000074 -0.000000210 0.000000940 17 6 -0.000000665 0.000001018 0.000001191 18 6 0.000000241 -0.000000749 -0.000001764 19 6 0.000000148 -0.000000031 0.000001530 20 6 -0.000000772 0.000001269 0.000001617 21 6 0.000000367 -0.000000712 0.000002568 22 6 0.000000855 -0.000001249 -0.000001503 23 6 -0.000000571 0.000000691 0.000001750 24 6 0.000000229 -0.000000350 -0.000001778 25 6 -0.000000201 0.000000155 0.000002867 26 6 0.000000494 -0.000000762 -0.000002271 27 6 -0.000000298 0.000000393 -0.000001597 28 6 0.000000277 -0.000000460 -0.000002541 29 6 -0.000000527 0.000000694 -0.000001786 30 6 -0.000000277 0.000000246 -0.000002245 31 6 -0.000000422 0.000000601 -0.000002511 32 1 0.000000382 -0.000000604 -0.000000530 33 1 0.000000486 -0.000000688 0.000000733 34 1 0.000000796 -0.000001088 0.000000931 35 1 -0.000000660 0.000000905 -0.000001113 36 1 -0.000000535 0.000000769 -0.000000789 37 1 -0.000000265 0.000000323 -0.000001781 38 1 -0.000000489 0.000000682 0.000001075 39 1 -0.000000950 0.000001449 0.000001071 40 1 0.000000332 -0.000000445 0.000001573 41 1 -0.000001188 0.000001833 0.000001829 42 1 0.000000934 -0.000001215 0.000002535 43 1 0.000001236 -0.000001872 -0.000001751 44 1 -0.000000359 0.000000692 0.000003565 45 1 0.000000849 -0.000001321 -0.000002488 46 1 -0.000000509 0.000000698 -0.000001141 47 1 0.000000461 -0.000000792 -0.000002911 48 1 -0.000000895 0.000001256 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003582 RMS 0.000001210 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 0.000000042 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= 3.50D-11 DEPred=-9.91D-12 R=-3.53D+00 Trust test=-3.53D+00 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-3.87022737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -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 0.000033 0.000004 NO Predicted change in Energy=-1.452200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641747 2.626065 2 9 0 -3.561110 -1.002405 1.756596 3 9 0 -6.955649 -0.902761 -1.472378 4 8 0 -0.769952 0.268952 -1.209482 5 7 0 -2.130620 1.985610 0.760072 6 7 0 1.554263 -1.071636 0.258286 7 7 0 -1.849555 2.695019 -0.354471 8 7 0 -3.718489 3.485794 0.630268 9 7 0 8.607271 0.942443 -1.740274 10 6 0 -1.496285 -0.218680 -0.105502 11 6 0 -0.874464 -1.586275 0.302044 12 6 0 -1.374064 0.792763 1.062289 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802686 -2.538962 -0.892610 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794983 0.471493 17 6 0 -3.418632 -0.215435 -1.772593 18 6 0 2.653128 -0.967867 1.079330 19 6 0 -5.274815 -0.964053 0.165429 20 6 0 -4.753957 -0.374366 -2.131859 21 6 0 -3.251888 2.459104 1.323204 22 6 0 2.408397 -1.239983 2.402975 23 6 0 -5.662018 -0.746224 -1.150358 24 6 0 3.939744 -0.572674 0.493814 25 6 0 -2.830406 3.583199 -0.386456 26 6 0 5.137018 -0.648860 1.222025 27 6 0 3.977538 -0.103096 -0.828214 28 6 0 6.339013 -0.258805 0.653340 29 6 0 5.174329 0.288135 -1.408389 30 6 0 6.362763 0.213453 -0.667796 31 6 0 7.599858 0.615095 -1.259174 32 1 0 -1.534430 -2.011544 1.065253 33 1 0 -0.322354 1.061074 1.186856 34 1 0 -1.753684 0.384204 1.997449 35 1 0 -0.131600 -2.137462 -1.653282 36 1 0 -1.793621 -2.675187 -1.333737 37 1 0 -0.427012 -3.514971 -0.574566 38 1 0 -0.980846 1.219561 -1.284091 39 1 0 -2.686652 0.069169 -2.520299 40 1 0 -5.989029 -1.252767 0.927827 41 1 0 -5.091588 -0.214703 -3.150119 42 1 0 -3.676768 2.036302 2.222533 43 1 0 3.091389 -1.215988 3.240745 44 1 0 -2.896501 4.326359 -1.168933 45 1 0 5.135845 -1.027324 2.239277 46 1 0 3.051002 -0.047940 -1.389657 47 1 0 7.261726 -0.321981 1.221123 48 1 0 5.196965 0.653327 -2.430201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998509 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058348 4.814240 7 N 5.872960 4.588787 6.345544 2.789692 1.350728 8 N 7.093369 4.630044 5.844633 4.735675 2.188317 9 N 9.346144 12.809373 15.674215 9.416350 11.074395 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594287 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393140 2.825927 4.996651 15 C 1.749683 4.155506 7.832296 2.984759 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251131 9.942034 4.299519 5.631092 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881790 3.502212 5.730206 4.167885 1.341102 22 C 1.712961 6.009098 10.139893 5.042682 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618537 11.076301 5.078464 6.592801 25 C 7.018094 5.114133 6.190370 3.988367 2.087228 26 C 4.704354 8.721708 12.391806 6.453441 7.744185 27 C 4.966230 8.020050 10.981301 4.777284 6.647927 28 C 6.078595 9.989122 13.478924 7.367905 8.762618 29 C 6.285158 9.380327 12.188466 5.947639 7.806787 30 C 6.760331 10.287820 13.389301 7.153470 8.793003 31 C 8.185127 11.673833 14.635987 8.377112 10.031842 32 H 2.798065 2.367224 6.087575 3.310515 4.052877 33 H 3.247187 3.882279 7.411394 2.563247 2.075267 34 H 3.287756 2.290739 6.384075 3.356400 2.058564 35 H 4.398902 4.967611 6.937207 2.528890 5.178811 36 H 4.822859 3.933494 5.459601 3.119502 5.120609 37 H 3.893303 4.644338 7.088921 3.852117 5.911001 38 H 5.147891 4.565158 6.343341 0.976575 2.467269 39 H 6.424913 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577660 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775819 3.076396 5.748175 4.832374 2.128835 43 H 2.450049 6.819389 11.102009 6.076144 6.608581 44 H 7.960989 6.115239 6.626648 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960798 8.004207 46 H 4.891119 7.384439 10.043436 3.838303 5.967065 47 H 6.783149 10.857416 14.481919 8.412187 9.682649 48 H 7.108837 9.847568 12.289217 6.102622 8.102242 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692856 12.806735 0.000000 10 C 3.188372 2.945577 4.382086 10.300608 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368404 1.549739 13 C 4.629671 3.311498 4.123607 11.727963 1.531760 14 C 3.005464 5.364707 6.864310 10.069061 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148113 4.289133 12.852689 2.570415 17 C 5.439414 3.597751 4.422980 12.081559 2.544528 18 C 1.375641 5.978852 7.786800 6.859393 4.379810 19 C 6.830556 5.038998 4.737020 14.141384 3.860864 20 C 6.781785 4.584297 4.858228 13.431669 3.839634 21 C 6.057991 2.199269 1.323619 12.341993 3.506261 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359679 5.197159 4.985771 14.380967 4.327050 24 C 2.448461 6.701745 8.668236 5.391895 5.480411 25 C 6.427169 1.323615 1.353480 11.816382 4.038948 26 C 3.734122 7.904370 9.791095 4.832196 6.778502 27 C 2.826803 6.481426 8.616039 4.833160 5.522537 28 C 4.869353 8.763185 10.732004 3.509612 7.872061 29 C 4.210899 7.499252 9.667645 3.510464 6.815532 30 C 5.062683 8.584783 10.678241 2.592191 7.890979 31 C 6.457319 9.717817 11.828604 1.163398 9.206843 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988710 2.716211 4.209844 9.397892 2.164734 34 H 4.010819 3.298573 3.917844 11.028671 2.202754 35 H 2.762646 5.290666 7.049921 9.266135 2.817750 36 H 4.039088 5.459047 6.746860 11.019576 2.762498 37 H 3.254071 6.374641 7.829186 10.141287 3.496985 38 H 3.749038 1.948287 4.036740 9.602962 1.929582 39 H 5.196858 3.505229 4.760682 11.354459 2.707596 40 H 7.575113 5.862128 5.262874 14.999656 4.724600 41 H 7.517904 5.176186 5.465382 13.819746 4.711254 42 H 6.393844 3.227006 2.153619 12.953686 3.906303 43 H 3.358371 7.254962 8.677314 7.739142 5.765305 44 H 7.140350 2.102550 2.149266 12.004752 4.873282 45 H 4.093167 8.329416 10.067590 5.636276 7.080751 46 H 2.450285 5.710595 7.898948 5.654725 4.728216 47 H 5.836452 9.726264 11.636725 3.489861 8.858519 48 H 4.844867 7.624342 9.842492 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515808 6.979308 5.317810 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135270 26 C 6.153294 6.670680 8.285592 6.582116 4.722029 27 C 5.198002 5.745973 6.965660 5.365457 4.114058 28 C 7.343013 7.795164 9.378953 7.654602 5.969861 29 C 6.559489 7.017147 8.230600 6.631984 5.499620 30 C 7.520443 7.949042 9.357852 7.679192 6.297676 31 C 8.893681 9.271031 10.651390 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862895 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708380 6.236787 5.562464 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419630 4.447749 4.797353 7.182831 6.978976 45 H 6.339488 6.861262 8.568464 6.881854 4.849368 46 H 4.542863 5.128355 6.104225 4.615534 3.705918 47 H 8.284970 8.708889 10.371852 8.626564 6.868452 48 H 7.024473 7.442805 8.469455 6.967833 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750251 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094499 6.831750 4.141337 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707783 1.467784 9.228711 9.083717 25 C 4.595896 4.086197 7.275292 5.192033 4.733793 26 C 9.103091 9.074951 2.508354 10.470053 10.447740 27 C 8.047289 7.457064 2.478026 9.345298 8.832444 28 C 10.288507 10.054783 3.777563 11.645447 11.437861 29 C 9.363066 8.615405 3.758024 10.640935 9.976632 30 C 10.408471 9.852929 4.267242 11.726636 11.228111 31 C 11.747816 11.061668 5.696008 13.049153 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910736 4.164714 4.700109 4.191951 5.160257 35 H 4.557898 3.809593 4.073062 5.580077 4.970284 36 H 3.372659 2.980543 5.339608 4.158629 3.833323 37 H 4.559700 4.612157 4.325549 5.527745 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338928 4.593255 7.099263 3.973356 5.092385 43 H 7.563117 8.277381 2.219313 8.917085 9.545818 44 H 5.476801 4.611390 7.992615 5.951921 5.145307 45 H 9.243342 9.483319 2.740966 10.615398 10.832421 46 H 7.267108 6.483121 2.664670 8.519201 7.846961 47 H 11.230663 11.092508 4.655797 12.597285 12.474849 48 H 9.689695 8.684221 4.627762 10.909234 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848511 2.536774 9.743062 0.000000 25 C 2.089060 7.647814 5.229290 7.992565 0.000000 26 C 8.946699 3.031410 11.056983 1.403410 9.163918 27 C 7.966057 3.767665 9.666355 1.403456 7.754484 28 C 9.991052 4.412899 12.145602 2.424965 9.996021 29 C 9.120079 4.950962 10.888660 2.425607 8.716512 30 C 10.072166 5.213360 12.072663 2.799705 9.795341 31 C 11.306167 6.618453 13.332006 4.228498 10.879416 32 H 4.796133 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772375 6.102533 4.616809 3.889312 34 H 2.646589 4.486128 5.144087 5.965874 4.132300 35 H 6.302704 4.869320 5.724858 4.861526 6.450920 36 H 5.962115 5.803429 4.326548 6.374322 6.414020 37 H 6.875393 4.699029 5.950024 5.372813 7.496380 38 H 3.673157 5.579496 5.078934 5.530394 3.132636 39 H 4.561118 7.205001 3.375561 7.307939 4.113679 40 H 4.628849 8.526018 2.163879 9.961497 5.923749 41 H 5.526695 9.388175 2.146381 9.745324 5.212948 42 H 1.080777 6.913453 4.802090 8.234470 3.148975 43 H 7.577627 1.081162 9.804315 2.946046 8.441353 44 H 3.134277 8.478480 5.777503 8.573185 1.081169 45 H 9.129536 2.740619 11.320887 2.164256 9.571444 46 H 7.305566 4.027154 8.744231 2.147713 6.984450 47 H 10.875703 5.078809 13.146371 3.409895 10.940104 48 H 9.419765 5.892395 11.023350 3.410798 8.786338 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721002 4.889261 6.811794 6.127501 6.989205 34 H 7.010726 6.408489 8.228720 7.720513 8.544553 35 H 6.183985 4.658798 7.121706 5.839211 6.976728 36 H 7.659744 6.338570 8.713616 7.572264 8.678382 37 H 6.511587 5.577212 7.608513 6.821577 7.746669 38 H 6.870216 5.151972 7.714891 6.226490 7.437786 39 H 8.702320 6.877809 9.572992 7.942249 9.238208 40 H 11.146308 10.185179 12.371092 11.508816 12.540437 41 H 11.132319 9.362304 12.046862 10.424755 11.728060 42 H 9.267899 8.513077 10.394507 9.725308 10.605139 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747149 8.184654 10.470871 9.027895 10.144018 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906949 2.580052 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724171 0.000000 36 H 9.953339 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033101 2.562090 3.473270 3.482402 39 H 10.377897 4.302693 4.507414 4.623822 3.485575 40 H 13.889914 4.520849 6.126349 4.664966 6.461755 41 H 12.858344 5.800980 6.571343 6.164232 5.526210 42 H 11.887153 4.723766 3.643596 2.545260 6.708984 43 H 6.627852 5.173382 4.588804 5.251774 5.931970 44 H 11.133515 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843946 5.938092 7.036796 6.643072 46 H 4.598775 5.559542 4.387239 5.894424 3.816354 47 H 2.672886 8.958308 7.709234 9.076287 8.137533 48 H 2.673323 8.039366 6.611523 8.245485 6.065123 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120404 4.662393 2.400289 0.000000 40 H 4.973872 6.189571 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736811 2.502193 4.302630 42 H 6.196082 7.014365 4.497941 5.229188 4.223836 43 H 6.849706 5.676361 6.556610 8.259965 9.370429 44 H 7.089792 8.242458 3.651738 4.471453 6.714669 45 H 7.968649 6.712040 7.407868 9.222110 11.204175 46 H 5.511435 4.978078 4.227706 5.849166 9.409808 47 H 9.698669 8.516829 8.751710 10.635857 13.286643 48 H 7.819816 7.242045 6.308687 7.905743 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418925 4.165960 9.274573 0.000000 45 H 11.589060 9.329964 2.284367 10.237011 0.000000 46 H 8.332395 7.915484 4.775624 7.386204 4.298246 47 H 13.104336 11.234544 4.719092 11.424054 2.460389 48 H 10.350172 10.114529 6.331462 8.976979 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215103040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672230007 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1115. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2302 1836. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000887 -0.000001205 -0.000001200 2 9 0.000000647 -0.000000941 0.000000748 3 9 -0.000000648 0.000000905 0.000002135 4 8 -0.000000450 0.000000682 0.000000375 5 7 0.000000304 -0.000000402 0.000001899 6 7 0.000000136 -0.000000048 -0.000001051 7 7 -0.000000196 -0.000000016 0.000002051 8 7 0.000000132 -0.000000421 0.000003104 9 7 -0.000000614 0.000000855 -0.000002716 10 6 -0.000000046 0.000000041 0.000000607 11 6 0.000000151 -0.000000175 -0.000000561 12 6 0.000000488 -0.000000581 0.000000958 13 6 -0.000000155 0.000000318 0.000000873 14 6 -0.000000401 0.000000449 -0.000001088 15 6 0.000000257 -0.000000798 -0.000000967 16 6 0.000000254 -0.000000243 0.000001243 17 6 -0.000000689 0.000001050 0.000001164 18 6 0.000000481 -0.000000527 -0.000001424 19 6 -0.000000041 -0.000000027 0.000001418 20 6 -0.000000861 0.000001232 0.000001628 21 6 0.000000729 -0.000000633 0.000002736 22 6 0.000001019 -0.000001615 -0.000001698 23 6 -0.000000279 0.000000745 0.000001763 24 6 0.000000138 -0.000000342 -0.000001796 25 6 0.000000075 0.000000458 0.000003495 26 6 0.000000427 -0.000000789 -0.000002328 27 6 -0.000000313 0.000000389 -0.000001466 28 6 0.000000234 -0.000000491 -0.000002501 29 6 -0.000000535 0.000000699 -0.000001763 30 6 -0.000000225 0.000000282 -0.000002283 31 6 -0.000000466 0.000000568 -0.000002529 32 1 0.000000375 -0.000000575 -0.000000508 33 1 0.000000469 -0.000000661 0.000000756 34 1 0.000000740 -0.000001142 0.000000894 35 1 -0.000000638 0.000000930 -0.000001134 36 1 -0.000000542 0.000000749 -0.000000812 37 1 -0.000000256 0.000000311 -0.000001798 38 1 -0.000000436 0.000000764 0.000001101 39 1 -0.000000932 0.000001437 0.000001097 40 1 0.000000364 -0.000000451 0.000001618 41 1 -0.000001182 0.000001829 0.000001851 42 1 0.000000832 -0.000001210 0.000002600 43 1 0.000001233 -0.000001899 -0.000001879 44 1 -0.000000379 0.000000661 0.000003556 45 1 0.000000842 -0.000001374 -0.000002497 46 1 -0.000000506 0.000000737 -0.000001172 47 1 0.000000479 -0.000000815 -0.000002908 48 1 -0.000000902 0.000001287 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000043 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -1.46D-11 DEPred=-1.45D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-4.88508480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002423 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 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A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 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D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.191201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641749 2.626067 2 9 0 -3.561106 -1.002399 1.756601 3 9 0 -6.955655 -0.902761 -1.472361 4 8 0 -0.769954 0.268938 -1.209493 5 7 0 -2.130612 1.985611 0.760055 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849547 2.695011 -0.354494 8 7 0 -3.718471 3.485804 0.630250 9 7 0 8.607264 0.942469 -1.740262 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374059 0.792763 1.062278 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892603 15 6 0 0.487234 -1.411447 0.912907 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967870 1.079332 19 6 0 -5.274816 -0.964049 0.165440 20 6 0 -4.753964 -0.374374 -2.131853 21 6 0 -3.251873 2.459116 1.323189 22 6 0 2.408397 -1.239992 2.402976 23 6 0 -5.662023 -0.746226 -1.150347 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830390 3.583200 -0.386477 26 6 0 5.137020 -0.648896 1.222015 27 6 0 3.977528 -0.103052 -0.828197 28 6 0 6.339015 -0.258835 0.653332 29 6 0 5.174319 0.288185 -1.408369 30 6 0 6.362758 0.213467 -0.667788 31 6 0 7.599852 0.615115 -1.259164 32 1 0 -1.534433 -2.011544 1.065257 33 1 0 -0.322349 1.061072 1.186842 34 1 0 -1.753680 0.384210 1.997440 35 1 0 -0.131603 -2.137479 -1.653277 36 1 0 -1.793625 -2.675200 -1.333729 37 1 0 -0.427017 -3.514982 -0.574554 38 1 0 -0.980843 1.219547 -1.284104 39 1 0 -2.686659 0.069154 -2.520302 40 1 0 -5.989027 -1.252758 0.927842 41 1 0 -5.091598 -0.214714 -3.150113 42 1 0 -3.676753 2.036322 2.222523 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896483 4.326357 -1.168958 45 1 0 5.135851 -1.027396 2.239253 46 1 0 3.050988 -0.047869 -1.389630 47 1 0 7.261732 -0.322041 1.221105 48 1 0 5.196950 0.653410 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998512 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814229 7 N 5.872964 4.588790 6.345544 2.789691 1.350728 8 N 7.093371 4.630054 5.844642 4.735677 2.188317 9 N 9.346143 12.809363 15.674217 9.416347 11.074371 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251125 9.942034 4.299522 5.631086 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502222 5.730211 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076302 5.078465 6.592790 25 C 7.018097 5.114142 6.190380 3.988369 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744192 27 C 4.966228 8.020038 10.981301 4.777275 6.647889 28 C 6.078595 9.989118 13.478926 7.367911 8.762619 29 C 6.285156 9.380314 12.188466 5.947631 7.806749 30 C 6.760330 10.287811 13.389303 7.153468 8.792983 31 C 8.185126 11.673824 14.635989 8.377109 10.031820 32 H 2.798064 2.367220 6.087574 3.310515 4.052878 33 H 3.247191 3.882278 7.411394 2.563250 2.075267 34 H 3.287759 2.290737 6.384071 3.356400 2.058564 35 H 4.398901 4.967611 6.937214 2.528889 5.178810 36 H 4.822857 3.933496 5.459607 3.119500 5.120610 37 H 3.893299 4.644337 7.088926 3.852117 5.911001 38 H 5.147894 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839627 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775821 3.076408 5.748180 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076152 6.608587 44 H 7.960993 6.115248 6.626658 4.581093 3.128377 45 H 4.437414 8.710375 12.648958 6.960810 8.004232 46 H 4.891117 7.384422 10.043435 3.838283 5.967006 47 H 6.783150 10.857415 14.481922 8.412196 9.682662 48 H 7.108834 9.847552 12.289217 6.102607 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692832 12.806703 0.000000 10 C 3.188368 2.945576 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563345 2.419066 3.596581 10.368387 1.549739 13 C 4.629669 3.311497 4.123613 11.727960 1.531760 14 C 3.005468 5.364706 6.864315 10.069071 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499266 4.148114 4.289143 12.852684 2.570415 17 C 5.439416 3.597749 4.422985 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830554 5.038999 4.737030 14.141381 3.860864 20 C 6.781787 4.584296 4.858233 13.431673 3.839634 21 C 6.057981 2.199269 1.323620 12.341964 3.506264 22 C 2.314645 6.420122 7.938150 7.768881 4.752062 23 C 7.359679 5.197159 4.985779 14.380968 4.327050 24 C 2.448461 6.701734 8.668222 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816350 4.038951 26 C 3.734120 7.904380 9.791102 4.832196 6.778506 27 C 2.826806 6.481385 8.615995 4.833160 5.522525 28 C 4.869352 8.763188 10.732003 3.509613 7.872063 29 C 4.210901 7.499210 9.667598 3.510463 6.815521 30 C 5.062683 8.584764 10.678215 2.592191 7.890974 31 C 6.457319 9.717795 11.828575 1.163398 9.206838 32 H 3.327859 4.926118 5.931281 10.929371 2.141607 33 H 2.988698 2.716212 4.209842 9.397871 2.164734 34 H 4.010810 3.298573 3.917844 11.028655 2.202753 35 H 2.762650 5.290664 7.049924 9.266146 2.817750 36 H 4.039092 5.459046 6.746867 11.019586 2.762498 37 H 3.254078 6.374639 7.829191 10.141301 3.496985 38 H 3.749032 1.948285 4.036741 9.602950 1.929582 39 H 5.196860 3.505225 4.760684 11.354464 2.707596 40 H 7.575110 5.862129 5.262885 14.999651 4.724600 41 H 7.517907 5.176184 5.465387 13.819753 4.711254 42 H 6.393835 3.227006 2.153618 12.953658 3.906306 43 H 3.358371 7.254970 8.677318 7.739138 5.765309 44 H 7.140341 2.102550 2.149265 12.004719 4.873284 45 H 4.093162 8.329443 10.067616 5.636277 7.080759 46 H 2.450292 5.710529 7.898882 5.654725 4.728197 47 H 5.836450 9.726279 11.636737 3.489862 8.858524 48 H 4.844871 7.624282 9.842426 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005102 6.469061 6.135270 26 C 6.153292 6.670686 8.285595 6.582108 4.722027 27 C 5.198005 5.745943 6.965653 5.365477 4.114060 28 C 7.343011 7.795165 9.378955 7.654599 5.969860 29 C 6.559492 7.017118 8.230594 6.632003 5.499621 30 C 7.520444 7.949028 9.357850 7.679199 6.297676 31 C 8.893682 9.271015 10.651388 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708386 6.236793 5.562464 43 H 4.949856 5.359205 7.150853 5.830838 3.498379 44 H 6.419633 4.447750 4.797359 7.182835 6.978976 45 H 6.339482 6.861281 8.568469 6.881835 4.849364 46 H 4.542870 5.128309 6.104214 4.615568 3.705922 47 H 8.284967 8.708897 10.371856 8.626554 6.868450 48 H 7.024478 7.442765 8.469445 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094502 6.831743 4.141345 4.714049 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083720 25 C 4.595905 4.086203 7.275286 5.192042 4.733801 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047280 7.457062 2.478026 9.345293 8.832445 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363058 8.615405 3.758024 10.640929 9.976633 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747811 11.061670 5.696007 13.049150 12.424067 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603000 5.447138 5.719568 34 H 2.910732 4.164710 4.700104 4.191947 5.160253 35 H 4.557900 3.809599 4.073064 5.580081 4.970291 36 H 3.372663 2.980547 5.339609 4.158634 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338936 4.593259 7.099255 3.973364 5.092389 43 H 7.563116 8.277386 2.219312 8.917084 9.545822 44 H 5.476810 4.611397 7.992609 5.951931 5.145315 45 H 9.243344 9.483325 2.740965 10.615399 10.832426 46 H 7.267096 6.483116 2.664671 8.519193 7.846960 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689684 8.684219 4.627762 10.909227 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848497 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229299 7.992551 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163925 27 C 7.966016 3.767662 9.666354 1.403456 7.754439 28 C 9.991050 4.412899 12.145604 2.424964 9.996021 29 C 9.120036 4.950960 10.888658 2.425607 8.716465 30 C 10.072142 5.213358 12.072664 2.799705 9.795316 31 C 11.306140 6.618451 13.332007 4.228497 10.879387 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772379 6.102532 4.616797 3.889311 34 H 2.646589 4.486131 5.144083 5.965865 4.132300 35 H 6.302707 4.869319 5.724864 4.861530 6.450923 36 H 5.962122 5.803427 4.326554 6.374326 6.414027 37 H 6.875397 4.699025 5.950028 5.372819 7.496384 38 H 3.673157 5.579502 5.078936 5.530389 3.132637 39 H 4.561119 7.205006 3.375561 7.307943 4.113683 40 H 4.628858 8.526014 2.163880 9.961493 5.923759 41 H 5.526698 9.388179 2.146381 9.745329 5.212955 42 H 1.080777 6.913454 4.802095 8.234456 3.148975 43 H 7.577630 1.081162 9.804316 2.946044 8.441358 44 H 3.134276 8.478484 5.777512 8.573171 1.081169 45 H 9.129559 2.740622 11.320889 2.164255 9.571471 46 H 7.305506 4.027151 8.744228 2.147713 6.984382 47 H 10.875713 5.078810 13.146374 3.409895 10.940117 48 H 9.419706 5.892392 11.023348 3.410798 8.786269 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721009 4.889224 6.811795 6.127465 6.989187 34 H 7.010731 6.408462 8.228720 7.720487 8.544539 35 H 6.183977 4.658821 7.121702 5.839233 6.976737 36 H 7.659737 6.338589 8.713613 7.572282 8.678390 37 H 6.511576 5.577241 7.608507 6.821605 7.746681 38 H 6.870224 5.151948 7.714895 6.226468 7.437777 39 H 8.702327 6.877810 9.572999 7.942251 9.238213 40 H 11.146306 10.185172 12.371090 11.508809 12.540433 41 H 11.132324 9.362308 12.046869 10.424760 11.728066 42 H 9.267903 8.513039 10.394504 9.725268 10.605116 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747157 8.184608 10.470871 9.027846 10.143992 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303197 3.305283 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741061 4.523082 1.775829 37 H 9.053012 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033101 2.562090 3.473269 3.482402 39 H 10.377902 4.302692 4.507414 4.623819 3.485581 40 H 13.889910 4.520847 6.126348 4.664962 6.461759 41 H 12.858351 5.800979 6.571343 6.164228 5.526218 42 H 11.887127 4.723772 3.643594 2.545260 6.708989 43 H 6.627848 5.173381 4.588810 5.251779 5.931969 44 H 11.133485 6.856813 4.778917 5.183879 7.047006 45 H 4.583455 6.843939 5.938115 7.036814 6.643053 46 H 4.598775 5.559548 4.387182 5.894385 3.816395 47 H 2.672886 8.958304 7.709244 9.076295 8.137524 48 H 2.673323 8.039371 6.611475 8.245449 6.065155 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400291 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196091 7.014371 4.497942 5.229189 4.223845 43 H 6.849704 5.676356 6.556617 8.259971 9.370425 44 H 7.089798 8.242462 3.651739 4.471457 6.714680 45 H 7.968632 6.712012 7.407885 9.222118 11.204174 46 H 5.511467 4.978127 4.227664 5.849163 9.409799 47 H 9.698660 8.516814 8.751720 10.635865 13.286642 48 H 7.819843 7.242086 6.308653 7.905742 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274578 0.000000 45 H 11.589065 9.329987 2.284376 10.237039 0.000000 46 H 8.332397 7.915429 4.775618 7.386133 4.298246 47 H 13.104343 11.234552 4.719094 11.424068 2.460390 48 H 10.350177 10.114474 6.331455 8.976906 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216462107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673589247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1639. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1639. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 761. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001095 -0.000001930 -0.000001200 2 9 0.000000667 -0.000000951 0.000000829 3 9 -0.000000519 0.000000919 0.000002171 4 8 -0.000000444 0.000000696 0.000000532 5 7 0.000000291 -0.000000456 0.000001948 6 7 0.000000085 -0.000000386 -0.000001250 7 7 0.000000211 0.000000564 0.000002537 8 7 0.000000647 -0.000000057 0.000003754 9 7 -0.000000581 0.000000845 -0.000002740 10 6 -0.000000034 0.000000076 0.000000368 11 6 0.000000051 -0.000000154 -0.000000481 12 6 0.000000374 -0.000000584 0.000001008 13 6 -0.000000207 0.000000265 0.000000948 14 6 -0.000000332 0.000000533 -0.000001094 15 6 0.000000355 -0.000000161 -0.000000939 16 6 0.000000141 -0.000000213 0.000000960 17 6 -0.000000635 0.000001019 0.000001251 18 6 0.000000326 -0.000000837 -0.000001631 19 6 0.000000150 -0.000000032 0.000001550 20 6 -0.000000764 0.000001268 0.000001610 21 6 0.000000323 -0.000000822 0.000002508 22 6 0.000000803 -0.000001071 -0.000001457 23 6 -0.000000544 0.000000695 0.000001740 24 6 0.000000207 -0.000000380 -0.000001795 25 6 -0.000000504 -0.000000171 0.000002652 26 6 0.000000578 -0.000000744 -0.000002244 27 6 -0.000000268 0.000000410 -0.000001651 28 6 0.000000303 -0.000000390 -0.000002721 29 6 -0.000000335 0.000000699 -0.000001697 30 6 -0.000000147 0.000000281 -0.000002310 31 6 -0.000000802 0.000000482 -0.000002336 32 1 0.000000399 -0.000000608 -0.000000544 33 1 0.000000475 -0.000000684 0.000000736 34 1 0.000000797 -0.000001083 0.000000914 35 1 -0.000000652 0.000000908 -0.000001125 36 1 -0.000000529 0.000000775 -0.000000782 37 1 -0.000000262 0.000000319 -0.000001780 38 1 -0.000000471 0.000000684 0.000001057 39 1 -0.000000955 0.000001446 0.000001079 40 1 0.000000326 -0.000000448 0.000001575 41 1 -0.000001194 0.000001832 0.000001828 42 1 0.000000920 -0.000001217 0.000002536 43 1 0.000001210 -0.000001849 -0.000001786 44 1 -0.000000340 0.000000700 0.000003565 45 1 0.000000834 -0.000001316 -0.000002483 46 1 -0.000000539 0.000000689 -0.000001151 47 1 0.000000412 -0.000000790 -0.000002910 48 1 -0.000000921 0.000001228 -0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003754 RMS 0.000001214 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 0.000000068 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= -1.36D-11 DEPred=-1.19D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 7.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.30037424D-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= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00001 0.00001 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00001 -0.00001 -2.85076 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01370 D10 -1.01324 -0.00000 0.00000 -0.00000 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D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00001 -0.00001 1.88128 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24756 D65 -2.23666 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0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000046 0.000004 NO Predicted change in Energy=-3.612166D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641743 2.626063 2 9 0 -3.561113 -1.002415 1.756591 3 9 0 -6.955645 -0.902763 -1.472390 4 8 0 -0.769951 0.268965 -1.209474 5 7 0 -2.130628 1.985609 0.760086 6 7 0 1.554265 -1.071636 0.258284 7 7 0 -1.849562 2.695024 -0.354453 8 7 0 -3.718501 3.485789 0.630286 9 7 0 8.607277 0.942420 -1.740284 10 6 0 -1.496286 -0.218675 -0.105498 11 6 0 -0.874462 -1.586271 0.302041 12 6 0 -1.374069 0.792762 1.062298 13 6 0 -2.971537 -0.418615 -0.465979 14 6 0 -0.802682 -2.538952 -0.892617 15 6 0 0.487238 -1.411440 0.912904 16 6 0 -3.933904 -0.794988 0.471488 17 6 0 -3.418629 -0.215426 -1.772594 18 6 0 2.653130 -0.967864 1.079329 19 6 0 -5.274814 -0.964059 0.165421 20 6 0 -4.753953 -0.374358 -2.131863 21 6 0 -3.251899 2.459096 1.323216 22 6 0 2.408397 -1.239975 2.402975 23 6 0 -5.662015 -0.746224 -1.150366 24 6 0 3.939747 -0.572674 0.493812 25 6 0 -2.830418 3.583200 -0.386438 26 6 0 5.137016 -0.648827 1.222035 27 6 0 3.977547 -0.103136 -0.828230 28 6 0 6.339012 -0.258778 0.653348 29 6 0 5.174339 0.288089 -1.408407 30 6 0 6.362767 0.213441 -0.667802 31 6 0 7.599863 0.615077 -1.259182 32 1 0 -1.534428 -2.011544 1.065248 33 1 0 -0.322361 1.061076 1.186868 34 1 0 -1.753690 0.384198 1.997455 35 1 0 -0.131598 -2.137447 -1.653288 36 1 0 -1.793617 -2.675177 -1.333745 37 1 0 -0.427007 -3.514962 -0.574578 38 1 0 -0.980848 1.219573 -1.284079 39 1 0 -2.686648 0.069185 -2.520297 40 1 0 -5.989029 -1.252779 0.927815 41 1 0 -5.091582 -0.214690 -3.150124 42 1 0 -3.676780 2.036289 2.222543 43 1 0 3.091388 -1.215981 3.240745 44 1 0 -2.896513 4.326364 -1.168912 45 1 0 5.135839 -1.027258 2.239299 46 1 0 3.051015 -0.048005 -1.389682 47 1 0 7.261720 -0.321927 1.221140 48 1 0 5.196979 0.653251 -2.430229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452128 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549449 4.266677 6.301180 0.000000 5 N 4.998505 3.459421 6.050407 2.945755 0.000000 6 N 2.562240 5.330741 8.685753 3.058350 4.814248 7 N 5.872955 4.588787 6.345544 2.789693 1.350728 8 N 7.093365 4.630044 5.844632 4.735675 2.188317 9 N 9.346145 12.809380 15.674214 9.416353 11.074416 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371543 2.395308 3.813933 12 C 3.594283 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121673 6.393137 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291446 16 C 5.232142 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251135 9.942035 4.299518 5.631097 19 C 6.550697 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562308 21 C 5.881787 3.502212 5.730204 4.167884 1.341102 22 C 1.712961 6.009100 10.139893 5.042676 5.805706 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618542 11.076302 5.078464 6.592812 25 C 7.018089 5.114132 6.190367 3.988366 2.087228 26 C 4.704354 8.721709 12.391806 6.453437 7.744178 27 C 4.966231 8.020061 10.981303 4.777295 6.647962 28 C 6.078596 9.989124 13.478923 7.367902 8.762617 29 C 6.285159 9.380337 12.188467 5.947649 7.806822 30 C 6.760332 10.287827 13.389301 7.153472 8.793020 31 C 8.185127 11.673840 14.635986 8.377115 10.031861 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563247 2.075267 34 H 3.287753 2.290740 6.384076 3.356400 2.058564 35 H 4.398904 4.967609 6.937203 2.528890 5.178811 36 H 4.822861 3.933490 5.459597 3.119504 5.120608 37 H 3.893307 4.644336 7.088918 3.852117 5.911001 38 H 5.147886 4.565158 6.343340 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330643 3.839629 40 H 6.968561 2.577660 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375714 42 H 5.775817 3.076396 5.748175 4.832373 2.128835 43 H 2.450048 6.819391 11.102009 6.076138 6.608577 44 H 7.960984 6.115238 6.626644 4.581091 3.128377 45 H 4.437414 8.710372 12.648956 6.960789 8.004184 46 H 4.891121 7.384454 10.043440 3.838323 5.967119 47 H 6.783149 10.857416 14.481917 8.412181 9.682639 48 H 7.108838 9.847581 12.289219 6.102637 8.102290 6 7 8 9 10 6 N 0.000000 7 N 5.113630 0.000000 8 N 6.979295 2.255649 0.000000 9 N 7.602346 10.692877 12.806761 0.000000 10 C 3.188376 2.945578 4.382085 10.300614 0.000000 11 C 2.483039 4.439740 5.824268 10.023410 1.556622 12 C 3.563363 2.419066 3.596580 10.368420 1.549739 13 C 4.629673 3.311498 4.123605 11.727966 1.531760 14 C 3.005460 5.364708 6.864309 10.069053 2.546435 15 C 1.297128 4.891817 6.461498 8.860874 2.528675 16 C 5.499272 4.148113 4.289133 12.852694 2.570415 17 C 5.439415 3.597751 4.422979 12.081559 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830558 5.038999 4.737019 14.141387 3.860864 20 C 6.781785 4.584297 4.858226 13.431667 3.839634 21 C 6.057999 2.199269 1.323619 12.342017 3.506260 22 C 2.314644 6.420112 7.938145 7.768884 4.752056 23 C 7.359680 5.197160 4.985770 14.380967 4.327050 24 C 2.448461 6.701754 8.668247 5.391895 5.480414 25 C 6.427177 1.323615 1.353480 11.816407 4.038946 26 C 3.734125 7.904361 9.791088 4.832195 6.778500 27 C 2.826800 6.481463 8.616078 4.833159 5.522548 28 C 4.869354 8.763181 10.732003 3.509612 7.872061 29 C 4.210896 7.499289 9.667686 3.510463 6.815543 30 C 5.062682 8.584800 10.678261 2.592190 7.890984 31 C 6.457318 9.717836 11.828628 1.163398 9.206848 32 H 3.327859 4.926119 5.931276 10.929368 2.141607 33 H 2.988720 2.716211 4.209844 9.397910 2.164734 34 H 4.010827 3.298573 3.917844 11.028687 2.202754 35 H 2.762643 5.290667 7.049920 9.266126 2.817750 36 H 4.039086 5.459048 6.746857 11.019568 2.762498 37 H 3.254065 6.374641 7.829185 10.141272 3.496985 38 H 3.749043 1.948288 4.036740 9.602972 1.929582 39 H 5.196858 3.505229 4.760680 11.354457 2.707597 40 H 7.575115 5.862128 5.262874 14.999660 4.724600 41 H 7.517904 5.176186 5.465380 13.819742 4.711254 42 H 6.393852 3.227006 2.153619 12.953710 3.906302 43 H 3.358371 7.254957 8.677311 7.739146 5.765303 44 H 7.140358 2.102550 2.149266 12.004779 4.873280 45 H 4.093172 8.329391 10.067564 5.636275 7.080745 46 H 2.450279 5.710653 7.899007 5.654725 4.728234 47 H 5.836454 9.726251 11.636712 3.489861 8.858516 48 H 4.844864 7.624397 9.842551 3.491385 7.138937 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488992 0.000000 16 C 3.164653 3.069652 1.395225 3.834938 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888573 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827531 20 C 4.737412 4.794627 2.440110 4.672659 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397272 22 C 3.912928 4.498498 6.152171 4.781139 2.437327 23 C 5.073049 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515817 6.979311 5.317807 3.577567 25 C 5.569847 3.465015 4.005092 6.469055 6.135271 26 C 6.153297 6.670676 8.285591 6.582123 4.722031 27 C 5.197999 5.746000 6.965667 5.365439 4.114057 28 C 7.343014 7.795165 9.378953 7.654606 5.969862 29 C 6.559486 7.017174 8.230607 6.631967 5.499619 30 C 7.520442 7.949056 9.357856 7.679185 6.297675 31 C 8.893679 9.271046 10.651393 8.982485 7.708058 32 H 1.094942 2.808889 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862895 4.219211 3.069580 35 H 2.163089 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645034 6.478227 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966312 2.862692 3.708379 6.236786 5.562466 43 H 4.949855 5.359196 7.150850 5.830842 3.498378 44 H 6.419629 4.447749 4.797350 7.182829 6.978976 45 H 6.339494 6.861246 8.568460 6.881871 4.849372 46 H 4.542858 5.128398 6.104237 4.615503 3.705915 47 H 8.284973 8.708882 10.371850 8.626572 6.868454 48 H 7.024469 7.442841 8.469464 6.967808 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094497 6.831757 4.141336 4.714044 22 C 6.644805 7.241499 1.373309 8.007153 8.521344 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595894 4.086193 7.275297 5.192030 4.733789 26 C 9.103092 9.074949 2.508354 10.470053 10.447738 27 C 8.047297 7.457067 2.478027 9.345304 8.832446 28 C 10.288508 10.054781 3.777564 11.645447 11.437859 29 C 9.363074 8.615408 3.758024 10.640940 9.976633 30 C 10.408475 9.852929 4.267242 11.726639 11.228110 31 C 11.747820 11.061667 5.696008 13.049156 12.424062 32 H 2.755004 3.850922 4.315681 3.987155 4.823613 33 H 4.123104 4.469312 3.603014 5.447139 5.719568 34 H 2.910737 4.164714 4.700116 4.191952 5.160258 35 H 4.557895 3.809590 4.073061 5.580073 4.970280 36 H 3.372656 2.980541 5.339607 4.158624 3.833320 37 H 4.559698 4.612156 4.325547 5.527743 5.568751 38 H 3.982589 2.870652 4.855551 5.030650 4.182783 39 H 3.354582 1.084370 6.522730 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338927 4.593254 7.099270 3.973356 5.092385 43 H 7.563118 8.277379 2.219313 8.917086 9.545817 44 H 5.476799 4.611387 7.992620 5.951918 5.145303 45 H 9.243340 9.483315 2.740967 10.615397 10.832419 46 H 7.267120 6.483128 2.664670 8.519209 7.846965 47 H 11.230662 11.092504 4.655797 12.597284 12.474846 48 H 9.689705 8.684226 4.627762 10.909241 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848523 2.536775 9.743063 0.000000 25 C 2.089060 7.647811 5.229287 7.992576 0.000000 26 C 8.946693 3.031409 11.056982 1.403410 9.163910 27 C 7.966093 3.767668 9.666359 1.403456 7.754523 28 C 9.991052 4.412899 12.145602 2.424965 9.996019 29 C 9.120116 4.950965 10.888662 2.425607 8.716554 30 C 10.072186 5.213361 12.072664 2.799706 9.795361 31 C 11.306189 6.618454 13.332006 4.228497 10.879439 32 H 4.796132 4.234465 4.852521 5.688891 5.923524 33 H 3.248884 3.772372 6.102533 4.616820 3.889312 34 H 2.646589 4.486128 5.144088 5.965884 4.132300 35 H 6.302703 4.869322 5.724854 4.861522 6.450918 36 H 5.962113 5.803430 4.326545 6.374319 6.414017 37 H 6.875392 4.699032 5.950022 5.372807 7.496378 38 H 3.673157 5.579491 5.078933 5.530398 3.132635 39 H 4.561116 7.204997 3.375561 7.307938 4.113675 40 H 4.628849 8.526020 2.163879 9.961501 5.923746 41 H 5.526693 9.388173 2.146381 9.745323 5.212944 42 H 1.080777 6.913453 4.802089 8.234481 3.148975 43 H 7.577624 1.081162 9.804315 2.946048 8.441349 44 H 3.134277 8.478477 5.777499 8.573195 1.081169 45 H 9.129513 2.740616 11.320886 2.164256 9.571419 46 H 7.305620 4.027157 8.744237 2.147713 6.984511 47 H 10.875693 5.078808 13.146369 3.409895 10.940090 48 H 9.419818 5.892398 11.023354 3.410798 8.786398 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.811002 6.132630 8.076689 7.510981 8.385685 33 H 5.720996 4.889295 6.811794 6.127534 6.989222 34 H 7.010723 6.408515 8.228722 7.720539 8.544567 35 H 6.183992 4.658778 7.121710 5.839192 6.976721 36 H 7.659751 6.338555 8.713620 7.572248 8.678375 37 H 6.511597 5.577185 7.608518 6.821550 7.746658 38 H 6.870210 5.151993 7.714888 6.226512 7.437795 39 H 8.702316 6.877811 9.572989 7.942251 9.238207 40 H 11.146309 10.185186 12.371094 11.508823 12.540441 41 H 11.132316 9.362304 12.046859 10.424754 11.728057 42 H 9.267894 8.513112 10.394508 9.725344 10.605158 43 H 2.929411 4.310482 4.261211 5.311829 5.293572 44 H 9.747140 8.184694 10.470868 9.027938 10.144038 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158389 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303234 3.305283 0.000000 34 H 9.906964 2.580051 1.778741 0.000000 35 H 8.216276 3.061735 4.281755 4.724172 0.000000 36 H 9.953331 2.502549 4.741062 4.523081 1.775829 37 H 9.052985 2.485091 4.904464 4.855810 1.774381 38 H 8.602013 4.033101 2.562090 3.473270 3.482402 39 H 10.377896 4.302694 4.507413 4.623822 3.485572 40 H 13.889918 4.520850 6.126350 4.664968 6.461751 41 H 12.858341 5.800982 6.571342 6.164232 5.526206 42 H 11.887175 4.723766 3.643596 2.545260 6.708983 43 H 6.627855 5.173382 4.588799 5.251773 5.931972 44 H 11.133539 6.856808 4.778918 5.183879 7.047001 45 H 4.583454 6.843951 5.938071 7.036782 6.643089 46 H 4.598774 5.559537 4.387292 5.894462 3.816318 47 H 2.672885 8.958311 7.709225 9.076282 8.137543 48 H 2.673323 8.039362 6.611567 8.245519 6.065094 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120405 4.662393 2.400288 0.000000 40 H 4.973867 6.189568 6.007235 4.954067 0.000000 41 H 4.497755 6.267654 4.736809 2.502193 4.302630 42 H 6.196079 7.014364 4.497941 5.229187 4.223836 43 H 6.849707 5.676364 6.556605 8.259961 9.370431 44 H 7.089789 8.242456 3.651737 4.471449 6.714667 45 H 7.968666 6.712065 7.407854 9.222106 11.204175 46 H 5.511408 4.978034 4.227745 5.849171 9.409818 47 H 9.698678 8.516842 8.751701 10.635852 13.286643 48 H 7.819792 7.242007 6.308719 7.905747 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431049 7.577736 0.000000 44 H 5.418920 4.165960 9.274568 0.000000 45 H 11.589058 9.329943 2.284358 10.236984 0.000000 46 H 8.332396 7.915533 4.775631 7.386266 4.298247 47 H 13.104332 11.234535 4.719090 11.424038 2.460388 48 H 10.350172 10.114578 6.331468 8.977042 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212238670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669365722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 573. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000790 -0.000000808 -0.000001147 2 9 0.000000648 -0.000000945 0.000000774 3 9 -0.000000661 0.000000905 0.000002131 4 8 -0.000000474 0.000000649 0.000000321 5 7 0.000000236 -0.000000274 0.000001933 6 7 0.000000042 0.000000114 -0.000001058 7 7 -0.000000439 -0.000000346 0.000001718 8 7 -0.000000233 -0.000000761 0.000002842 9 7 -0.000000668 0.000000840 -0.000002690 10 6 -0.000000007 0.000000043 0.000000660 11 6 0.000000197 -0.000000202 -0.000000585 12 6 0.000000534 -0.000000591 0.000000947 13 6 -0.000000125 0.000000335 0.000000849 14 6 -0.000000416 0.000000435 -0.000001105 15 6 0.000000370 -0.000001109 -0.000001007 16 6 0.000000233 -0.000000239 0.000001269 17 6 -0.000000716 0.000001065 0.000001132 18 6 0.000000446 -0.000000356 -0.000001396 19 6 -0.000000099 -0.000000023 0.000001364 20 6 -0.000000881 0.000001219 0.000001650 21 6 0.000000918 -0.000000573 0.000002929 22 6 0.000001054 -0.000001958 -0.000001689 23 6 -0.000000211 0.000000751 0.000001794 24 6 0.000000194 -0.000000300 -0.000001796 25 6 0.000000560 0.000000877 0.000003881 26 6 0.000000391 -0.000000815 -0.000002319 27 6 -0.000000376 0.000000391 -0.000001456 28 6 0.000000174 -0.000000541 -0.000002365 29 6 -0.000000633 0.000000690 -0.000001813 30 6 -0.000000233 0.000000288 -0.000002279 31 6 -0.000000237 0.000000639 -0.000002648 32 1 0.000000372 -0.000000563 -0.000000491 33 1 0.000000470 -0.000000660 0.000000763 34 1 0.000000726 -0.000001163 0.000000891 35 1 -0.000000646 0.000000929 -0.000001120 36 1 -0.000000542 0.000000741 -0.000000818 37 1 -0.000000257 0.000000315 -0.000001800 38 1 -0.000000414 0.000000786 0.000001130 39 1 -0.000000918 0.000001433 0.000001109 40 1 0.000000384 -0.000000450 0.000001625 41 1 -0.000001181 0.000001828 0.000001854 42 1 0.000000818 -0.000001178 0.000002583 43 1 0.000001267 -0.000001926 -0.000001896 44 1 -0.000000405 0.000000661 0.000003526 45 1 0.000000833 -0.000001391 -0.000002517 46 1 -0.000000499 0.000000749 -0.000001167 47 1 0.000000516 -0.000000823 -0.000002901 48 1 -0.000000902 0.000001310 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003881 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000527 RMS 0.000000091 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= 3.37D-11 DEPred=-3.61D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.56911319D-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= 2.00982432D-03 Quartic linear search produced a step of -0.73888. Iteration 1 RMS(Cart)= 0.00003941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 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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 0.000039 0.000004 NO Predicted change in Energy=-3.671610D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641738 2.626068 2 9 0 -3.561108 -1.002407 1.756597 3 9 0 -6.955651 -0.902764 -1.472371 4 8 0 -0.769953 0.268944 -1.209487 5 7 0 -2.130618 1.985610 0.760062 6 7 0 1.554262 -1.071639 0.258287 7 7 0 -1.849552 2.695013 -0.354485 8 7 0 -3.718478 3.485803 0.630259 9 7 0 8.607268 0.942453 -1.740269 10 6 0 -1.496286 -0.218684 -0.105504 11 6 0 -0.874464 -1.586278 0.302046 12 6 0 -1.374063 0.792762 1.062283 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802687 -2.538970 -0.892603 15 6 0 0.487236 -1.411444 0.912908 16 6 0 -3.933903 -0.794986 0.471495 17 6 0 -3.418634 -0.215441 -1.772593 18 6 0 2.653127 -0.967866 1.079331 19 6 0 -5.274815 -0.964055 0.165433 20 6 0 -4.753960 -0.374371 -2.131856 21 6 0 -3.251880 2.459113 1.323196 22 6 0 2.408395 -1.239975 2.402978 23 6 0 -5.662020 -0.746228 -1.150354 24 6 0 3.939743 -0.572672 0.493815 25 6 0 -2.830398 3.583199 -0.386469 26 6 0 5.137021 -0.648891 1.222015 27 6 0 3.977531 -0.103062 -0.828201 28 6 0 6.339016 -0.258834 0.653331 29 6 0 5.174323 0.288171 -1.408375 30 6 0 6.362761 0.213458 -0.667792 31 6 0 7.599855 0.615103 -1.259170 32 1 0 -1.534431 -2.011544 1.065257 33 1 0 -0.322354 1.061073 1.186851 34 1 0 -1.753686 0.384207 1.997444 35 1 0 -0.131601 -2.137473 -1.653277 36 1 0 -1.793622 -2.675196 -1.333730 37 1 0 -0.427014 -3.514978 -0.574556 38 1 0 -0.980845 1.219552 -1.284098 39 1 0 -2.686655 0.069163 -2.520300 40 1 0 -5.989028 -1.252768 0.927833 41 1 0 -5.091592 -0.214708 -3.150116 42 1 0 -3.676760 2.036317 2.222528 43 1 0 3.091388 -1.215974 3.240747 44 1 0 -2.896491 4.326357 -1.168949 45 1 0 5.135851 -1.027384 2.239256 46 1 0 3.050992 -0.047882 -1.389637 47 1 0 7.261732 -0.322035 1.221105 48 1 0 5.196955 0.653389 -2.430178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998506 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330735 8.685754 3.058349 4.814237 7 N 5.872957 4.588791 6.345543 2.789691 1.350727 8 N 7.093365 4.630057 5.844644 4.735678 2.188316 9 N 9.346143 12.809369 15.674216 9.416349 11.074385 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594285 2.913394 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121672 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984759 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231270 3.618673 3.615665 2.750860 3.594155 18 C 2.537153 6.251127 9.942034 4.299519 5.631089 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881787 3.502224 5.730213 4.167887 1.341102 22 C 1.712962 6.009095 10.139892 5.042682 5.805705 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618534 11.076302 5.078463 6.592797 25 C 7.018090 5.114142 6.190377 3.988368 2.087227 26 C 4.704354 8.721709 12.391808 6.453446 7.744196 27 C 4.966228 8.020043 10.981300 4.777277 6.647903 28 C 6.078595 9.989122 13.478926 7.367909 8.762626 29 C 6.285156 9.380320 12.188466 5.947633 7.806764 30 C 6.760330 10.287816 13.389302 7.153469 8.792995 31 C 8.185125 11.673829 14.635988 8.377111 10.031833 32 H 2.798065 2.367220 6.087576 3.310515 4.052878 33 H 3.247182 3.882279 7.411393 2.563250 2.075267 34 H 3.287755 2.290738 6.384070 3.356400 2.058563 35 H 4.398903 4.967608 6.937210 2.528890 5.178811 36 H 4.822860 3.933491 5.459605 3.119502 5.120609 37 H 3.893305 4.644334 7.088924 3.852117 5.911001 38 H 5.147889 4.565160 6.343342 0.976575 2.467267 39 H 6.424913 4.494973 4.501902 2.330642 3.839625 40 H 6.968555 2.577659 2.611100 5.841445 5.040096 41 H 8.343927 5.199874 2.600570 4.761988 5.375711 42 H 5.775816 3.076412 5.748183 4.832377 2.128835 43 H 2.450049 6.819385 11.102008 6.076143 6.608576 44 H 7.960985 6.115248 6.626655 4.581093 3.128377 45 H 4.437414 8.710378 12.648958 6.960806 8.004231 46 H 4.891118 7.384428 10.043435 3.838288 5.967024 47 H 6.783149 10.857418 14.481922 8.412194 9.682666 48 H 7.108835 9.847558 12.289216 6.102612 8.102207 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692846 12.806718 0.000000 10 C 3.188372 2.945577 4.382090 10.300606 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563354 2.419066 3.596581 10.368398 1.549739 13 C 4.629671 3.311498 4.123615 11.727962 1.531760 14 C 3.005464 5.364707 6.864316 10.069066 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499268 4.148115 4.289146 12.852687 2.570415 17 C 5.439416 3.597748 4.422986 12.081560 2.544528 18 C 1.375640 5.978848 7.786795 6.859392 4.379809 19 C 6.830555 5.039000 4.737033 14.141383 3.860864 20 C 6.781787 4.584295 4.858235 13.431671 3.839634 21 C 6.057989 2.199269 1.323619 12.341979 3.506265 22 C 2.314645 6.420113 7.938141 7.768881 4.752057 23 C 7.359680 5.197159 4.985782 14.380967 4.327049 24 C 2.448461 6.701740 8.668228 5.391894 5.480410 25 C 6.427167 1.323615 1.353480 11.816367 4.038950 26 C 3.734120 7.904382 9.791105 4.832196 6.778506 27 C 2.826806 6.481399 8.616009 4.833159 5.522529 28 C 4.869352 8.763193 10.732009 3.509612 7.872064 29 C 4.210901 7.499226 9.667615 3.510463 6.815526 30 C 5.062683 8.584775 10.678228 2.592191 7.890977 31 C 6.457319 9.717807 11.828589 1.163398 9.206841 32 H 3.327859 4.926119 5.931282 10.929370 2.141607 33 H 2.988708 2.716212 4.209842 9.397885 2.164734 34 H 4.010819 3.298573 3.917844 11.028667 2.202753 35 H 2.762647 5.290665 7.049925 9.266140 2.817750 36 H 4.039089 5.459047 6.746868 11.019581 2.762498 37 H 3.254072 6.374640 7.829192 10.141293 3.496985 38 H 3.749036 1.948286 4.036742 9.602957 1.929582 39 H 5.196860 3.505223 4.760684 11.354461 2.707596 40 H 7.575112 5.862130 5.262889 14.999654 4.724600 41 H 7.517907 5.176182 5.465388 13.819749 4.711254 42 H 6.393843 3.227006 2.153619 12.953673 3.906307 43 H 3.358371 7.254957 8.677305 7.739138 5.765304 44 H 7.140348 2.102550 2.149265 12.004736 4.873284 45 H 4.093162 8.329441 10.067615 5.636276 7.080758 46 H 2.450292 5.710547 7.898901 5.654725 4.728203 47 H 5.836450 9.726282 11.636741 3.489861 8.858524 48 H 4.844871 7.624302 9.842448 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834940 4.485681 17 C 3.557545 3.637756 1.395858 3.607818 4.888574 18 C 3.664766 4.395266 5.858882 4.277796 2.217102 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737414 4.794625 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498497 6.152171 4.781139 2.437327 23 C 5.073050 5.064664 2.795423 5.185893 6.520192 24 C 4.923491 5.515805 6.979308 5.317812 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670690 8.285595 6.582108 4.722027 27 C 5.198005 5.745955 6.965655 5.365471 4.114060 28 C 7.343011 7.795171 9.378955 7.654597 5.969860 29 C 6.559492 7.017131 8.230597 6.631997 5.499621 30 C 7.520443 7.949038 9.357852 7.679195 6.297676 31 C 8.893681 9.271026 10.651389 8.982497 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744124 1.088832 2.862892 4.219210 3.069578 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645037 6.478224 41 H 5.619858 5.707831 3.426486 5.375246 7.004546 42 H 4.966318 2.862693 3.708388 6.236794 5.562465 43 H 4.949856 5.359196 7.150850 5.830842 3.498378 44 H 6.419632 4.447750 4.797358 7.182834 6.978975 45 H 6.339483 6.861282 8.568468 6.881836 4.849364 46 H 4.542869 5.128324 6.104217 4.615560 3.705922 47 H 8.284967 8.708901 10.371856 8.626553 6.868450 48 H 7.024478 7.442781 8.469449 6.967854 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432158 4.094503 6.831746 4.141347 4.714050 22 C 6.644802 7.241501 1.373309 8.007151 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707784 1.467784 9.228710 9.083719 25 C 4.595904 4.086199 7.275288 5.192041 4.733797 26 C 9.103093 9.074955 2.508353 10.470054 10.447743 27 C 8.047283 7.457062 2.478026 9.345295 8.832444 28 C 10.288508 10.054787 3.777563 11.645448 11.437864 29 C 9.363062 8.615404 3.758024 10.640932 9.976632 30 C 10.408469 9.852930 4.267242 11.726635 11.228112 31 C 11.747814 11.061669 5.696007 13.049152 12.424065 32 H 2.755002 3.850922 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603004 5.447138 5.719567 34 H 2.910733 4.164710 4.700109 4.191947 5.160252 35 H 4.557897 3.809597 4.073063 5.580077 4.970288 36 H 3.372659 2.980547 5.339608 4.158629 3.833328 37 H 4.559699 4.612162 4.325551 5.527746 5.568757 38 H 3.982590 2.870653 4.855548 5.030652 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338940 4.593260 7.099259 3.973368 5.092391 43 H 7.563115 8.277381 2.219312 8.917083 9.545818 44 H 5.476809 4.611393 7.992610 5.951929 5.145312 45 H 9.243346 9.483323 2.740965 10.615400 10.832424 46 H 7.267100 6.483116 2.664671 8.519195 7.846959 47 H 11.230666 11.092512 4.655797 12.597287 12.474853 48 H 9.689688 8.684219 4.627762 10.909229 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847474 0.000000 23 C 4.711839 8.831849 0.000000 24 C 7.848505 2.536774 9.743062 0.000000 25 C 2.089060 7.647809 5.229296 7.992558 0.000000 26 C 8.946708 3.031411 11.056984 1.403410 9.163929 27 C 7.966030 3.767662 9.666354 1.403456 7.754454 28 C 9.991058 4.412899 12.145604 2.424964 9.996027 29 C 9.120053 4.950959 10.888659 2.425607 8.716482 30 C 10.072155 5.213358 12.072664 2.799705 9.795329 31 C 11.306155 6.618451 13.332006 4.228497 10.879402 32 H 4.796137 4.234465 4.852520 5.688891 5.923528 33 H 3.248881 3.772371 6.102532 4.616805 3.889311 34 H 2.646588 4.486128 5.144083 5.965874 4.132300 35 H 6.302708 4.869321 5.724860 4.861528 6.450922 36 H 5.962122 5.803430 4.326552 6.374323 6.414025 37 H 6.875398 4.699031 5.950026 5.372815 7.496383 38 H 3.673158 5.579494 5.078935 5.530391 3.132636 39 H 4.561119 7.205002 3.375561 7.307941 4.113679 40 H 4.628861 8.526015 2.163879 9.961495 5.923758 41 H 5.526697 9.388176 2.146381 9.745327 5.212950 42 H 1.080777 6.913449 4.802098 8.234464 3.148975 43 H 7.577619 1.081162 9.804314 2.946045 8.441345 44 H 3.134276 8.478475 5.777509 8.573177 1.081169 45 H 9.129559 2.740623 11.320889 2.164256 9.571470 46 H 7.305524 4.027150 8.744228 2.147713 6.984401 47 H 10.875718 5.078811 13.146373 3.409895 10.940121 48 H 9.419727 5.892392 11.023348 3.410798 8.786292 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721013 4.889239 6.811802 6.127482 6.989199 34 H 7.010737 6.408475 8.228728 7.720501 8.544550 35 H 6.183977 4.658814 7.121701 5.839226 6.976733 36 H 7.659736 6.338584 8.713611 7.572276 8.678385 37 H 6.511575 5.577233 7.608504 6.821596 7.746674 38 H 6.870223 5.151955 7.714896 6.226476 7.437782 39 H 8.702324 6.877808 9.572997 7.942249 9.238211 40 H 11.146308 10.185175 12.371092 11.508812 12.540435 41 H 11.132322 9.362305 12.046866 10.424757 11.728063 42 H 9.267908 8.513053 10.394512 9.725284 10.605128 43 H 2.929416 4.310472 4.261212 5.311818 5.293565 44 H 9.747160 8.184622 10.470877 9.027863 10.144005 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303210 3.305282 0.000000 34 H 9.906946 2.580051 1.778741 0.000000 35 H 8.216289 3.061735 4.281753 4.724171 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053004 2.485091 4.904462 4.855810 1.774381 38 H 8.601999 4.033102 2.562091 3.473269 3.482402 39 H 10.377899 4.302695 4.507413 4.623818 3.485580 40 H 13.889912 4.520847 6.126348 4.664963 6.461755 41 H 12.858348 5.800982 6.571342 6.164227 5.526216 42 H 11.887141 4.723773 3.643593 2.545259 6.708990 43 H 6.627848 5.173382 4.588798 5.251773 5.931972 44 H 11.133500 6.856812 4.778918 5.183878 7.047006 45 H 4.583455 6.843939 5.938115 7.036816 6.643054 46 H 4.598774 5.559548 4.387201 5.894399 3.816385 47 H 2.672886 8.958304 7.709249 9.076301 8.137523 48 H 2.673323 8.039371 6.611495 8.245465 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662399 2.400288 0.000000 40 H 4.973872 6.189570 6.007237 4.954067 0.000000 41 H 4.497762 6.267662 4.736811 2.502194 4.302630 42 H 6.196091 7.014372 4.497943 5.229190 4.223849 43 H 6.849707 5.676364 6.556606 8.259965 9.370426 44 H 7.089797 8.242461 3.651739 4.471453 6.714679 45 H 7.968633 6.712014 7.407882 9.222115 11.204176 46 H 5.511459 4.978115 4.227675 5.849162 9.409802 47 H 9.698659 8.516813 8.751721 10.635862 13.286644 48 H 7.819836 7.242074 6.308664 7.905741 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431051 7.577730 0.000000 44 H 5.418927 4.165960 9.274564 0.000000 45 H 11.589063 9.329987 2.284378 10.237037 0.000000 46 H 8.332395 7.915445 4.775617 7.386151 4.298246 47 H 13.104340 11.234558 4.719095 11.424072 2.460390 48 H 10.350174 10.114493 6.331454 8.976929 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215367542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672494670 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2575 166. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1627. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000956 -0.000001352 -0.000001147 2 9 0.000000643 -0.000000945 0.000000802 3 9 -0.000000591 0.000000911 0.000002151 4 8 -0.000000434 0.000000670 0.000000466 5 7 0.000000350 -0.000000390 0.000002158 6 7 0.000000081 -0.000000085 -0.000001170 7 7 -0.000000128 0.000000049 0.000002058 8 7 0.000000212 -0.000000546 0.000003273 9 7 -0.000000650 0.000000831 -0.000002708 10 6 -0.000000053 0.000000044 0.000000475 11 6 0.000000078 -0.000000224 -0.000000549 12 6 0.000000386 -0.000000602 0.000000991 13 6 -0.000000216 0.000000285 0.000000899 14 6 -0.000000385 0.000000512 -0.000001111 15 6 0.000000365 -0.000000608 -0.000000970 16 6 0.000000201 -0.000000204 0.000001031 17 6 -0.000000627 0.000001028 0.000001260 18 6 0.000000353 -0.000000584 -0.000001510 19 6 0.000000104 -0.000000034 0.000001540 20 6 -0.000000781 0.000001265 0.000001597 21 6 0.000000573 -0.000000632 0.000002613 22 6 0.000000961 -0.000001577 -0.000001591 23 6 -0.000000455 0.000000708 0.000001755 24 6 0.000000214 -0.000000354 -0.000001771 25 6 -0.000000021 0.000000543 0.000003308 26 6 0.000000445 -0.000000722 -0.000002235 27 6 -0.000000335 0.000000314 -0.000001594 28 6 0.000000250 -0.000000502 -0.000002460 29 6 -0.000000558 0.000000707 -0.000001799 30 6 -0.000000249 0.000000268 -0.000002268 31 6 -0.000000356 0.000000613 -0.000002556 32 1 0.000000406 -0.000000593 -0.000000529 33 1 0.000000484 -0.000000664 0.000000729 34 1 0.000000803 -0.000001113 0.000000906 35 1 -0.000000646 0.000000918 -0.000001126 36 1 -0.000000526 0.000000763 -0.000000790 37 1 -0.000000260 0.000000320 -0.000001780 38 1 -0.000000447 0.000000729 0.000001087 39 1 -0.000000953 0.000001428 0.000001084 40 1 0.000000334 -0.000000449 0.000001592 41 1 -0.000001201 0.000001828 0.000001825 42 1 0.000000910 -0.000001185 0.000002541 43 1 0.000001226 -0.000001910 -0.000001849 44 1 -0.000000363 0.000000674 0.000003536 45 1 0.000000836 -0.000001332 -0.000002515 46 1 -0.000000520 0.000000726 -0.000001148 47 1 0.000000483 -0.000000802 -0.000002908 48 1 -0.000000903 0.000001277 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003536 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000028 Search for a local minimum. Step number 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= -4.87D-11 DEPred=-3.67D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.16068844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 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2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.071497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641743 2.626064 2 9 0 -3.561110 -1.002407 1.756595 3 9 0 -6.955649 -0.902760 -1.472378 4 8 0 -0.769953 0.268954 -1.209483 5 7 0 -2.130621 1.985609 0.760074 6 7 0 1.554263 -1.071635 0.258285 7 7 0 -1.849556 2.695019 -0.354468 8 7 0 -3.718491 3.485792 0.630271 9 7 0 8.607272 0.942440 -1.740275 10 6 0 -1.496286 -0.218680 -0.105502 11 6 0 -0.874464 -1.586275 0.302042 12 6 0 -1.374064 0.792761 1.062290 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802685 -2.538961 -0.892612 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794984 0.471492 17 6 0 -3.418633 -0.215433 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964053 0.165429 20 6 0 -4.753958 -0.374364 -2.131859 21 6 0 -3.251888 2.459102 1.323206 22 6 0 2.408397 -1.239984 2.402975 23 6 0 -5.662019 -0.746223 -1.150358 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583201 -0.386450 26 6 0 5.137017 -0.648850 1.222028 27 6 0 3.977540 -0.103106 -0.828218 28 6 0 6.339012 -0.258797 0.653343 29 6 0 5.174332 0.288124 -1.408393 30 6 0 6.362764 0.213451 -0.667796 31 6 0 7.599858 0.615092 -1.259175 32 1 0 -1.534430 -2.011545 1.065251 33 1 0 -0.322355 1.061074 1.186856 34 1 0 -1.753684 0.384201 1.997449 35 1 0 -0.131600 -2.137460 -1.653284 36 1 0 -1.793620 -2.675186 -1.333740 37 1 0 -0.427011 -3.514971 -0.574569 38 1 0 -0.980845 1.219562 -1.284089 39 1 0 -2.686653 0.069172 -2.520299 40 1 0 -5.989029 -1.252768 0.927826 41 1 0 -5.091589 -0.214699 -3.150119 42 1 0 -3.676770 2.036299 2.222534 43 1 0 3.091389 -1.215992 3.240744 44 1 0 -2.896500 4.326363 -1.168927 45 1 0 5.135842 -1.027306 2.239283 46 1 0 3.051005 -0.047957 -1.389664 47 1 0 7.261723 -0.321965 1.221129 48 1 0 5.196968 0.653308 -2.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998504 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330737 8.685753 3.058349 4.814239 7 N 5.872956 4.588787 6.345544 2.789693 1.350728 8 N 7.093364 4.630044 5.844632 4.735675 2.188317 9 N 9.346144 12.809373 15.674216 9.416351 11.074398 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594283 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121675 6.393141 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984759 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251131 9.942034 4.299519 5.631091 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881786 3.502212 5.730205 4.167885 1.341102 22 C 1.712961 6.009098 10.139893 5.042682 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618537 11.076302 5.078465 6.592802 25 C 7.018089 5.114135 6.190374 3.988369 2.087228 26 C 4.704354 8.721707 12.391806 6.453441 7.744181 27 C 4.966230 8.020052 10.981303 4.777288 6.647934 28 C 6.078595 9.989121 13.478924 7.367905 8.762615 29 C 6.285158 9.380328 12.188467 5.947642 7.806794 30 C 6.760332 10.287820 13.389302 7.153471 8.793005 31 C 8.185127 11.673833 14.635988 8.377113 10.031845 32 H 2.798066 2.367223 6.087576 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563248 2.075267 34 H 3.287751 2.290738 6.384074 3.356400 2.058564 35 H 4.398903 4.967611 6.937209 2.528890 5.178811 36 H 4.822860 3.933494 5.459603 3.119502 5.120609 37 H 3.893306 4.644338 7.088922 3.852117 5.911001 38 H 5.147887 4.565159 6.343342 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968557 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375714 42 H 5.775814 3.076396 5.748173 4.832374 2.128835 43 H 2.450049 6.819389 11.102009 6.076145 6.608582 44 H 7.960985 6.115241 6.626651 4.581094 3.128377 45 H 4.437414 8.710372 12.648957 6.960797 8.004199 46 H 4.891120 7.384442 10.043439 3.838309 5.967077 47 H 6.783149 10.857414 14.481919 8.412186 9.682644 48 H 7.108837 9.847570 12.289219 6.102626 8.102252 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692859 12.806738 0.000000 10 C 3.188372 2.945577 4.382086 10.300609 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368406 1.549739 13 C 4.629671 3.311498 4.123606 11.727964 1.531760 14 C 3.005464 5.364708 6.864310 10.069060 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499269 4.148113 4.289133 12.852690 2.570415 17 C 5.439415 3.597751 4.422979 12.081560 2.544528 18 C 1.375641 5.978851 7.786800 6.859393 4.379810 19 C 6.830556 5.038998 4.737019 14.141384 3.860864 20 C 6.781786 4.584297 4.858226 13.431670 3.839634 21 C 6.057990 2.199269 1.323619 12.341996 3.506261 22 C 2.314644 6.420117 7.938148 7.768883 4.752059 23 C 7.359680 5.197159 4.985770 14.380968 4.327050 24 C 2.448461 6.701745 8.668236 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816384 4.038949 26 C 3.734123 7.904366 9.791091 4.832196 6.778502 27 C 2.826802 6.481434 8.616047 4.833160 5.522539 28 C 4.869353 8.763182 10.732001 3.509612 7.872061 29 C 4.210898 7.499260 9.667653 3.510463 6.815534 30 C 5.062683 8.584785 10.678243 2.592191 7.890980 31 C 6.457319 9.717820 11.828607 1.163398 9.206844 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988709 2.716211 4.209844 9.397894 2.164734 34 H 4.010818 3.298573 3.917845 11.028673 2.202754 35 H 2.762646 5.290666 7.049921 9.266133 2.817750 36 H 4.039089 5.459048 6.746860 11.019575 2.762498 37 H 3.254072 6.374641 7.829186 10.141284 3.496985 38 H 3.749037 1.948288 4.036741 9.602963 1.929582 39 H 5.196858 3.505229 4.760681 11.354460 2.707596 40 H 7.575113 5.862127 5.262874 14.999656 4.724600 41 H 7.517905 5.176186 5.465381 13.819747 4.711254 42 H 6.393843 3.227006 2.153618 12.953689 3.906302 43 H 3.358371 7.254964 8.677316 7.739143 5.765306 44 H 7.140350 2.102550 2.149266 12.004755 4.873283 45 H 4.093169 8.329408 10.067581 5.636275 7.080749 46 H 2.450284 5.710608 7.898961 5.654725 4.728220 47 H 5.836453 9.726259 11.636719 3.489861 8.858518 48 H 4.844866 7.624354 9.842505 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524083 3.400155 5.990750 5.397270 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153295 6.670677 8.285592 6.582118 4.722030 27 C 5.198001 5.745978 6.965662 5.365453 4.114058 28 C 7.343013 7.795162 9.378953 7.654604 5.969861 29 C 6.559488 7.017152 8.230602 6.631981 5.499620 30 C 7.520443 7.949044 9.357853 7.679191 6.297676 31 C 8.893680 9.271033 10.651391 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069576 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904353 40 H 5.163488 5.049769 3.426916 5.645038 6.478226 41 H 5.619856 5.707833 3.426486 5.375242 7.004545 42 H 4.966312 2.862692 3.708379 6.236787 5.562464 43 H 4.949855 5.359200 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339490 6.861256 8.568462 6.881858 4.849369 46 H 4.542862 5.128364 6.104228 4.615527 3.705918 47 H 8.284971 8.708885 10.371851 8.626567 6.868452 48 H 7.024472 7.442812 8.469458 6.967828 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432148 4.094498 6.831750 4.141337 4.714044 22 C 6.644804 7.241501 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387876 24 C 7.876818 7.707784 1.467784 9.228712 9.083718 25 C 4.595899 4.086200 7.275291 5.192036 4.733796 26 C 9.103091 9.074952 2.508354 10.470052 10.447740 27 C 8.047290 7.457066 2.478027 9.345300 8.832446 28 C 10.288507 10.054784 3.777564 11.645446 11.437862 29 C 9.363068 8.615407 3.758024 10.640936 9.976634 30 C 10.408472 9.852930 4.267242 11.726637 11.228112 31 C 11.747817 11.061669 5.696008 13.049154 12.424064 32 H 2.755003 3.850921 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910735 4.164713 4.700109 4.191951 5.160256 35 H 4.557898 3.809594 4.073062 5.580077 4.970285 36 H 3.372660 2.980544 5.339608 4.158630 3.833324 37 H 4.559700 4.612159 4.325550 5.527746 5.568754 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404110 1.084593 42 H 3.338927 4.593254 7.099263 3.973354 5.092383 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476804 4.611394 7.992614 5.951924 5.145311 45 H 9.243341 9.483318 2.740966 10.615397 10.832421 46 H 7.267111 6.483124 2.664670 8.519203 7.846964 47 H 11.230662 11.092507 4.655797 12.597284 12.474849 48 H 9.689698 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848512 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229293 7.992564 0.000000 26 C 8.946694 3.031409 11.056983 1.403410 9.163912 27 C 7.966063 3.767666 9.666357 1.403456 7.754491 28 C 9.991049 4.412899 12.145603 2.424965 9.996016 29 C 9.120086 4.950963 10.888661 2.425607 8.716520 30 C 10.072168 5.213360 12.072665 2.799705 9.795342 31 C 11.306170 6.618453 13.332007 4.228497 10.879417 32 H 4.796132 4.234465 4.852520 5.688891 5.923527 33 H 3.248883 3.772375 6.102532 4.616809 3.889311 34 H 2.646589 4.486128 5.144087 5.965874 4.132301 35 H 6.302704 4.869320 5.724859 4.861526 6.450922 36 H 5.962115 5.803429 4.326550 6.374322 6.414023 37 H 6.875393 4.699029 5.950025 5.372812 7.496382 38 H 3.673157 5.579495 5.078935 5.530393 3.132637 39 H 4.561117 7.205001 3.375561 7.307940 4.113682 40 H 4.628849 8.526018 2.163879 9.961498 5.923751 41 H 5.526694 9.388176 2.146381 9.745326 5.212951 42 H 1.080777 6.913454 4.802088 8.234470 3.148975 43 H 7.577628 1.081162 9.804316 2.946047 8.441354 44 H 3.134277 8.478480 5.777506 8.573184 1.081169 45 H 9.129527 2.740618 11.320887 2.164256 9.571434 46 H 7.305578 4.027155 8.744234 2.147713 6.984464 47 H 10.875697 5.078809 13.146370 3.409895 10.940096 48 H 9.419776 5.892396 11.023353 3.410798 8.786350 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385686 33 H 5.720998 4.889267 6.811792 6.127507 6.989207 34 H 7.010723 6.408493 8.228718 7.720518 8.544554 35 H 6.183988 4.658794 7.121708 5.839207 6.976728 36 H 7.659746 6.338567 8.713618 7.572260 8.678381 37 H 6.511591 5.577206 7.608515 6.821571 7.746668 38 H 6.870213 5.151975 7.714888 6.226494 7.437786 39 H 8.702320 6.877811 9.572993 7.942251 9.238210 40 H 11.146307 10.185181 12.371092 11.508818 12.540438 41 H 11.132319 9.362306 12.046863 10.424757 11.728061 42 H 9.267895 8.513084 10.394504 9.725315 10.605141 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747143 8.184662 10.470866 9.027903 10.144019 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303218 3.305283 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281753 4.724170 0.000000 36 H 9.953337 2.502550 4.741061 4.523081 1.775829 37 H 9.052996 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033101 2.562089 3.473269 3.482402 39 H 10.377898 4.302693 4.507414 4.623821 3.485575 40 H 13.889915 4.520849 6.126349 4.664966 6.461756 41 H 12.858346 5.800981 6.571343 6.164231 5.526212 42 H 11.887156 4.723766 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588805 5.251775 5.931970 44 H 11.133517 6.856811 4.778917 5.183879 7.047006 45 H 4.583454 6.843947 5.938084 7.036790 6.643077 46 H 4.598775 5.559541 4.387250 5.894432 3.816346 47 H 2.672886 8.958308 7.709229 9.076283 8.137536 48 H 2.673323 8.039365 6.611532 8.245492 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662394 2.400290 0.000000 40 H 4.973873 6.189571 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736812 2.502194 4.302630 42 H 6.196082 7.014365 4.497941 5.229187 4.223834 43 H 6.849705 5.676360 6.556610 8.259966 9.370429 44 H 7.089795 8.242460 3.651740 4.471456 6.714672 45 H 7.968654 6.712047 7.407863 9.222110 11.204174 46 H 5.511429 4.978068 4.227714 5.849169 9.409811 47 H 9.698672 8.516833 8.751706 10.635857 13.286642 48 H 7.819811 7.242036 6.308693 7.905746 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418928 4.165960 9.274573 0.000000 45 H 11.589061 9.329956 2.284363 10.237000 0.000000 46 H 8.332397 7.915495 4.775627 7.386218 4.298247 47 H 13.104336 11.234539 4.719090 11.424045 2.460389 48 H 10.350175 10.114539 6.331464 8.976992 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215105979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672232976 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 4.17D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001006 -0.000001710 -0.000001269 2 9 0.000000697 -0.000000956 0.000000859 3 9 -0.000000544 0.000000919 0.000002169 4 8 -0.000000462 0.000000728 0.000000415 5 7 0.000000215 -0.000000326 0.000001593 6 7 0.000000117 -0.000000291 -0.000001137 7 7 0.000000082 0.000000493 0.000002508 8 7 0.000000376 0.000000128 0.000003653 9 7 -0.000000651 0.000000834 -0.000002700 10 6 0.000000011 0.000000082 0.000000565 11 6 0.000000145 -0.000000109 -0.000000530 12 6 0.000000438 -0.000000561 0.000000965 13 6 -0.000000072 0.000000331 0.000000881 14 6 -0.000000342 0.000000489 -0.000001090 15 6 0.000000256 -0.000000380 -0.000000908 16 6 0.000000130 -0.000000257 0.000001163 17 6 -0.000000762 0.000001045 0.000001093 18 6 0.000000503 -0.000000722 -0.000001559 19 6 -0.000000072 -0.000000021 0.000001366 20 6 -0.000000862 0.000001214 0.000001688 21 6 0.000000547 -0.000000965 0.000002722 22 6 0.000000871 -0.000001213 -0.000001556 23 6 -0.000000329 0.000000738 0.000001739 24 6 0.000000206 -0.000000383 -0.000001825 25 6 -0.000000126 -0.000000376 0.000002771 26 6 0.000000370 -0.000000780 -0.000002324 27 6 -0.000000335 0.000000365 -0.000001423 28 6 0.000000237 -0.000000535 -0.000002417 29 6 -0.000000621 0.000000716 -0.000001811 30 6 -0.000000298 0.000000259 -0.000002253 31 6 -0.000000280 0.000000639 -0.000002614 32 1 0.000000362 -0.000000611 -0.000000503 33 1 0.000000447 -0.000000687 0.000000746 34 1 0.000000744 -0.000001130 0.000000912 35 1 -0.000000658 0.000000911 -0.000001114 36 1 -0.000000549 0.000000756 -0.000000802 37 1 -0.000000258 0.000000308 -0.000001794 38 1 -0.000000449 0.000000706 0.000001086 39 1 -0.000000925 0.000001445 0.000001103 40 1 0.000000372 -0.000000446 0.000001606 41 1 -0.000001170 0.000001826 0.000001867 42 1 0.000000816 -0.000001212 0.000002614 43 1 0.000001226 -0.000001846 -0.000001837 44 1 -0.000000383 0.000000714 0.000003564 45 1 0.000000857 -0.000001371 -0.000002516 46 1 -0.000000504 0.000000753 -0.000001157 47 1 0.000000507 -0.000000829 -0.000002926 48 1 -0.000000886 0.000001313 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003653 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000057 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= 1.73D-11 DEPred=-1.07D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-6.87910108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 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D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000278 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.782336D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641753 2.626068 2 9 0 -3.561105 -1.002399 1.756603 3 9 0 -6.955655 -0.902765 -1.472359 4 8 0 -0.769955 0.268934 -1.209494 5 7 0 -2.130611 1.985612 0.760049 6 7 0 1.554260 -1.071638 0.258289 7 7 0 -1.849545 2.695009 -0.354501 8 7 0 -3.718466 3.485811 0.630242 9 7 0 8.607263 0.942475 -1.740259 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586280 0.302049 12 6 0 -1.374060 0.792765 1.062276 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802690 -2.538977 -0.892597 15 6 0 0.487234 -1.411446 0.912910 16 6 0 -3.933903 -0.794983 0.471500 17 6 0 -3.418638 -0.215448 -1.772591 18 6 0 2.653126 -0.967870 1.079333 19 6 0 -5.274816 -0.964051 0.165442 20 6 0 -4.753965 -0.374379 -2.131851 21 6 0 -3.251870 2.459122 1.323183 22 6 0 2.408397 -1.239987 2.402978 23 6 0 -5.662023 -0.746229 -1.150345 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830389 3.583197 -0.386490 26 6 0 5.137024 -0.648920 1.222007 27 6 0 3.977524 -0.103029 -0.828188 28 6 0 6.339018 -0.258857 0.653325 29 6 0 5.174315 0.288210 -1.408359 30 6 0 6.362757 0.213469 -0.667786 31 6 0 7.599851 0.615120 -1.259162 32 1 0 -1.534433 -2.011542 1.065261 33 1 0 -0.322349 1.061074 1.186841 34 1 0 -1.753682 0.384214 1.997438 35 1 0 -0.131604 -2.137483 -1.653272 36 1 0 -1.793625 -2.675202 -1.333724 37 1 0 -0.427018 -3.514984 -0.574547 38 1 0 -0.980843 1.219544 -1.284107 39 1 0 -2.686660 0.069150 -2.520301 40 1 0 -5.989027 -1.252760 0.927845 41 1 0 -5.091599 -0.214720 -3.150111 42 1 0 -3.676751 2.036333 2.222519 43 1 0 3.091391 -1.215989 3.240746 44 1 0 -2.896481 4.326351 -1.168974 45 1 0 5.135857 -1.027441 2.239238 46 1 0 3.050981 -0.047828 -1.389615 47 1 0 7.261738 -0.322081 1.221091 48 1 0 5.196942 0.653455 -2.430152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549463 4.266678 6.301180 0.000000 5 N 4.998520 3.459428 6.050406 2.945754 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814231 7 N 5.872970 4.588793 6.345546 2.789689 1.350727 8 N 7.093379 4.630062 5.844649 4.735677 2.188316 9 N 9.346142 12.809362 15.674218 9.416346 11.074368 10 C 3.816995 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594298 2.913395 6.360299 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826775 14 C 3.952529 4.121673 6.393145 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291444 16 C 5.232140 1.354063 3.594606 3.737410 3.326685 17 C 6.231274 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251124 9.942034 4.299523 5.631087 19 C 6.550694 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139678 4.562305 21 C 5.881801 3.502229 5.730215 4.167887 1.341102 22 C 1.712962 6.009093 10.139893 5.042690 5.805713 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618529 11.076303 5.078465 6.592790 25 C 7.018104 5.114145 6.190379 3.988366 2.087227 26 C 4.704354 8.721708 12.391809 6.453453 7.744204 27 C 4.966227 8.020033 10.981300 4.777270 6.647875 28 C 6.078595 9.989120 13.478928 7.367914 8.762628 29 C 6.285155 9.380310 12.188466 5.947626 7.806735 30 C 6.760330 10.287810 13.389303 7.153468 8.792981 31 C 8.185125 11.673823 14.635990 8.377109 10.031817 32 H 2.798064 2.367218 6.087574 3.310515 4.052879 33 H 3.247198 3.882278 7.411393 2.563251 2.075267 34 H 3.287768 2.290736 6.384068 3.356400 2.058564 35 H 4.398898 4.967609 6.937214 2.528889 5.178810 36 H 4.822855 3.933494 5.459607 3.119499 5.120609 37 H 3.893294 4.644334 7.088925 3.852117 5.911001 38 H 5.147899 4.565161 6.343344 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330641 3.839624 40 H 6.968554 2.577659 2.611100 5.841445 5.040097 41 H 8.343930 5.199874 2.600570 4.761988 5.375710 42 H 5.775830 3.076417 5.748185 4.832378 2.128835 43 H 2.450050 6.819384 11.102009 6.076152 6.608587 44 H 7.960999 6.115251 6.626658 4.581090 3.128377 45 H 4.437414 8.710380 12.648959 6.960816 8.004252 46 H 4.891116 7.384414 10.043433 3.838272 5.966979 47 H 6.783150 10.857418 14.481925 8.412201 9.682677 48 H 7.108834 9.847546 12.289216 6.102600 8.102164 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692826 12.806694 0.000000 10 C 3.188369 2.945576 4.382091 10.300602 0.000000 11 C 2.483039 4.439739 5.824273 10.023413 1.556622 12 C 3.563347 2.419065 3.596581 10.368385 1.549738 13 C 4.629670 3.311498 4.123617 11.727960 1.531760 14 C 3.005468 5.364705 6.864318 10.069074 2.546435 15 C 1.297128 4.891814 6.461497 8.860876 2.528675 16 C 5.499266 4.148117 4.289150 12.852684 2.570415 17 C 5.439417 3.597749 4.422988 12.081562 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379810 19 C 6.830554 5.039003 4.737039 14.141381 3.860864 20 C 6.781787 4.584296 4.858238 13.431674 3.839634 21 C 6.057983 2.199269 1.323620 12.341959 3.506265 22 C 2.314645 6.420121 7.938149 7.768880 4.752062 23 C 7.359679 5.197161 4.985786 14.380968 4.327050 24 C 2.448461 6.701733 8.668220 5.391895 5.480409 25 C 6.427159 1.323615 1.353480 11.816344 4.038949 26 C 3.734118 7.904390 9.791113 4.832196 6.778509 27 C 2.826808 6.481368 8.615976 4.833160 5.522521 28 C 4.869351 8.763196 10.732011 3.509613 7.872066 29 C 4.210903 7.499193 9.667579 3.510463 6.815517 30 C 5.062683 8.584759 10.678209 2.592191 7.890974 31 C 6.457320 9.717789 11.828567 1.163398 9.206837 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988700 2.716212 4.209841 9.397870 2.164734 34 H 4.010813 3.298573 3.917844 11.028654 2.202753 35 H 2.762649 5.290663 7.049926 9.266148 2.817750 36 H 4.039091 5.459046 6.746870 11.019589 2.762498 37 H 3.254078 6.374639 7.829194 10.141305 3.496985 38 H 3.749033 1.948283 4.036741 9.602948 1.929583 39 H 5.196861 3.505223 4.760684 11.354464 2.707596 40 H 7.575110 5.862133 5.262895 14.999650 4.724600 41 H 7.517908 5.176184 5.465390 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953653 3.906309 43 H 3.358371 7.254968 8.677316 7.739136 5.765309 44 H 7.140340 2.102550 2.149265 12.004712 4.873283 45 H 4.093159 8.329463 10.067639 5.636277 7.080764 46 H 2.450296 5.710497 7.898851 5.654725 4.728188 47 H 5.836448 9.726294 11.636753 3.489862 8.858528 48 H 4.844873 7.624254 9.842396 3.491385 7.138901 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395265 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802088 2.524083 3.400164 5.990756 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153290 6.670695 8.285597 6.582102 4.722026 27 C 5.198007 5.745933 6.965650 5.365485 4.114061 28 C 7.343010 7.795173 9.378957 7.654594 5.969859 29 C 6.559494 7.017109 8.230591 6.632012 5.499622 30 C 7.520444 7.949027 9.357850 7.679201 6.297676 31 C 8.893682 9.271014 10.651388 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744124 1.088832 2.862890 4.219210 3.069577 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883477 2.130571 3.605703 4.904357 40 H 5.163486 5.049769 3.426916 5.645038 6.478222 41 H 5.619858 5.707830 3.426486 5.375247 7.004547 42 H 4.966320 2.862694 3.708390 6.236797 5.562466 43 H 4.949856 5.359205 7.150853 5.830839 3.498379 44 H 6.419631 4.447749 4.797358 7.182832 6.978975 45 H 6.339479 6.861298 8.568472 6.881822 4.849361 46 H 4.542873 5.128289 6.104208 4.615585 3.705924 47 H 8.284965 8.708909 10.371860 8.626546 6.868449 48 H 7.024481 7.442750 8.469441 6.967875 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432162 4.094503 6.831744 4.141351 4.714051 22 C 6.644803 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083721 25 C 4.595906 4.086199 7.275286 5.192043 4.733797 26 C 9.103093 9.074959 2.508353 10.470054 10.447746 27 C 8.047277 7.457061 2.478026 9.345290 8.832444 28 C 10.288508 10.054791 3.777563 11.645448 11.437868 29 C 9.363055 8.615403 3.758024 10.640927 9.976633 30 C 10.408466 9.852932 4.267242 11.726633 11.228115 31 C 11.747811 11.061671 5.696007 13.049150 12.424068 32 H 2.755000 3.850921 4.315681 3.987151 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719568 34 H 2.910731 4.164708 4.700107 4.191945 5.160251 35 H 4.557899 3.809600 4.073063 5.580080 4.970292 36 H 3.372662 2.980548 5.339609 4.158632 3.833329 37 H 4.559699 4.612162 4.325551 5.527746 5.568758 38 H 3.982592 2.870656 4.855549 5.030654 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338944 4.593261 7.099257 3.973371 5.092392 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476811 4.611393 7.992609 5.951932 5.145312 45 H 9.243348 9.483327 2.740964 10.615402 10.832428 46 H 7.267090 6.483112 2.664671 8.519188 7.846957 47 H 11.230668 11.092517 4.655797 12.597289 12.474857 48 H 9.689680 8.684216 4.627762 10.909223 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711842 8.831850 0.000000 24 C 7.848497 2.536773 9.743063 0.000000 25 C 2.089060 7.647818 5.229298 7.992550 0.000000 26 C 8.946715 3.031412 11.056986 1.403410 9.163937 27 C 7.966000 3.767660 9.666352 1.403456 7.754421 28 C 9.991059 4.412899 12.145606 2.424964 9.996031 29 C 9.120021 4.950958 10.888657 2.425606 8.716446 30 C 10.072139 5.213357 12.072664 2.799705 9.795312 31 C 11.306136 6.618450 13.332007 4.228497 10.879382 32 H 4.796139 4.234464 4.852518 5.688891 5.923528 33 H 3.248880 3.772379 6.102532 4.616798 3.889311 34 H 2.646589 4.486134 5.144081 5.965868 4.132300 35 H 6.302709 4.869319 5.724864 4.861530 6.450920 36 H 5.962124 5.803427 4.326554 6.374326 6.414023 37 H 6.875399 4.699025 5.950027 5.372819 7.496381 38 H 3.673157 5.579501 5.078937 5.530389 3.132634 39 H 4.561118 7.205007 3.375561 7.307944 4.113676 40 H 4.628864 8.526014 2.163880 9.961493 5.923761 41 H 5.526698 9.388179 2.146381 9.745330 5.212950 42 H 1.080777 6.913456 4.802100 8.234457 3.148975 43 H 7.577629 1.081162 9.804316 2.946043 8.441357 44 H 3.134277 8.478484 5.777512 8.573170 1.081169 45 H 9.129581 2.740625 11.320891 2.164255 9.571495 46 H 7.305479 4.027148 8.744225 2.147713 6.984349 47 H 10.875729 5.078812 13.146376 3.409895 10.940135 48 H 9.419681 5.892389 11.023346 3.410798 8.786239 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132637 8.076684 7.510989 8.385687 33 H 5.721020 4.889211 6.811804 6.127454 6.989186 34 H 7.010741 6.408455 8.228729 7.720480 8.544540 35 H 6.183970 4.658830 7.121697 5.839241 6.976739 36 H 7.659731 6.338597 8.713608 7.572290 8.678391 37 H 6.511566 5.577254 7.608500 6.821617 7.746684 38 H 6.870230 5.151938 7.714900 6.226459 7.437775 39 H 8.702329 6.877808 9.573002 7.942250 9.238214 40 H 11.146307 10.185169 12.371091 11.508807 12.540432 41 H 11.132326 9.362308 12.046871 10.424760 11.728067 42 H 9.267914 8.513026 10.394513 9.725254 10.605113 43 H 2.929417 4.310468 4.261212 5.311814 5.293563 44 H 9.747169 8.184589 10.470881 9.027825 10.143987 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303196 3.305283 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281751 4.724170 0.000000 36 H 9.953350 2.502550 4.741061 4.523081 1.775829 37 H 9.053015 2.485091 4.904462 4.855810 1.774381 38 H 8.601992 4.033102 2.562091 3.473269 3.482402 39 H 10.377903 4.302693 4.507414 4.623817 3.485583 40 H 13.889909 4.520845 6.126348 4.664961 6.461757 41 H 12.858352 5.800980 6.571343 6.164225 5.526220 42 H 11.887123 4.723777 3.643593 2.545261 6.708992 43 H 6.627846 5.173382 4.588809 5.251781 5.931969 44 H 11.133479 6.856812 4.778917 5.183878 7.047003 45 H 4.583456 6.843935 5.938135 7.036831 6.643040 46 H 4.598775 5.559552 4.387157 5.894369 3.816415 47 H 2.672886 8.958302 7.709259 9.076308 8.137515 48 H 2.673323 8.039374 6.611458 8.245437 6.065169 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120409 4.662399 2.400290 0.000000 40 H 4.973875 6.189570 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196095 7.014375 4.497943 5.229190 4.223853 43 H 6.849705 5.676357 6.556615 8.259971 9.370424 44 H 7.089794 8.242459 3.651736 4.471450 6.714683 45 H 7.968620 6.711992 7.407896 9.222120 11.204177 46 H 5.511482 4.978151 4.227644 5.849160 9.409794 47 H 9.698652 8.516802 8.751729 10.635869 13.286645 48 H 7.819856 7.242105 6.308637 7.905740 11.833668 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431056 7.577739 0.000000 44 H 5.418927 4.165960 9.274577 0.000000 45 H 11.589067 9.330008 2.284384 10.237063 0.000000 46 H 8.332396 7.915404 4.775612 7.386097 4.298246 47 H 13.104346 11.234568 4.719096 11.424086 2.460391 48 H 10.350177 10.114452 6.331449 8.976872 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214277587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671404874 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000001 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000935 -0.000001161 -0.000001058 2 9 0.000000639 -0.000000942 0.000000804 3 9 -0.000000527 0.000000916 0.000002159 4 8 -0.000000423 0.000000583 0.000000602 5 7 0.000000585 -0.000000467 0.000002400 6 7 0.000000050 0.000000004 -0.000001191 7 7 -0.000000529 -0.000000222 0.000001911 8 7 0.000000009 -0.000000915 0.000003031 9 7 -0.000000676 0.000000816 -0.000002700 10 6 -0.000000080 0.000000066 0.000000320 11 6 0.000000030 -0.000000207 -0.000000536 12 6 0.000000393 -0.000000659 0.000001040 13 6 -0.000000271 0.000000246 0.000000983 14 6 -0.000000378 0.000000524 -0.000001129 15 6 0.000000470 -0.000000833 -0.000001037 16 6 0.000000202 -0.000000173 0.000000907 17 6 -0.000000562 0.000001006 0.000001320 18 6 0.000000298 -0.000000566 -0.000001504 19 6 0.000000232 -0.000000044 0.000001634 20 6 -0.000000715 0.000001308 0.000001540 21 6 0.000000601 -0.000000414 0.000002556 22 6 0.000000946 -0.000001694 -0.000001647 23 6 -0.000000637 0.000000678 0.000001769 24 6 0.000000186 -0.000000290 -0.000001736 25 6 0.000000260 0.000001127 0.000003539 26 6 0.000000514 -0.000000787 -0.000002275 27 6 -0.000000252 0.000000415 -0.000001635 28 6 0.000000267 -0.000000437 -0.000002547 29 6 -0.000000508 0.000000671 -0.000001810 30 6 -0.000000284 0.000000248 -0.000002241 31 6 -0.000000446 0.000000588 -0.000002490 32 1 0.000000418 -0.000000567 -0.000000542 33 1 0.000000521 -0.000000680 0.000000741 34 1 0.000000823 -0.000001075 0.000000909 35 1 -0.000000646 0.000000910 -0.000001131 36 1 -0.000000520 0.000000764 -0.000000788 37 1 -0.000000258 0.000000315 -0.000001776 38 1 -0.000000497 0.000000731 0.000001071 39 1 -0.000000966 0.000001445 0.000001053 40 1 0.000000308 -0.000000449 0.000001578 41 1 -0.000001205 0.000001835 0.000001798 42 1 0.000000983 -0.000001205 0.000002511 43 1 0.000001205 -0.000001924 -0.000001812 44 1 -0.000000380 0.000000667 0.000003546 45 1 0.000000856 -0.000001315 -0.000002489 46 1 -0.000000525 0.000000696 -0.000001166 47 1 0.000000455 -0.000000788 -0.000002904 48 1 -0.000000898 0.000001254 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000074 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= 4.41D-11 DEPred=-2.78D-11 R=-1.59D+00 Trust test=-1.59D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-1.30135820D-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= 2.00982435D-03 Quartic linear search produced a step of -0.82621. Iteration 1 RMS(Cart)= 0.00003801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.702871D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641759 2.626062 2 9 0 -3.561108 -1.002403 1.756598 3 9 0 -6.955651 -0.902759 -1.472371 4 8 0 -0.769954 0.268951 -1.209486 5 7 0 -2.130617 1.985610 0.760069 6 7 0 1.554261 -1.071633 0.258286 7 7 0 -1.849551 2.695018 -0.354474 8 7 0 -3.718485 3.485796 0.630265 9 7 0 8.607269 0.942452 -1.740270 10 6 0 -1.496285 -0.218681 -0.105504 11 6 0 -0.874464 -1.586276 0.302042 12 6 0 -1.374062 0.792763 1.062286 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802687 -2.538963 -0.892612 15 6 0 0.487236 -1.411445 0.912904 16 6 0 -3.933903 -0.794982 0.471495 17 6 0 -3.418635 -0.215435 -1.772592 18 6 0 2.653128 -0.967870 1.079330 19 6 0 -5.274815 -0.964050 0.165434 20 6 0 -4.753960 -0.374366 -2.131856 21 6 0 -3.251884 2.459106 1.323201 22 6 0 2.408398 -1.239996 2.402973 23 6 0 -5.662020 -0.746223 -1.150353 24 6 0 3.939744 -0.572674 0.493815 25 6 0 -2.830402 3.583199 -0.386460 26 6 0 5.137017 -0.648854 1.222028 27 6 0 3.977538 -0.103100 -0.828214 28 6 0 6.339011 -0.258798 0.653344 29 6 0 5.174329 0.288133 -1.408389 30 6 0 6.362762 0.213457 -0.667793 31 6 0 7.599856 0.615102 -1.259171 32 1 0 -1.534431 -2.011544 1.065251 33 1 0 -0.322352 1.061074 1.186852 34 1 0 -1.753681 0.384204 1.997447 35 1 0 -0.131601 -2.137463 -1.653284 36 1 0 -1.793622 -2.675187 -1.333739 37 1 0 -0.427014 -3.514972 -0.574568 38 1 0 -0.980845 1.219560 -1.284093 39 1 0 -2.686656 0.069168 -2.520300 40 1 0 -5.989028 -1.252764 0.927833 41 1 0 -5.091593 -0.214703 -3.150116 42 1 0 -3.676765 2.036306 2.222531 43 1 0 3.091391 -1.216010 3.240742 44 1 0 -2.896496 4.326359 -1.168938 45 1 0 5.135843 -1.027314 2.239281 46 1 0 3.051003 -0.047948 -1.389659 47 1 0 7.261723 -0.321969 1.221128 48 1 0 5.196965 0.653323 -2.430201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998517 3.459421 6.050407 2.945755 0.000000 6 N 2.562240 5.330735 8.685753 3.058349 4.814235 7 N 5.872968 4.588788 6.345546 2.789692 1.350728 8 N 7.093377 4.630045 5.844633 4.735674 2.188316 9 N 9.346145 12.809369 15.674216 9.416350 11.074388 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594295 2.913393 6.360301 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121676 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832296 2.984761 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251129 9.942035 4.299522 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881798 3.502213 5.730205 4.167884 1.341102 22 C 1.712962 6.009097 10.139893 5.042688 5.805715 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618534 11.076302 5.078466 6.592798 25 C 7.018102 5.114135 6.190372 3.988366 2.087227 26 C 4.704354 8.721705 12.391807 6.453443 7.744179 27 C 4.966230 8.020049 10.981303 4.777286 6.647925 28 C 6.078596 9.989118 13.478925 7.367906 8.762612 29 C 6.285158 9.380324 12.188468 5.947641 7.806784 30 C 6.760332 10.287817 13.389302 7.153471 8.792997 31 C 8.185127 11.673830 14.635988 8.377112 10.031836 32 H 2.798064 2.367223 6.087574 3.310515 4.052878 33 H 3.247197 3.882279 7.411394 2.563248 2.075267 34 H 3.287762 2.290738 6.384074 3.356400 2.058564 35 H 4.398900 4.967612 6.937210 2.528889 5.178810 36 H 4.822856 3.933497 5.459603 3.119500 5.120609 37 H 3.893297 4.644339 7.088922 3.852117 5.911001 38 H 5.147896 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968557 2.577659 2.611099 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375714 42 H 5.775827 3.076397 5.748173 4.832374 2.128835 43 H 2.450049 6.819389 11.102010 6.076152 6.608591 44 H 7.960997 6.115241 6.626650 4.581090 3.128377 45 H 4.437414 8.710371 12.648957 6.960800 8.004200 46 H 4.891120 7.384438 10.043439 3.838306 5.967066 47 H 6.783149 10.857412 14.481920 8.412188 9.682642 48 H 7.108837 9.847566 12.289219 6.102623 8.102238 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692849 12.806726 0.000000 10 C 3.188371 2.945577 4.382085 10.300607 0.000000 11 C 2.483039 4.439739 5.824268 10.023411 1.556622 12 C 3.563350 2.419065 3.596580 10.368399 1.549739 13 C 4.629670 3.311498 4.123606 11.727963 1.531760 14 C 3.005466 5.364707 6.864310 10.069063 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499268 4.148114 4.289134 12.852688 2.570415 17 C 5.439415 3.597752 4.422979 12.081561 2.544528 18 C 1.375641 5.978852 7.786800 6.859393 4.379811 19 C 6.830555 5.039000 4.737020 14.141383 3.860864 20 C 6.781786 4.584298 4.858227 13.431671 3.839634 21 C 6.057986 2.199269 1.323619 12.341985 3.506261 22 C 2.314644 6.420124 7.938154 7.768883 4.752062 23 C 7.359679 5.197161 4.985771 14.380968 4.327050 24 C 2.448461 6.701742 8.668233 5.391895 5.480411 25 C 6.427164 1.323615 1.353480 11.816373 4.038947 26 C 3.734123 7.904364 9.791089 4.832196 6.778502 27 C 2.826802 6.481424 8.616037 4.833160 5.522536 28 C 4.869354 8.763178 10.731996 3.509613 7.872060 29 C 4.210898 7.499248 9.667641 3.510464 6.815531 30 C 5.062682 8.584777 10.678234 2.592191 7.890978 31 C 6.457319 9.717810 11.828596 1.163398 9.206841 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988704 2.716210 4.209844 9.397885 2.164734 34 H 4.010814 3.298573 3.917845 11.028665 2.202753 35 H 2.762648 5.290665 7.049920 9.266137 2.817750 36 H 4.039090 5.459046 6.746860 11.019578 2.762498 37 H 3.254075 6.374640 7.829186 10.141290 3.496985 38 H 3.749035 1.948286 4.036739 9.602958 1.929582 39 H 5.196859 3.505229 4.760680 11.354462 2.707596 40 H 7.575112 5.862129 5.262875 14.999654 4.724600 41 H 7.517906 5.176187 5.465381 13.819750 4.711254 42 H 6.393839 3.227006 2.153619 12.953679 3.906303 43 H 3.358371 7.254973 8.677325 7.739143 5.765310 44 H 7.140345 2.102550 2.149266 12.004743 4.873281 45 H 4.093169 8.329409 10.067582 5.636276 7.080751 46 H 2.450283 5.710595 7.898949 5.654725 4.728216 47 H 5.836453 9.726256 11.636716 3.489862 8.858518 48 H 4.844866 7.624339 9.842489 3.491386 7.138922 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485682 17 C 3.557543 3.637758 1.395858 3.607815 4.888574 18 C 3.664766 4.395267 5.858884 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524083 3.400155 5.990750 5.397270 22 C 3.912928 4.498505 6.152175 4.781136 2.437327 23 C 5.073049 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515805 6.979309 5.317811 3.577567 25 C 5.569847 3.465015 4.005095 6.469057 6.135270 26 C 6.153295 6.670676 8.285592 6.582119 4.722030 27 C 5.198001 5.745971 6.965660 5.365456 4.114058 28 C 7.343013 7.795159 9.378953 7.654605 5.969862 29 C 6.559488 7.017144 8.230601 6.631984 5.499619 30 C 7.520443 7.949038 9.357852 7.679193 6.297676 31 C 8.893681 9.271026 10.651390 8.982495 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883480 2.130571 3.605697 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478225 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966313 2.862693 3.708379 6.236788 5.562465 43 H 4.949855 5.359207 7.150854 5.830837 3.498378 44 H 6.419630 4.447749 4.797353 7.182830 6.978976 45 H 6.339490 6.861257 8.568463 6.881858 4.849369 46 H 4.542862 5.128355 6.104226 4.615531 3.705917 47 H 8.284971 8.708883 10.371852 8.626567 6.868453 48 H 7.024472 7.442802 8.469455 6.967832 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432148 4.094498 6.831750 4.141337 4.714044 22 C 6.644805 7.241504 1.373309 8.007152 8.521348 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876817 7.707785 1.467784 9.228711 9.083720 25 C 4.595897 4.086197 7.275292 5.192034 4.733794 26 C 9.103090 9.074953 2.508354 10.470052 10.447742 27 C 8.047288 7.457066 2.478026 9.345299 8.832447 28 C 10.288505 10.054785 3.777564 11.645446 11.437863 29 C 9.363066 8.615408 3.758024 10.640935 9.976635 30 C 10.408470 9.852931 4.267242 11.726636 11.228113 31 C 11.747815 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603006 5.447138 5.719568 34 H 2.910735 4.164713 4.700107 4.191950 5.160256 35 H 4.557899 3.809595 4.073063 5.580079 4.970287 36 H 3.372662 2.980543 5.339608 4.158631 3.833324 37 H 4.559701 4.612158 4.325550 5.527747 5.568754 38 H 3.982590 2.870655 4.855551 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338927 4.593254 7.099262 3.973355 5.092383 43 H 7.563118 8.277385 2.219313 8.917086 9.545822 44 H 5.476803 4.611391 7.992615 5.951923 5.145309 45 H 9.243341 9.483320 2.740966 10.615397 10.832423 46 H 7.267109 6.483124 2.664670 8.519202 7.846964 47 H 11.230661 11.092509 4.655797 12.597284 12.474851 48 H 9.689695 8.684224 4.627762 10.909234 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847485 0.000000 23 C 4.711832 8.831851 0.000000 24 C 7.848508 2.536775 9.743063 0.000000 25 C 2.089060 7.647822 5.229291 7.992561 0.000000 26 C 8.946692 3.031409 11.056983 1.403410 9.163911 27 C 7.966055 3.767666 9.666357 1.403456 7.754482 28 C 9.991045 4.412899 12.145603 2.424965 9.996013 29 C 9.120075 4.950963 10.888661 2.425607 8.716508 30 C 10.072160 5.213360 12.072665 2.799706 9.795334 31 C 11.306160 6.618454 13.332007 4.228498 10.879408 32 H 4.796133 4.234464 4.852518 5.688891 5.923526 33 H 3.248883 3.772382 6.102533 4.616805 3.889311 34 H 2.646589 4.486132 5.144086 5.965870 4.132300 35 H 6.302704 4.869318 5.724860 4.861527 6.450919 36 H 5.962115 5.803427 4.326551 6.374323 6.414020 37 H 6.875393 4.699024 5.950025 5.372814 7.496379 38 H 3.673156 5.579502 5.078936 5.530393 3.132635 39 H 4.561116 7.205005 3.375561 7.307942 4.113679 40 H 4.628850 8.526017 2.163879 9.961496 5.923750 41 H 5.526693 9.388178 2.146381 9.745328 5.212949 42 H 1.080777 6.913459 4.802088 8.234467 3.148975 43 H 7.577637 1.081162 9.804317 2.946046 8.441364 44 H 3.134277 8.478488 5.777504 8.573182 1.081169 45 H 9.129529 2.740618 11.320887 2.164256 9.571437 46 H 7.305567 4.027155 8.744234 2.147713 6.984451 47 H 10.875695 5.078809 13.146371 3.409895 10.940095 48 H 9.419762 5.892396 11.023352 3.410798 8.786334 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385686 33 H 5.720996 4.889258 6.811788 6.127496 6.989199 34 H 7.010720 6.408486 8.228714 7.720509 8.544548 35 H 6.183988 4.658797 7.121709 5.839211 6.976730 36 H 7.659747 6.338570 8.713619 7.572264 8.678383 37 H 6.511592 5.577211 7.608518 6.821577 7.746672 38 H 6.870214 5.151972 7.714888 6.226489 7.437784 39 H 8.702323 6.877812 9.572995 7.942252 9.238211 40 H 11.146306 10.185179 12.371090 11.508816 12.540436 41 H 11.132321 9.362308 12.046865 10.424759 11.728064 42 H 9.267893 8.513076 10.394500 9.725305 10.605133 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747143 8.184653 10.470863 9.027891 10.144011 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303210 3.305284 0.000000 34 H 9.906943 2.580052 1.778741 0.000000 35 H 8.216287 3.061734 4.281751 4.724170 0.000000 36 H 9.953340 2.502550 4.741061 4.523082 1.775829 37 H 9.053001 2.485091 4.904462 4.855809 1.774381 38 H 8.602001 4.033102 2.562089 3.473269 3.482402 39 H 10.377900 4.302691 4.507414 4.623821 3.485576 40 H 13.889913 4.520848 6.126349 4.664965 6.461757 41 H 12.858348 5.800979 6.571343 6.164231 5.526213 42 H 11.887147 4.723768 3.643597 2.545261 6.708985 43 H 6.627853 5.173381 4.588814 5.251780 5.931968 44 H 11.133507 6.856809 4.778917 5.183879 7.047002 45 H 4.583455 6.843947 5.938086 7.036790 6.643076 46 H 4.598775 5.559541 4.387238 5.894423 3.816351 47 H 2.672886 8.958309 7.709227 9.076280 8.137537 48 H 2.673324 8.039365 6.611519 8.245481 6.065122 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662393 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497757 6.267657 4.736813 2.502194 4.302630 42 H 6.196083 7.014366 4.497941 5.229186 4.223835 43 H 6.849703 5.676354 6.556618 8.259970 9.370428 44 H 7.089791 8.242457 3.651737 4.471453 6.714671 45 H 7.968653 6.712046 7.407866 9.222113 11.204172 46 H 5.511433 4.978075 4.227708 5.849170 9.409809 47 H 9.698673 8.516835 8.751707 10.635860 13.286640 48 H 7.819815 7.242044 6.308686 7.905746 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431055 7.577747 0.000000 44 H 5.418926 4.165960 9.274585 0.000000 45 H 11.589063 9.329958 2.284362 10.237004 0.000000 46 H 8.332399 7.915484 4.775627 7.386205 4.298246 47 H 13.104339 11.234536 4.719091 11.424044 2.460389 48 H 10.350177 10.114526 6.331464 8.976975 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213925122 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671052249 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 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 2831. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000993 -0.000001355 -0.000001193 2 9 0.000000652 -0.000000941 0.000000769 3 9 -0.000000613 0.000000910 0.000002139 4 8 -0.000000434 0.000000645 0.000000486 5 7 0.000000293 -0.000000483 0.000002034 6 7 0.000000076 -0.000000168 -0.000001222 7 7 -0.000000200 0.000000028 0.000002158 8 7 0.000000226 -0.000000483 0.000003253 9 7 -0.000000612 0.000000846 -0.000002720 10 6 -0.000000109 0.000000051 0.000000478 11 6 0.000000101 -0.000000135 -0.000000558 12 6 0.000000479 -0.000000613 0.000000981 13 6 -0.000000236 0.000000282 0.000000927 14 6 -0.000000379 0.000000478 -0.000001101 15 6 0.000000315 -0.000000677 -0.000000925 16 6 0.000000268 -0.000000204 0.000001046 17 6 -0.000000595 0.000001027 0.000001290 18 6 0.000000430 -0.000000648 -0.000001412 19 6 0.000000077 -0.000000035 0.000001514 20 6 -0.000000780 0.000001269 0.000001567 21 6 0.000000681 -0.000000581 0.000002624 22 6 0.000000870 -0.000001467 -0.000001589 23 6 -0.000000441 0.000000709 0.000001804 24 6 0.000000173 -0.000000311 -0.000001795 25 6 -0.000000030 0.000000531 0.000003301 26 6 0.000000577 -0.000000849 -0.000002326 27 6 -0.000000254 0.000000523 -0.000001573 28 6 0.000000253 -0.000000391 -0.000002724 29 6 -0.000000338 0.000000685 -0.000001699 30 6 -0.000000158 0.000000290 -0.000002292 31 6 -0.000000764 0.000000482 -0.000002374 32 1 0.000000392 -0.000000569 -0.000000515 33 1 0.000000504 -0.000000679 0.000000771 34 1 0.000000757 -0.000001099 0.000000884 35 1 -0.000000650 0.000000912 -0.000001124 36 1 -0.000000527 0.000000755 -0.000000801 37 1 -0.000000255 0.000000305 -0.000001793 38 1 -0.000000470 0.000000746 0.000001076 39 1 -0.000000953 0.000001448 0.000001073 40 1 0.000000340 -0.000000449 0.000001599 41 1 -0.000001195 0.000001833 0.000001820 42 1 0.000000899 -0.000001210 0.000002538 43 1 0.000001218 -0.000001872 -0.000001842 44 1 -0.000000377 0.000000675 0.000003559 45 1 0.000000842 -0.000001378 -0.000002481 46 1 -0.000000542 0.000000718 -0.000001176 47 1 0.000000423 -0.000000823 -0.000002911 48 1 -0.000000926 0.000001270 -0.000001545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000042 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= -6.00D-11 DEPred=-2.70D-11 R= 2.22D+00 Trust test= 2.22D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-3.32876274D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 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0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 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0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00006 0.00006 -2.96451 D90 0.17928 0.00000 0.00000 0.00006 0.00006 0.17934 D91 0.19229 0.00000 0.00000 0.00006 0.00006 0.19235 D92 -2.94704 0.00000 0.00000 0.00006 0.00006 -2.94698 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.733826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626068 2 9 0 -3.561106 -1.002397 1.756602 3 9 0 -6.955655 -0.902763 -1.472361 4 8 0 -0.769954 0.268935 -1.209494 5 7 0 -2.130612 1.985611 0.760052 6 7 0 1.554260 -1.071636 0.258289 7 7 0 -1.849546 2.695010 -0.354498 8 7 0 -3.718470 3.485806 0.630245 9 7 0 8.607263 0.942472 -1.740261 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302048 12 6 0 -1.374059 0.792763 1.062276 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802689 -2.538976 -0.892599 15 6 0 0.487234 -1.411446 0.912909 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274816 -0.964049 0.165441 20 6 0 -4.753964 -0.374377 -2.131852 21 6 0 -3.251872 2.459118 1.323186 22 6 0 2.408397 -1.239989 2.402977 23 6 0 -5.662023 -0.746227 -1.150346 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830390 3.583199 -0.386483 26 6 0 5.137023 -0.648911 1.222010 27 6 0 3.977526 -0.103037 -0.828191 28 6 0 6.339017 -0.258849 0.653328 29 6 0 5.174316 0.288201 -1.408363 30 6 0 6.362757 0.213468 -0.667787 31 6 0 7.599851 0.615117 -1.259163 32 1 0 -1.534433 -2.011543 1.065260 33 1 0 -0.322349 1.061073 1.186841 34 1 0 -1.753680 0.384212 1.997439 35 1 0 -0.131604 -2.137483 -1.653274 36 1 0 -1.793625 -2.675203 -1.333725 37 1 0 -0.427017 -3.514984 -0.574549 38 1 0 -0.980843 1.219545 -1.284106 39 1 0 -2.686659 0.069151 -2.520302 40 1 0 -5.989027 -1.252758 0.927843 41 1 0 -5.091598 -0.214718 -3.150113 42 1 0 -3.676752 2.036327 2.222520 43 1 0 3.091391 -1.215993 3.240745 44 1 0 -2.896482 4.326354 -1.168965 45 1 0 5.135855 -1.027423 2.239243 46 1 0 3.050984 -0.047843 -1.389621 47 1 0 7.261735 -0.322066 1.221096 48 1 0 5.196945 0.653438 -2.430159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998514 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685753 3.058347 4.814229 7 N 5.872965 4.588790 6.345544 2.789690 1.350727 8 N 7.093373 4.630056 5.844644 4.735677 2.188316 9 N 9.346142 12.809362 15.674217 9.416346 11.074369 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594292 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750859 3.594155 18 C 2.537152 6.251125 9.942034 4.299522 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881794 3.502223 5.730213 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076302 5.078464 6.592790 25 C 7.018098 5.114142 6.190379 3.988369 2.087227 26 C 4.704354 8.721707 12.391809 6.453451 7.744199 27 C 4.966227 8.020035 10.981300 4.777271 6.647880 28 C 6.078595 9.989119 13.478927 7.367912 8.762625 29 C 6.285155 9.380312 12.188466 5.947628 7.806741 30 C 6.760330 10.287811 13.389302 7.153468 8.792982 31 C 8.185125 11.673823 14.635988 8.377109 10.031818 32 H 2.798064 2.367220 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287761 2.290736 6.384070 3.356400 2.058563 35 H 4.398900 4.967610 6.937214 2.528889 5.178810 36 H 4.822856 3.933495 5.459608 3.119500 5.120610 37 H 3.893298 4.644336 7.088926 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775823 3.076410 5.748182 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076152 6.608587 44 H 7.960994 6.115248 6.626658 4.581093 3.128377 45 H 4.437415 8.710379 12.648959 6.960813 8.004244 46 H 4.891117 7.384417 10.043433 3.838276 5.966989 47 H 6.783150 10.857417 14.481923 8.412199 9.682671 48 H 7.108834 9.847548 12.289216 6.102602 8.102173 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692829 12.806699 0.000000 10 C 3.188368 2.945576 4.382089 10.300602 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368385 1.549738 13 C 4.629669 3.311497 4.123614 11.727960 1.531760 14 C 3.005468 5.364706 6.864316 10.069072 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148114 4.289144 12.852684 2.570415 17 C 5.439416 3.597749 4.422986 12.081560 2.544528 18 C 1.375640 5.978847 7.786792 6.859392 4.379809 19 C 6.830554 5.039000 4.737032 14.141380 3.860864 20 C 6.781787 4.584295 4.858235 13.431672 3.839634 21 C 6.057981 2.199269 1.323620 12.341961 3.506264 22 C 2.314645 6.420122 7.938149 7.768880 4.752062 23 C 7.359679 5.197159 4.985781 14.380967 4.327049 24 C 2.448461 6.701733 8.668221 5.391894 5.480408 25 C 6.427159 1.323615 1.353480 11.816347 4.038951 26 C 3.734119 7.904386 9.791109 4.832195 6.778508 27 C 2.826807 6.481375 8.615984 4.833159 5.522522 28 C 4.869351 8.763193 10.732008 3.509612 7.872064 29 C 4.210902 7.499201 9.667588 3.510463 6.815519 30 C 5.062683 8.584762 10.678213 2.592191 7.890974 31 C 6.457319 9.717792 11.828571 1.163398 9.206837 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988698 2.716212 4.209842 9.397870 2.164734 34 H 4.010811 3.298573 3.917844 11.028654 2.202753 35 H 2.762650 5.290664 7.049925 9.266147 2.817750 36 H 4.039092 5.459047 6.746869 11.019588 2.762499 37 H 3.254078 6.374639 7.829192 10.141303 3.496985 38 H 3.749032 1.948285 4.036742 9.602949 1.929583 39 H 5.196860 3.505224 4.760684 11.354463 2.707596 40 H 7.575110 5.862130 5.262888 14.999650 4.724600 41 H 7.517907 5.176183 5.465388 13.819752 4.711254 42 H 6.393835 3.227006 2.153618 12.953655 3.906307 43 H 3.358371 7.254969 8.677317 7.739136 5.765309 44 H 7.140340 2.102550 2.149265 12.004716 4.873284 45 H 4.093160 8.329456 10.067630 5.636276 7.080762 46 H 2.450295 5.710509 7.898863 5.654724 4.728192 47 H 5.836449 9.726289 11.636748 3.489861 8.858526 48 H 4.844872 7.624266 9.842408 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153291 6.670691 8.285596 6.582104 4.722027 27 C 5.198007 5.745936 6.965651 5.365483 4.114061 28 C 7.343011 7.795169 9.378956 7.654596 5.969859 29 C 6.559493 7.017112 8.230592 6.632009 5.499622 30 C 7.520444 7.949027 9.357850 7.679200 6.297676 31 C 8.893682 9.271014 10.651387 8.982503 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862693 3.708387 6.236794 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797359 7.182835 6.978975 45 H 6.339480 6.861291 8.568471 6.881827 4.849362 46 H 4.542872 5.128296 6.104210 4.615580 3.705924 47 H 8.284966 8.708904 10.371858 8.626549 6.868449 48 H 7.024480 7.442755 8.469442 6.967870 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432158 4.094503 6.831742 4.141347 4.714050 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083720 25 C 4.595905 4.086202 7.275285 5.192043 4.733800 26 C 9.103093 9.074957 2.508353 10.470054 10.447745 27 C 8.047278 7.457061 2.478026 9.345291 8.832444 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363057 8.615403 3.758024 10.640928 9.976632 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850921 4.315680 3.987152 4.823611 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910732 4.164709 4.700105 4.191947 5.160252 35 H 4.557900 3.809599 4.073064 5.580080 4.970291 36 H 3.372663 2.980548 5.339609 4.158633 3.833329 37 H 4.559701 4.612162 4.325552 5.527748 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338938 4.593259 7.099255 3.973366 5.092390 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476810 4.611396 7.992609 5.951931 5.145315 45 H 9.243347 9.483326 2.740964 10.615401 10.832427 46 H 7.267092 6.483113 2.664671 8.519190 7.846957 47 H 11.230666 11.092515 4.655797 12.597288 12.474856 48 H 9.689681 8.684216 4.627762 10.909224 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848497 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229299 7.992550 0.000000 26 C 8.946711 3.031412 11.056985 1.403410 9.163933 27 C 7.966006 3.767661 9.666352 1.403456 7.754428 28 C 9.991056 4.412899 12.145605 2.424964 9.996027 29 C 9.120027 4.950959 10.888657 2.425607 8.716454 30 C 10.072140 5.213358 12.072664 2.799705 9.795314 31 C 11.306138 6.618450 13.332006 4.228497 10.879384 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772379 6.102532 4.616797 3.889311 34 H 2.646589 4.486132 5.144082 5.965866 4.132300 35 H 6.302708 4.869319 5.724863 4.861531 6.450923 36 H 5.962123 5.803427 4.326555 6.374326 6.414027 37 H 6.875398 4.699025 5.950028 5.372819 7.496384 38 H 3.673158 5.579501 5.078936 5.530389 3.132637 39 H 4.561119 7.205006 3.375561 7.307943 4.113681 40 H 4.628859 8.526014 2.163880 9.961493 5.923759 41 H 5.526698 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913454 4.802097 8.234456 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478484 5.777512 8.573170 1.081169 45 H 9.129573 2.740624 11.320890 2.164255 9.571485 46 H 7.305489 4.027149 8.744225 2.147713 6.984362 47 H 10.875723 5.078811 13.146375 3.409895 10.940128 48 H 9.419691 5.892391 11.023346 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810995 6.132637 8.076684 7.510988 8.385686 33 H 5.721015 4.889215 6.811800 6.127458 6.989186 34 H 7.010736 6.408457 8.228725 7.720482 8.544539 35 H 6.183974 4.658827 7.121700 5.839239 6.976739 36 H 7.659733 6.338594 8.713610 7.572287 8.678391 37 H 6.511570 5.577249 7.608503 6.821613 7.746682 38 H 6.870227 5.151942 7.714898 6.226462 7.437776 39 H 8.702327 6.877808 9.573000 7.942249 9.238213 40 H 11.146307 10.185170 12.371091 11.508808 12.540432 41 H 11.132325 9.362307 12.046869 10.424759 11.728066 42 H 9.267910 8.513031 10.394509 9.725260 10.605114 43 H 2.929417 4.310469 4.261212 5.311816 5.293564 44 H 9.747165 8.184597 10.470878 9.027834 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303196 3.305283 0.000000 34 H 9.906933 2.580051 1.778741 0.000000 35 H 8.216296 3.061734 4.281751 4.724170 0.000000 36 H 9.953349 2.502550 4.741061 4.523081 1.775829 37 H 9.053013 2.485091 4.904461 4.855809 1.774381 38 H 8.601992 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623818 3.485581 40 H 13.889909 4.520846 6.126348 4.664962 6.461758 41 H 12.858351 5.800980 6.571343 6.164227 5.526218 42 H 11.887125 4.723773 3.643594 2.545260 6.708990 43 H 6.627846 5.173382 4.588809 5.251779 5.931969 44 H 11.133482 6.856813 4.778917 5.183879 7.047006 45 H 4.583455 6.843937 5.938127 7.036823 6.643045 46 H 4.598774 5.559551 4.387166 5.894374 3.816408 47 H 2.672886 8.958303 7.709253 9.076302 8.137518 48 H 2.673323 8.039373 6.611464 8.245441 6.065164 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014372 4.497943 5.229190 4.223847 43 H 6.849704 5.676356 6.556616 8.259971 9.370425 44 H 7.089798 8.242461 3.651739 4.471455 6.714680 45 H 7.968624 6.711999 7.407891 9.222119 11.204176 46 H 5.511477 4.978142 4.227651 5.849160 9.409796 47 H 9.698655 8.516806 8.751726 10.635866 13.286644 48 H 7.819852 7.242098 6.308643 7.905740 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418931 4.165960 9.274577 0.000000 45 H 11.589066 9.330000 2.284381 10.237054 0.000000 46 H 8.332396 7.915413 4.775615 7.386112 4.298246 47 H 13.104344 11.234562 4.719096 11.424079 2.460390 48 H 10.350176 10.114460 6.331452 8.976886 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216719822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673846958 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2953 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 3.47D-15 for 1535 433. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001018 -0.000001801 -0.000001129 2 9 0.000000679 -0.000000967 0.000000898 3 9 -0.000000419 0.000000930 0.000002198 4 8 -0.000000431 0.000000675 0.000000540 5 7 0.000000475 -0.000000445 0.000001958 6 7 0.000000110 -0.000000297 -0.000001156 7 7 -0.000000011 0.000000478 0.000002346 8 7 0.000000475 -0.000000204 0.000003601 9 7 -0.000000634 0.000000832 -0.000002720 10 6 0.000000070 0.000000105 0.000000308 11 6 0.000000060 -0.000000222 -0.000000506 12 6 0.000000360 -0.000000590 0.000001050 13 6 -0.000000119 0.000000267 0.000000996 14 6 -0.000000338 0.000000542 -0.000001087 15 6 0.000000437 -0.000000256 -0.000001010 16 6 0.000000018 -0.000000233 0.000001000 17 6 -0.000000736 0.000001024 0.000001094 18 6 0.000000333 -0.000000778 -0.000001706 19 6 0.000000136 -0.000000027 0.000001515 20 6 -0.000000785 0.000001263 0.000001655 21 6 0.000000275 -0.000000730 0.000002596 22 6 0.000000876 -0.000001169 -0.000001552 23 6 -0.000000582 0.000000699 0.000001694 24 6 0.000000206 -0.000000363 -0.000001758 25 6 -0.000000213 0.000000024 0.000002815 26 6 0.000000412 -0.000000778 -0.000002248 27 6 -0.000000339 0.000000362 -0.000001560 28 6 0.000000275 -0.000000506 -0.000002412 29 6 -0.000000643 0.000000705 -0.000001837 30 6 -0.000000258 0.000000256 -0.000002271 31 6 -0.000000325 0.000000628 -0.000002549 32 1 0.000000367 -0.000000603 -0.000000537 33 1 0.000000472 -0.000000686 0.000000726 34 1 0.000000799 -0.000001102 0.000000949 35 1 -0.000000646 0.000000918 -0.000001129 36 1 -0.000000544 0.000000775 -0.000000787 37 1 -0.000000267 0.000000329 -0.000001773 38 1 -0.000000486 0.000000677 0.000001087 39 1 -0.000000947 0.000001439 0.000001075 40 1 0.000000329 -0.000000444 0.000001575 41 1 -0.000001181 0.000001830 0.000001847 42 1 0.000000917 -0.000001235 0.000002577 43 1 0.000001212 -0.000001874 -0.000001783 44 1 -0.000000355 0.000000689 0.000003568 45 1 0.000000852 -0.000001312 -0.000002517 46 1 -0.000000500 0.000000698 -0.000001139 47 1 0.000000487 -0.000000788 -0.000002902 48 1 -0.000000891 0.000001262 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003601 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000047 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 3.05D-11 DEPred=-1.73D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-5.34273296D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 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0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.773298D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641750 2.626064 2 9 0 -3.561110 -1.002405 1.756596 3 9 0 -6.955649 -0.902760 -1.472376 4 8 0 -0.769952 0.268952 -1.209483 5 7 0 -2.130619 1.985610 0.760072 6 7 0 1.554263 -1.071637 0.258285 7 7 0 -1.849554 2.695019 -0.354471 8 7 0 -3.718488 3.485794 0.630269 9 7 0 8.607270 0.942445 -1.740273 10 6 0 -1.496285 -0.218680 -0.105502 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374063 0.792762 1.062289 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802686 -2.538962 -0.892611 15 6 0 0.487236 -1.411444 0.912905 16 6 0 -3.933904 -0.794983 0.471494 17 6 0 -3.418632 -0.215435 -1.772593 18 6 0 2.653128 -0.967868 1.079330 19 6 0 -5.274815 -0.964052 0.165430 20 6 0 -4.753957 -0.374366 -2.131858 21 6 0 -3.251887 2.459104 1.323204 22 6 0 2.408396 -1.239984 2.402975 23 6 0 -5.662019 -0.746224 -1.150357 24 6 0 3.939744 -0.572674 0.493814 25 6 0 -2.830406 3.583198 -0.386456 26 6 0 5.137018 -0.648858 1.222026 27 6 0 3.977538 -0.103099 -0.828215 28 6 0 6.339012 -0.258802 0.653341 29 6 0 5.174330 0.288133 -1.408390 30 6 0 6.362763 0.213454 -0.667795 31 6 0 7.599857 0.615096 -1.259174 32 1 0 -1.534431 -2.011544 1.065252 33 1 0 -0.322354 1.061074 1.186855 34 1 0 -1.753683 0.384203 1.997449 35 1 0 -0.131601 -2.137462 -1.653283 36 1 0 -1.793621 -2.675186 -1.333738 37 1 0 -0.427013 -3.514972 -0.574567 38 1 0 -0.980846 1.219561 -1.284091 39 1 0 -2.686653 0.069169 -2.520299 40 1 0 -5.989029 -1.252766 0.927828 41 1 0 -5.091589 -0.214702 -3.150119 42 1 0 -3.676767 2.036303 2.222534 43 1 0 3.091389 -1.215990 3.240744 44 1 0 -2.896500 4.326359 -1.168934 45 1 0 5.135844 -1.027319 2.239278 46 1 0 3.051002 -0.047945 -1.389659 47 1 0 7.261725 -0.321976 1.221125 48 1 0 5.196965 0.653323 -2.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998510 3.459421 6.050407 2.945755 0.000000 6 N 2.562240 5.330737 8.685753 3.058349 4.814239 7 N 5.872962 4.588787 6.345545 2.789692 1.350728 8 N 7.093370 4.630044 5.844634 4.735675 2.188317 9 N 9.346144 12.809372 15.674215 9.416349 11.074393 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121676 6.393140 2.825927 4.996651 15 C 1.749683 4.155506 7.832296 2.984759 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618674 3.615665 2.750860 3.594158 18 C 2.537153 6.251130 9.942034 4.299519 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562308 21 C 5.881792 3.502212 5.730206 4.167885 1.341102 22 C 1.712961 6.009098 10.139892 5.042682 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618536 11.076302 5.078464 6.592800 25 C 7.018095 5.114133 6.190370 3.988367 2.087228 26 C 4.704354 8.721707 12.391806 6.453441 7.744182 27 C 4.966230 8.020050 10.981302 4.777285 6.647928 28 C 6.078595 9.989121 13.478924 7.367905 8.762616 29 C 6.285158 9.380326 12.188466 5.947640 7.806788 30 C 6.760331 10.287819 13.389301 7.153470 8.793001 31 C 8.185127 11.673832 14.635987 8.377111 10.031841 32 H 2.798065 2.367224 6.087575 3.310515 4.052877 33 H 3.247189 3.882279 7.411394 2.563247 2.075267 34 H 3.287757 2.290739 6.384075 3.356400 2.058564 35 H 4.398902 4.967611 6.937208 2.528890 5.178811 36 H 4.822858 3.933495 5.459601 3.119501 5.120608 37 H 3.893302 4.644338 7.088921 3.852117 5.911001 38 H 5.147892 4.565158 6.343341 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577660 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375715 42 H 5.775820 3.076397 5.748175 4.832374 2.128835 43 H 2.450049 6.819388 11.102008 6.076145 6.608581 44 H 7.960991 6.115239 6.626648 4.581091 3.128377 45 H 4.437414 8.710373 12.648956 6.960798 8.004204 46 H 4.891119 7.384439 10.043437 3.838305 5.967067 47 H 6.783149 10.857415 14.481919 8.412187 9.682646 48 H 7.108837 9.847568 12.289217 6.102622 8.102242 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692854 12.806733 0.000000 10 C 3.188372 2.945577 4.382086 10.300608 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368403 1.549739 13 C 4.629671 3.311498 4.123607 11.727963 1.531760 14 C 3.005464 5.364707 6.864310 10.069062 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148113 4.289134 12.852689 2.570415 17 C 5.439415 3.597752 4.422980 12.081559 2.544528 18 C 1.375641 5.978851 7.786800 6.859393 4.379810 19 C 6.830556 5.038999 4.737020 14.141383 3.860864 20 C 6.781785 4.584298 4.858228 13.431669 3.839634 21 C 6.057991 2.199269 1.323619 12.341991 3.506261 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359679 5.197160 4.985771 14.380967 4.327050 24 C 2.448461 6.701744 8.668235 5.391895 5.480411 25 C 6.427169 1.323615 1.353480 11.816380 4.038947 26 C 3.734123 7.904368 9.791093 4.832196 6.778502 27 C 2.826803 6.481427 8.616040 4.833160 5.522537 28 C 4.869353 8.763182 10.732001 3.509612 7.872061 29 C 4.210898 7.499252 9.667646 3.510463 6.815532 30 C 5.062683 8.584782 10.678239 2.592191 7.890979 31 C 6.457319 9.717815 11.828602 1.163398 9.206842 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988710 2.716211 4.209844 9.397890 2.164734 34 H 4.010818 3.298573 3.917845 11.028670 2.202754 35 H 2.762646 5.290666 7.049921 9.266135 2.817750 36 H 4.039089 5.459047 6.746860 11.019577 2.762498 37 H 3.254072 6.374641 7.829186 10.141287 3.496985 38 H 3.749038 1.948287 4.036740 9.602961 1.929582 39 H 5.196858 3.505229 4.760682 11.354459 2.707596 40 H 7.575113 5.862128 5.262875 14.999655 4.724600 41 H 7.517905 5.176187 5.465383 13.819746 4.711254 42 H 6.393843 3.227006 2.153619 12.953685 3.906303 43 H 3.358371 7.254962 8.677314 7.739142 5.765305 44 H 7.140350 2.102550 2.149266 12.004750 4.873281 45 H 4.093168 8.329413 10.067586 5.636276 7.080751 46 H 2.450285 5.710597 7.898951 5.654725 4.728217 47 H 5.836452 9.726261 11.636722 3.489861 8.858518 48 H 4.844867 7.624343 9.842493 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515807 6.979309 5.317810 3.577567 25 C 5.569848 3.465015 4.005094 6.469057 6.135270 26 C 6.153295 6.670679 8.285592 6.582117 4.722029 27 C 5.198002 5.745973 6.965660 5.365456 4.114058 28 C 7.343013 7.795163 9.378953 7.654603 5.969861 29 C 6.559489 7.017147 8.230601 6.631984 5.499620 30 C 7.520443 7.949042 9.357852 7.679192 6.297675 31 C 8.893681 9.271030 10.651390 8.982493 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862895 4.219211 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645038 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708380 6.236788 5.562464 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419630 4.447749 4.797352 7.182830 6.978976 45 H 6.339489 6.861260 8.568463 6.881855 4.849368 46 H 4.542863 5.128357 6.104226 4.615532 3.705918 47 H 8.284970 8.708886 10.371852 8.626565 6.868452 48 H 7.024473 7.442805 8.469455 6.967832 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750251 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094499 6.831750 4.141337 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083718 25 C 4.595896 4.086196 7.275292 5.192033 4.733793 26 C 9.103091 9.074952 2.508354 10.470052 10.447740 27 C 8.047289 7.457064 2.478026 9.345299 8.832445 28 C 10.288507 10.054784 3.777563 11.645446 11.437861 29 C 9.363067 8.615406 3.758024 10.640935 9.976632 30 C 10.408471 9.852929 4.267242 11.726636 11.228111 31 C 11.747816 11.061668 5.696008 13.049153 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910736 4.164714 4.700109 4.191951 5.160257 35 H 4.557898 3.809594 4.073062 5.580077 4.970284 36 H 3.372660 2.980542 5.339608 4.158629 3.833322 37 H 4.559700 4.612157 4.325550 5.527745 5.568753 38 H 3.982589 2.870654 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338928 4.593255 7.099263 3.973356 5.092386 43 H 7.563117 8.277381 2.219313 8.917085 9.545818 44 H 5.476801 4.611390 7.992615 5.951920 5.145307 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267109 6.483122 2.664670 8.519201 7.846962 47 H 11.230662 11.092508 4.655797 12.597285 12.474849 48 H 9.689695 8.684222 4.627762 10.909234 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848511 2.536774 9.743062 0.000000 25 C 2.089060 7.647814 5.229290 7.992564 0.000000 26 C 8.946696 3.031409 11.056983 1.403410 9.163916 27 C 7.966057 3.767665 9.666356 1.403456 7.754485 28 C 9.991050 4.412899 12.145602 2.424965 9.996018 29 C 9.120079 4.950962 10.888660 2.425607 8.716513 30 C 10.072165 5.213360 12.072664 2.799705 9.795339 31 C 11.306166 6.618453 13.332006 4.228497 10.879414 32 H 4.796133 4.234465 4.852519 5.688891 5.923525 33 H 3.248883 3.772375 6.102533 4.616808 3.889312 34 H 2.646589 4.486128 5.144087 5.965873 4.132300 35 H 6.302704 4.869320 5.724858 4.861526 6.450919 36 H 5.962115 5.803429 4.326549 6.374322 6.414019 37 H 6.875393 4.699029 5.950024 5.372813 7.496379 38 H 3.673157 5.579496 5.078934 5.530394 3.132635 39 H 4.561118 7.205001 3.375561 7.307939 4.113679 40 H 4.628850 8.526017 2.163879 9.961497 5.923748 41 H 5.526695 9.388175 2.146381 9.745325 5.212948 42 H 1.080777 6.913453 4.802090 8.234469 3.148975 43 H 7.577626 1.081162 9.804315 2.946046 8.441353 44 H 3.134277 8.478480 5.777502 8.573184 1.081169 45 H 9.129532 2.740619 11.320887 2.164256 9.571441 46 H 7.305568 4.027154 8.744232 2.147713 6.984453 47 H 10.875700 5.078809 13.146370 3.409895 10.940101 48 H 9.419766 5.892396 11.023351 3.410798 8.786339 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721000 4.889261 6.811792 6.127500 6.989204 34 H 7.010724 6.408489 8.228718 7.720513 8.544552 35 H 6.183986 4.658797 7.121707 5.839210 6.976729 36 H 7.659745 6.338570 8.713617 7.572263 8.678382 37 H 6.511589 5.577211 7.608515 6.821576 7.746670 38 H 6.870215 5.151972 7.714890 6.226491 7.437785 39 H 8.702320 6.877809 9.572993 7.942250 9.238209 40 H 11.146307 10.185179 12.371092 11.508816 12.540437 41 H 11.132319 9.362305 12.046862 10.424756 11.728061 42 H 9.267897 8.513078 10.394504 9.725308 10.605137 43 H 2.929413 4.310478 4.261211 5.311824 5.293569 44 H 9.747147 8.184655 10.470868 9.027896 10.144017 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303215 3.305284 0.000000 34 H 9.906948 2.580052 1.778741 0.000000 35 H 8.216285 3.061735 4.281752 4.724171 0.000000 36 H 9.953339 2.502550 4.741061 4.523082 1.775829 37 H 9.052999 2.485090 4.904463 4.855809 1.774381 38 H 8.602003 4.033101 2.562090 3.473270 3.482402 39 H 10.377898 4.302692 4.507414 4.623822 3.485575 40 H 13.889914 4.520849 6.126349 4.664966 6.461756 41 H 12.858345 5.800980 6.571343 6.164232 5.526211 42 H 11.887152 4.723767 3.643596 2.545260 6.708985 43 H 6.627852 5.173382 4.588804 5.251773 5.931971 44 H 11.133514 6.856809 4.778918 5.183879 7.047003 45 H 4.583455 6.843946 5.938089 7.036793 6.643073 46 H 4.598775 5.559542 4.387240 5.894426 3.816352 47 H 2.672886 8.958308 7.709231 9.076285 8.137535 48 H 2.673323 8.039366 6.611524 8.245485 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662393 2.400290 0.000000 40 H 4.973872 6.189571 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736811 2.502193 4.302630 42 H 6.196082 7.014365 4.497941 5.229188 4.223836 43 H 6.849706 5.676361 6.556610 8.259965 9.370428 44 H 7.089791 8.242457 3.651737 4.471453 6.714669 45 H 7.968651 6.712043 7.407867 9.222110 11.204174 46 H 5.511434 4.978076 4.227708 5.849167 9.409809 47 H 9.698671 8.516832 8.751709 10.635857 13.286642 48 H 7.819815 7.242043 6.308688 7.905744 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418925 4.165960 9.274573 0.000000 45 H 11.589061 9.329961 2.284366 10.237008 0.000000 46 H 8.332396 7.915485 4.775625 7.386206 4.298246 47 H 13.104336 11.234541 4.719091 11.424050 2.460389 48 H 10.350173 10.114530 6.331462 8.976980 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214900830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672027830 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2212. 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 3.55D-15 for 2212. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000972 -0.000001043 -0.000001338 2 9 0.000000629 -0.000000926 0.000000692 3 9 -0.000000727 0.000000898 0.000002112 4 8 -0.000000476 0.000000682 0.000000389 5 7 0.000000281 -0.000000338 0.000001896 6 7 0.000000050 0.000000015 -0.000001246 7 7 -0.000000344 -0.000000215 0.000002132 8 7 -0.000000051 -0.000000468 0.000003051 9 7 -0.000000690 0.000000828 -0.000002680 10 6 -0.000000151 0.000000026 0.000000670 11 6 0.000000193 -0.000000157 -0.000000566 12 6 0.000000474 -0.000000553 0.000000972 13 6 -0.000000237 0.000000299 0.000000815 14 6 -0.000000418 0.000000448 -0.000001085 15 6 0.000000051 -0.000000978 -0.000000781 16 6 0.000000397 -0.000000205 0.000001173 17 6 -0.000000569 0.000001040 0.000001343 18 6 0.000000684 -0.000000496 -0.000001134 19 6 -0.000000023 -0.000000037 0.000001471 20 6 -0.000000823 0.000001251 0.000001568 21 6 0.000000947 -0.000000720 0.000002733 22 6 0.000000923 -0.000001730 -0.000001688 23 6 -0.000000285 0.000000733 0.000001809 24 6 0.000000126 -0.000000323 -0.000001844 25 6 0.000000259 0.000000620 0.000003523 26 6 0.000000447 -0.000000792 -0.000002318 27 6 -0.000000284 0.000000402 -0.000001485 28 6 0.000000221 -0.000000519 -0.000002453 29 6 -0.000000590 0.000000708 -0.000001802 30 6 -0.000000333 0.000000247 -0.000002217 31 6 -0.000000231 0.000000647 -0.000002643 32 1 0.000000419 -0.000000560 -0.000000525 33 1 0.000000456 -0.000000669 0.000000762 34 1 0.000000762 -0.000001118 0.000000847 35 1 -0.000000638 0.000000923 -0.000001144 36 1 -0.000000521 0.000000747 -0.000000811 37 1 -0.000000250 0.000000298 -0.000001805 38 1 -0.000000420 0.000000774 0.000001074 39 1 -0.000000954 0.000001436 0.000001088 40 1 0.000000351 -0.000000453 0.000001620 41 1 -0.000001198 0.000001831 0.000001825 42 1 0.000000833 -0.000001186 0.000002584 43 1 0.000001222 -0.000001908 -0.000001917 44 1 -0.000000404 0.000000691 0.000003535 45 1 0.000000850 -0.000001395 -0.000002502 46 1 -0.000000532 0.000000761 -0.000001190 47 1 0.000000496 -0.000000828 -0.000002916 48 1 -0.000000894 0.000001310 -0.000001593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003535 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000072 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= 1.36D-11 DEPred=-1.77D-11 R=-7.69D-01 Trust test=-7.69D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.26055597D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000314 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.763417D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641753 2.626069 2 9 0 -3.561103 -1.002391 1.756606 3 9 0 -6.955659 -0.902763 -1.472351 4 8 0 -0.769956 0.268926 -1.209500 5 7 0 -2.130605 1.985612 0.760041 6 7 0 1.554258 -1.071636 0.258291 7 7 0 -1.849540 2.695005 -0.354512 8 7 0 -3.718459 3.485812 0.630232 9 7 0 8.607258 0.942490 -1.740253 10 6 0 -1.496285 -0.218691 -0.105510 11 6 0 -0.874467 -1.586284 0.302049 12 6 0 -1.374055 0.792764 1.062269 13 6 0 -2.971540 -0.418628 -0.465977 14 6 0 -0.802692 -2.538983 -0.892595 15 6 0 0.487233 -1.411449 0.912910 16 6 0 -3.933903 -0.794980 0.471503 17 6 0 -3.418640 -0.215454 -1.772591 18 6 0 2.653125 -0.967872 1.079334 19 6 0 -5.274816 -0.964046 0.165448 20 6 0 -4.753968 -0.374383 -2.131848 21 6 0 -3.251863 2.459125 1.323176 22 6 0 2.408397 -1.239997 2.402977 23 6 0 -5.662025 -0.746228 -1.150339 24 6 0 3.939739 -0.572671 0.493819 25 6 0 -2.830379 3.583200 -0.386496 26 6 0 5.137024 -0.648932 1.222004 27 6 0 3.977519 -0.103011 -0.828180 28 6 0 6.339017 -0.258866 0.653323 29 6 0 5.174309 0.288232 -1.408351 30 6 0 6.362754 0.213477 -0.667782 31 6 0 7.599847 0.615131 -1.259157 32 1 0 -1.534434 -2.011542 1.065263 33 1 0 -0.322344 1.061071 1.186832 34 1 0 -1.753677 0.384216 1.997434 35 1 0 -0.131605 -2.137493 -1.653271 36 1 0 -1.793627 -2.675209 -1.333721 37 1 0 -0.427021 -3.514990 -0.574541 38 1 0 -0.980841 1.219536 -1.284115 39 1 0 -2.686663 0.069141 -2.520303 40 1 0 -5.989027 -1.252750 0.927853 41 1 0 -5.091604 -0.214727 -3.150108 42 1 0 -3.676743 2.036338 2.222513 43 1 0 3.091392 -1.216003 3.240744 44 1 0 -2.896471 4.326352 -1.168981 45 1 0 5.135859 -1.027467 2.239229 46 1 0 3.050975 -0.047800 -1.389604 47 1 0 7.261739 -0.322100 1.221085 48 1 0 5.196935 0.653489 -2.430139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998518 3.459426 6.050407 2.945755 0.000000 6 N 2.562240 5.330728 8.685753 3.058347 4.814222 7 N 5.872970 4.588791 6.345545 2.789690 1.350727 8 N 7.093377 4.630059 5.844647 4.735677 2.188316 9 N 9.346142 12.809356 15.674218 9.416344 11.074353 10 C 3.816995 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395310 3.813932 12 C 3.594296 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121676 6.393148 2.825926 4.996651 15 C 1.749683 4.155499 7.832296 2.984763 4.291442 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231273 3.618673 3.615665 2.750859 3.594155 18 C 2.537152 6.251121 9.942034 4.299524 5.631082 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562305 21 C 5.881798 3.502226 5.730215 4.167887 1.341102 22 C 1.712962 6.009092 10.139893 5.042695 5.805716 23 C 7.502191 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618525 11.076302 5.078465 6.592782 25 C 7.018103 5.114146 6.190385 3.988369 2.087227 26 C 4.704355 8.721705 12.391810 6.453455 7.744202 27 C 4.966226 8.020027 10.981299 4.777265 6.647855 28 C 6.078595 9.989116 13.478928 7.367915 8.762624 29 C 6.285154 9.380303 12.188465 5.947621 7.806715 30 C 6.760329 10.287805 13.389303 7.153466 8.792968 31 C 8.185125 11.673817 14.635990 8.377107 10.031803 32 H 2.798063 2.367219 6.087573 3.310515 4.052879 33 H 3.247198 3.882278 7.411394 2.563251 2.075267 34 H 3.287764 2.290736 6.384069 3.356400 2.058563 35 H 4.398898 4.967612 6.937218 2.528888 5.178810 36 H 4.822855 3.933498 5.459611 3.119498 5.120610 37 H 3.893294 4.644337 7.088928 3.852116 5.911001 38 H 5.147899 4.565161 6.343345 0.976575 2.467267 39 H 6.424918 4.494972 4.501902 2.330641 3.839625 40 H 6.968551 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761987 5.375711 42 H 5.775827 3.076413 5.748183 4.832377 2.128835 43 H 2.450050 6.819383 11.102009 6.076158 6.608592 44 H 7.960999 6.115252 6.626665 4.581093 3.128377 45 H 4.437415 8.710379 12.648960 6.960820 8.004258 46 H 4.891115 7.384406 10.043432 3.838263 5.966952 47 H 6.783150 10.857416 14.481925 8.412204 9.682677 48 H 7.108832 9.847538 12.289215 6.102592 8.102138 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979270 2.255649 0.000000 9 N 7.602348 10.692812 12.806678 0.000000 10 C 3.188366 2.945576 4.382090 10.300598 0.000000 11 C 2.483039 4.439738 5.824272 10.023413 1.556622 12 C 3.563339 2.419065 3.596581 10.368374 1.549738 13 C 4.629668 3.311498 4.123616 11.727957 1.531760 14 C 3.005471 5.364705 6.864318 10.069079 2.546435 15 C 1.297128 4.891813 6.461495 8.860876 2.528675 16 C 5.499264 4.148116 4.289148 12.852680 2.570415 17 C 5.439416 3.597749 4.422988 12.081561 2.544528 18 C 1.375641 5.978844 7.786788 6.859392 4.379809 19 C 6.830552 5.039001 4.737036 14.141378 3.860864 20 C 6.781787 4.584296 4.858237 13.431674 3.839634 21 C 6.057974 2.199269 1.323620 12.341942 3.506265 22 C 2.314645 6.420126 7.938152 7.768880 4.752064 23 C 7.359679 5.197160 4.985785 14.380968 4.327049 24 C 2.448461 6.701726 8.668211 5.391895 5.480406 25 C 6.427152 1.323615 1.353480 11.816326 4.038952 26 C 3.734118 7.904391 9.791112 4.832196 6.778509 27 C 2.826809 6.481349 8.615956 4.833160 5.522515 28 C 4.869350 8.763194 10.732007 3.509613 7.872065 29 C 4.210903 7.499173 9.667557 3.510463 6.815511 30 C 5.062683 8.584748 10.678196 2.592191 7.890970 31 C 6.457320 9.717776 11.828552 1.163398 9.206833 32 H 3.327859 4.926118 5.931283 10.929372 2.141607 33 H 2.988689 2.716212 4.209841 9.397856 2.164735 34 H 4.010805 3.298573 3.917844 11.028642 2.202752 35 H 2.762653 5.290663 7.049926 9.266153 2.817750 36 H 4.039094 5.459046 6.746871 11.019593 2.762498 37 H 3.254083 6.374639 7.829194 10.141313 3.496985 38 H 3.749028 1.948284 4.036741 9.602941 1.929583 39 H 5.196861 3.505224 4.760685 11.354465 2.707596 40 H 7.575108 5.862131 5.262892 14.999647 4.724600 41 H 7.517909 5.176184 5.465390 13.819756 4.711254 42 H 6.393828 3.227006 2.153618 12.953637 3.906308 43 H 3.358371 7.254975 8.677322 7.739135 5.765313 44 H 7.140334 2.102550 2.149265 12.004693 4.873286 45 H 4.093158 8.329472 10.067647 5.636277 7.080767 46 H 2.450298 5.710468 7.898822 5.654725 4.728179 47 H 5.836447 9.726296 11.636754 3.489862 8.858529 48 H 4.844874 7.624226 9.842366 3.491385 7.138893 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834944 4.485679 17 C 3.557545 3.637756 1.395858 3.607821 4.888576 18 C 3.664766 4.395259 5.858882 4.277798 2.217103 19 C 4.446224 4.371110 2.449747 4.857960 5.827528 20 C 4.737414 4.794625 2.440110 4.672668 6.149492 21 C 4.802087 2.524083 3.400164 5.990757 5.397268 22 C 3.912929 4.498506 6.152176 4.781135 2.437328 23 C 5.073050 5.064664 2.795423 5.185897 6.520191 24 C 4.923491 5.515792 6.979306 5.317817 3.577567 25 C 5.569851 3.465016 4.005105 6.469063 6.135269 26 C 6.153289 6.670694 8.285597 6.582100 4.722026 27 C 5.198008 5.745917 6.965646 5.365494 4.114062 28 C 7.343010 7.795168 9.378957 7.654594 5.969859 29 C 6.559495 7.017093 8.230588 6.632020 5.499623 30 C 7.520444 7.949017 9.357848 7.679205 6.297676 31 C 8.893683 9.271003 10.651385 8.982509 7.708060 32 H 1.094942 2.808890 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616067 34 H 2.744123 1.088832 2.862890 4.219210 3.069574 35 H 2.163088 4.183807 3.525534 1.090954 2.737770 36 H 2.169414 4.235994 2.689353 1.093208 3.441913 37 H 2.165301 4.704548 4.009217 1.093104 2.733726 38 H 3.224881 2.417079 2.704776 3.783054 3.728840 39 H 3.740342 3.883478 2.130570 3.605703 4.904357 40 H 5.163487 5.049768 3.426916 5.645042 6.478221 41 H 5.619858 5.707831 3.426486 5.375249 7.004547 42 H 4.966319 2.862694 3.708389 6.236797 5.562463 43 H 4.949856 5.359209 7.150855 5.830837 3.498379 44 H 6.419634 4.447750 4.797363 7.182836 6.978975 45 H 6.339477 6.861302 8.568474 6.881816 4.849360 46 H 4.542876 5.128267 6.104202 4.615600 3.705926 47 H 8.284964 8.708908 10.371860 8.626544 6.868448 48 H 7.024483 7.442729 8.469436 6.967886 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750255 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432160 4.094504 6.831738 4.141350 4.714052 22 C 6.644802 7.241507 1.373309 8.007150 8.521350 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876811 7.707786 1.467783 9.228707 9.083721 25 C 4.595909 4.086206 7.275282 5.192048 4.733805 26 C 9.103092 9.074960 2.508353 10.470053 10.447747 27 C 8.047272 7.457059 2.478026 9.345287 8.832444 28 C 10.288506 10.054791 3.777563 11.645447 11.437869 29 C 9.363051 8.615402 3.758024 10.640924 9.976632 30 C 10.408462 9.852931 4.267241 11.726631 11.228115 31 C 11.747807 11.061670 5.696007 13.049147 12.424068 32 H 2.754999 3.850920 4.315680 3.987151 4.823609 33 H 4.123103 4.469312 3.602996 5.447137 5.719568 34 H 2.910731 4.164708 4.700101 4.191945 5.160251 35 H 4.557902 3.809602 4.073065 5.580083 4.970295 36 H 3.372666 2.980549 5.339610 4.158637 3.833331 37 H 4.559702 4.612163 4.325553 5.527750 5.568760 38 H 3.982592 2.870657 4.855548 5.030654 4.182788 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414480 41 H 3.846172 2.167109 8.856423 3.404109 1.084593 42 H 3.338941 4.593260 7.099251 3.973369 5.092391 43 H 7.563116 8.277388 2.219312 8.917083 9.545824 44 H 5.476815 4.611400 7.992605 5.951936 5.145320 45 H 9.243348 9.483329 2.740964 10.615402 10.832429 46 H 7.267084 6.483110 2.664671 8.519184 7.846956 47 H 11.230667 11.092519 4.655796 12.597288 12.474859 48 H 9.689674 8.684213 4.627762 10.909219 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711842 8.831850 0.000000 24 C 7.848488 2.536773 9.743062 0.000000 25 C 2.089060 7.647821 5.229304 7.992541 0.000000 26 C 8.946713 3.031412 11.056986 1.403410 9.163936 27 C 7.965980 3.767660 9.666351 1.403456 7.754400 28 C 9.991054 4.412900 12.145606 2.424964 9.996026 29 C 9.119999 4.950957 10.888656 2.425606 8.716423 30 C 10.072125 5.213357 12.072664 2.799705 9.795297 31 C 11.306120 6.618450 13.332006 4.228497 10.879365 32 H 4.796139 4.234464 4.852517 5.688891 5.923531 33 H 3.248880 3.772383 6.102532 4.616789 3.889310 34 H 2.646589 4.486133 5.144081 5.965859 4.132300 35 H 6.302709 4.869318 5.724867 4.861533 6.450924 36 H 5.962126 5.803426 4.326558 6.374328 6.414029 37 H 6.875399 4.699022 5.950030 5.372823 7.496385 38 H 3.673157 5.579506 5.078938 5.530386 3.132637 39 H 4.561120 7.205010 3.375561 7.307945 4.113684 40 H 4.628863 8.526012 2.163880 9.961490 5.923764 41 H 5.526699 9.388181 2.146381 9.745331 5.212958 42 H 1.080777 6.913456 4.802098 8.234447 3.148975 43 H 7.577633 1.081162 9.804316 2.946043 8.441362 44 H 3.134277 8.478488 5.777518 8.573162 1.081169 45 H 9.129587 2.740626 11.320891 2.164255 9.571501 46 H 7.305451 4.027147 8.744222 2.147714 6.984319 47 H 10.875728 5.078812 13.146377 3.409895 10.940134 48 H 9.419654 5.892389 11.023344 3.410798 8.786208 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810993 6.132638 8.076683 7.510990 8.385687 33 H 5.721018 4.889191 6.811799 6.127434 6.989173 34 H 7.010738 6.408439 8.228723 7.720464 8.544529 35 H 6.183969 4.658840 7.121697 5.839251 6.976743 36 H 7.659729 6.338605 8.713608 7.572298 8.678395 37 H 6.511564 5.577267 7.608500 6.821630 7.746690 38 H 6.870231 5.151926 7.714899 6.226447 7.437769 39 H 8.702331 6.877808 9.573004 7.942249 9.238215 40 H 11.146305 10.185165 12.371089 11.508803 12.540429 41 H 11.132328 9.362308 12.046873 10.424762 11.728069 42 H 9.267912 8.513006 10.394507 9.725234 10.605099 43 H 2.929418 4.310466 4.261212 5.311813 5.293562 44 H 9.747169 8.184567 10.470877 9.027802 10.143973 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303182 3.305283 0.000000 34 H 9.906922 2.580052 1.778741 0.000000 35 H 8.216302 3.061734 4.281749 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523082 1.775829 37 H 9.053022 2.485091 4.904461 4.855809 1.774381 38 H 8.601984 4.033102 2.562090 3.473268 3.482401 39 H 10.377903 4.302692 4.507414 4.623817 3.485584 40 H 13.889906 4.520845 6.126347 4.664960 6.461761 41 H 12.858354 5.800979 6.571343 6.164226 5.526223 42 H 11.887108 4.723775 3.643593 2.545261 6.708991 43 H 6.627845 5.173381 4.588815 5.251782 5.931967 44 H 11.133462 6.856814 4.778916 5.183879 7.047007 45 H 4.583456 6.843933 5.938141 7.036833 6.643034 46 H 4.598775 5.559554 4.387129 5.894348 3.816432 47 H 2.672886 8.958301 7.709258 9.076305 8.137512 48 H 2.673323 8.039376 6.611433 8.245417 6.065183 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120409 4.662399 2.400292 0.000000 40 H 4.973880 6.189574 6.007239 4.954067 0.000000 41 H 4.497765 6.267664 4.736814 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229190 4.223849 43 H 6.849703 5.676352 6.556622 8.259975 9.370423 44 H 7.089801 8.242463 3.651739 4.471459 6.714686 45 H 7.968614 6.711983 7.407901 9.222123 11.204176 46 H 5.511495 4.978172 4.227625 5.849158 9.409790 47 H 9.698650 8.516798 8.751731 10.635871 13.286643 48 H 7.819867 7.242123 6.308621 7.905739 11.833663 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431058 7.577742 0.000000 44 H 5.418936 4.165960 9.274583 0.000000 45 H 11.589068 9.330013 2.284387 10.237070 0.000000 46 H 8.332396 7.915378 4.775611 7.386068 4.298246 47 H 13.104348 11.234566 4.719097 11.424087 2.460391 48 H 10.350178 10.114425 6.331448 8.976840 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217516571 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674643781 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1629. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001081 -0.000002184 -0.000001059 2 9 0.000000705 -0.000000976 0.000000960 3 9 -0.000000353 0.000000936 0.000002216 4 8 -0.000000405 0.000000682 0.000000619 5 7 0.000000404 -0.000000503 0.000001958 6 7 0.000000155 -0.000000470 -0.000001193 7 7 0.000000264 0.000000813 0.000002580 8 7 0.000000800 0.000000004 0.000003962 9 7 -0.000000642 0.000000822 -0.000002714 10 6 0.000000066 0.000000132 0.000000193 11 6 -0.000000008 -0.000000161 -0.000000497 12 6 0.000000330 -0.000000628 0.000001034 13 6 -0.000000133 0.000000271 0.000001035 14 6 -0.000000296 0.000000574 -0.000001112 15 6 0.000000607 0.000000085 -0.000001027 16 6 -0.000000055 -0.000000223 0.000000880 17 6 -0.000000726 0.000001008 0.000001111 18 6 0.000000153 -0.000000927 -0.000001915 19 6 0.000000199 -0.000000029 0.000001552 20 6 -0.000000747 0.000001271 0.000001649 21 6 0.000000051 -0.000000783 0.000002466 22 6 0.000000788 -0.000000885 -0.000001464 23 6 -0.000000689 0.000000683 0.000001694 24 6 0.000000267 -0.000000394 -0.000001748 25 6 -0.000000588 -0.000000358 0.000002396 26 6 0.000000450 -0.000000749 -0.000002273 27 6 -0.000000312 0.000000369 -0.000001585 28 6 0.000000291 -0.000000467 -0.000002524 29 6 -0.000000539 0.000000705 -0.000001803 30 6 -0.000000272 0.000000241 -0.000002251 31 6 -0.000000463 0.000000593 -0.000002479 32 1 0.000000357 -0.000000634 -0.000000528 33 1 0.000000503 -0.000000697 0.000000720 34 1 0.000000805 -0.000001084 0.000000969 35 1 -0.000000664 0.000000903 -0.000001104 36 1 -0.000000544 0.000000781 -0.000000777 37 1 -0.000000268 0.000000328 -0.000001766 38 1 -0.000000516 0.000000633 0.000001080 39 1 -0.000000951 0.000001451 0.000001067 40 1 0.000000320 -0.000000441 0.000001556 41 1 -0.000001182 0.000001831 0.000001840 42 1 0.000000958 -0.000001237 0.000002536 43 1 0.000001205 -0.000001842 -0.000001721 44 1 -0.000000332 0.000000696 0.000003586 45 1 0.000000855 -0.000001288 -0.000002503 46 1 -0.000000502 0.000000683 -0.000001127 47 1 0.000000461 -0.000000780 -0.000002917 48 1 -0.000000886 0.000001247 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003962 RMS 0.000001221 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 0.000000093 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= -5.91D-11 DEPred=-3.76D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.45447434D-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: 0.47216 0.52784 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 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-0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 -0.00000 0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 -0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 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=-4.289252D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641752 2.626066 2 9 0 -3.561107 -1.002398 1.756601 3 9 0 -6.955653 -0.902762 -1.472365 4 8 0 -0.769954 0.268941 -1.209491 5 7 0 -2.130613 1.985611 0.760058 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849547 2.695013 -0.354490 8 7 0 -3.718474 3.485803 0.630252 9 7 0 8.607265 0.942466 -1.740264 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874466 -1.586279 0.302046 12 6 0 -1.374059 0.792763 1.062280 13 6 0 -2.971538 -0.418623 -0.465977 14 6 0 -0.802689 -2.538972 -0.892603 15 6 0 0.487235 -1.411446 0.912908 16 6 0 -3.933903 -0.794981 0.471498 17 6 0 -3.418636 -0.215444 -1.772592 18 6 0 2.653126 -0.967870 1.079332 19 6 0 -5.274815 -0.964049 0.165438 20 6 0 -4.753962 -0.374374 -2.131854 21 6 0 -3.251876 2.459114 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150349 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830394 3.583198 -0.386476 26 6 0 5.137021 -0.648894 1.222015 27 6 0 3.977529 -0.103057 -0.828198 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174320 0.288180 -1.408371 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599852 0.615112 -1.259166 32 1 0 -1.534432 -2.011543 1.065257 33 1 0 -0.322349 1.061073 1.186844 34 1 0 -1.753680 0.384210 1.997442 35 1 0 -0.131603 -2.137476 -1.653277 36 1 0 -1.793624 -2.675197 -1.333730 37 1 0 -0.427017 -3.514980 -0.574555 38 1 0 -0.980844 1.219550 -1.284102 39 1 0 -2.686657 0.069156 -2.520301 40 1 0 -5.989028 -1.252759 0.927839 41 1 0 -5.091595 -0.214714 -3.150114 42 1 0 -3.676756 2.036320 2.222524 43 1 0 3.091390 -1.215995 3.240745 44 1 0 -2.896487 4.326355 -1.168957 45 1 0 5.135851 -1.027390 2.239255 46 1 0 3.050989 -0.047876 -1.389633 47 1 0 7.261732 -0.322036 1.221106 48 1 0 5.196951 0.653402 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998515 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814232 7 N 5.872967 4.588789 6.345545 2.789691 1.350727 8 N 7.093375 4.630051 5.844641 4.735676 2.188316 9 N 9.346143 12.809365 15.674216 9.416347 11.074375 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594293 2.913393 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952531 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832296 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750860 3.594157 18 C 2.537152 6.251126 9.942034 4.299522 5.631088 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881796 3.502219 5.730210 4.167886 1.341102 22 C 1.712962 6.009095 10.139892 5.042688 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592792 25 C 7.018100 5.114138 6.190376 3.988367 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744192 27 C 4.966228 8.020039 10.981300 4.777275 6.647894 28 C 6.078595 9.989119 13.478926 7.367910 8.762620 29 C 6.285156 9.380315 12.188465 5.947631 7.806754 30 C 6.760330 10.287813 13.389302 7.153468 8.792986 31 C 8.185126 11.673825 14.635988 8.377109 10.031824 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563249 2.075267 34 H 3.287761 2.290737 6.384072 3.356400 2.058564 35 H 4.398900 4.967612 6.937212 2.528889 5.178810 36 H 4.822856 3.933496 5.459605 3.119500 5.120609 37 H 3.893297 4.644338 7.088924 3.852117 5.911001 38 H 5.147896 4.565159 6.343343 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775824 3.076405 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076150 6.608585 44 H 7.960996 6.115245 6.626654 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960808 8.004230 46 H 4.891117 7.384423 10.043434 3.838285 5.967013 47 H 6.783150 10.857416 14.481922 8.412195 9.682662 48 H 7.108835 9.847553 12.289216 6.102608 8.102193 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692835 12.806708 0.000000 10 C 3.188370 2.945577 4.382088 10.300603 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563348 2.419066 3.596580 10.368389 1.549739 13 C 4.629670 3.311498 4.123611 11.727960 1.531760 14 C 3.005467 5.364706 6.864314 10.069069 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289140 12.852685 2.570415 17 C 5.439415 3.597751 4.422984 12.081560 2.544528 18 C 1.375641 5.978848 7.786795 6.859393 4.379810 19 C 6.830554 5.039000 4.737028 14.141381 3.860864 20 C 6.781786 4.584297 4.858233 13.431671 3.839634 21 C 6.057984 2.199269 1.323619 12.341969 3.506263 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985778 14.380967 4.327050 24 C 2.448461 6.701736 8.668224 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816356 4.038949 26 C 3.734120 7.904379 9.791103 4.832196 6.778506 27 C 2.826806 6.481390 8.616000 4.833160 5.522526 28 C 4.869352 8.763188 10.732005 3.509613 7.872063 29 C 4.210901 7.499215 9.667604 3.510464 6.815522 30 C 5.062683 8.584766 10.678219 2.592191 7.890975 31 C 6.457319 9.717797 11.828579 1.163398 9.206838 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988701 2.716211 4.209843 9.397874 2.164734 34 H 4.010812 3.298573 3.917844 11.028657 2.202753 35 H 2.762649 5.290665 7.049923 9.266143 2.817750 36 H 4.039091 5.459046 6.746865 11.019584 2.762498 37 H 3.254076 6.374640 7.829190 10.141299 3.496985 38 H 3.749034 1.948286 4.036741 9.602952 1.929582 39 H 5.196859 3.505227 4.760683 11.354462 2.707596 40 H 7.575111 5.862130 5.262883 14.999652 4.724600 41 H 7.517907 5.176186 5.465387 13.819751 4.711254 42 H 6.393837 3.227006 2.153618 12.953663 3.906305 43 H 3.358371 7.254967 8.677317 7.739139 5.765308 44 H 7.140343 2.102550 2.149266 12.004725 4.873283 45 H 4.093163 8.329441 10.067616 5.636277 7.080758 46 H 2.450291 5.710536 7.898890 5.654725 4.728199 47 H 5.836450 9.726278 11.636738 3.489862 8.858523 48 H 4.844870 7.624288 9.842433 3.491386 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400159 5.990753 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515800 6.979307 5.317813 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153292 6.670686 8.285595 6.582109 4.722028 27 C 5.198005 5.745947 6.965653 5.365474 4.114060 28 C 7.343011 7.795166 9.378955 7.654599 5.969860 29 C 6.559491 7.017122 8.230594 6.632001 5.499621 30 C 7.520443 7.949030 9.357850 7.679198 6.297676 31 C 8.893682 9.271018 10.651388 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783053 3.728840 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966316 2.862693 3.708384 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978976 45 H 6.339483 6.861280 8.568468 6.881836 4.849364 46 H 4.542869 5.128314 6.104214 4.615564 3.705922 47 H 8.284968 8.708897 10.371856 8.626555 6.868450 48 H 7.024477 7.442770 8.469446 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094501 6.831745 4.141343 4.714048 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083719 25 C 4.595901 4.086200 7.275288 5.192039 4.733797 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696008 13.049150 12.424065 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164711 4.700105 4.191949 5.160254 35 H 4.557900 3.809598 4.073063 5.580080 4.970289 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593258 7.099257 3.973363 5.092389 43 H 7.563116 8.277384 2.219312 8.917083 9.545821 44 H 5.476807 4.611394 7.992611 5.951927 5.145312 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267097 6.483116 2.664670 8.519193 7.846959 47 H 11.230665 11.092513 4.655797 12.597287 12.474854 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229295 7.992554 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163926 27 C 7.966021 3.767663 9.666353 1.403456 7.754445 28 C 9.991053 4.412899 12.145604 2.424964 9.996023 29 C 9.120042 4.950960 10.888658 2.425607 8.716471 30 C 10.072146 5.213358 12.072664 2.799705 9.795320 31 C 11.306145 6.618452 13.332006 4.228497 10.879392 32 H 4.796136 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772378 6.102532 4.616799 3.889311 34 H 2.646589 4.486130 5.144085 5.965867 4.132300 35 H 6.302706 4.869319 5.724862 4.861529 6.450921 36 H 5.962120 5.803427 4.326552 6.374325 6.414023 37 H 6.875396 4.699026 5.950026 5.372818 7.496381 38 H 3.673157 5.579501 5.078936 5.530390 3.132635 39 H 4.561119 7.205005 3.375561 7.307942 4.113680 40 H 4.628856 8.526015 2.163879 9.961494 5.923755 41 H 5.526697 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913454 4.802094 8.234459 3.148975 43 H 7.577629 1.081162 9.804315 2.946045 8.441357 44 H 3.134277 8.478484 5.777509 8.573174 1.081169 45 H 9.129559 2.740623 11.320889 2.164255 9.571471 46 H 7.305513 4.027151 8.744227 2.147713 6.984390 47 H 10.875714 5.078811 13.146373 3.409895 10.940118 48 H 9.419713 5.892392 11.023347 3.410798 8.786277 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810997 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889228 6.811796 6.127469 6.989190 34 H 7.010731 6.408466 8.228721 7.720490 8.544541 35 H 6.183977 4.658817 7.121702 5.839229 6.976735 36 H 7.659737 6.338586 8.713613 7.572279 8.678388 37 H 6.511577 5.577238 7.608508 6.821602 7.746679 38 H 6.870224 5.151951 7.714895 6.226470 7.437778 39 H 8.702325 6.877808 9.572998 7.942249 9.238212 40 H 11.146307 10.185173 12.371091 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267904 8.513044 10.394506 9.725273 10.605120 43 H 2.929416 4.310472 4.261212 5.311819 5.293566 44 H 9.747159 8.184614 10.470874 9.027852 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305284 0.000000 34 H 9.906936 2.580052 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523082 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623820 3.485579 40 H 13.889910 4.520847 6.126349 4.664964 6.461758 41 H 12.858349 5.800979 6.571343 6.164229 5.526216 42 H 11.887132 4.723771 3.643595 2.545260 6.708988 43 H 6.627849 5.173382 4.588808 5.251777 5.931969 44 H 11.133490 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843940 5.938114 7.036813 6.643054 46 H 4.598775 5.559547 4.387188 5.894389 3.816389 47 H 2.672886 8.958305 7.709245 9.076295 8.137524 48 H 2.673323 8.039370 6.611481 8.245453 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662396 2.400290 0.000000 40 H 4.973876 6.189572 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502194 4.302630 42 H 6.196089 7.014370 4.497942 5.229189 4.223843 43 H 6.849704 5.676357 6.556615 8.259969 9.370425 44 H 7.089794 8.242459 3.651738 4.471454 6.714676 45 H 7.968633 6.712014 7.407884 9.222116 11.204175 46 H 5.511462 4.978121 4.227669 5.849162 9.409800 47 H 9.698661 8.516815 8.751720 10.635864 13.286643 48 H 7.819839 7.242081 6.308656 7.905741 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431054 7.577739 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589064 9.329987 2.284377 10.237039 0.000000 46 H 8.332396 7.915435 4.775618 7.386141 4.298246 47 H 13.104342 11.234554 4.719095 11.424069 2.460390 48 H 10.350175 10.114481 6.331455 8.976914 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215826195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672953296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3111. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3652 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3111. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000920 -0.000001389 -0.000001145 2 9 0.000000661 -0.000000949 0.000000803 3 9 -0.000000534 0.000000918 0.000002164 4 8 -0.000000433 0.000000650 0.000000470 5 7 0.000000452 -0.000000446 0.000001963 6 7 0.000000155 -0.000000107 -0.000001101 7 7 -0.000000218 0.000000108 0.000002136 8 7 0.000000245 -0.000000409 0.000003208 9 7 -0.000000599 0.000000854 -0.000002728 10 6 -0.000000007 0.000000078 0.000000476 11 6 0.000000118 -0.000000181 -0.000000532 12 6 0.000000434 -0.000000607 0.000000994 13 6 -0.000000134 0.000000299 0.000000931 14 6 -0.000000374 0.000000489 -0.000001097 15 6 0.000000343 -0.000000641 -0.000000973 16 6 0.000000154 -0.000000239 0.000001158 17 6 -0.000000701 0.000001036 0.000001133 18 6 0.000000413 -0.000000612 -0.000001532 19 6 0.000000040 -0.000000027 0.000001456 20 6 -0.000000831 0.000001248 0.000001631 21 6 0.000000539 -0.000000612 0.000002664 22 6 0.000000955 -0.000001477 -0.000001701 23 6 -0.000000430 0.000000721 0.000001741 24 6 0.000000125 -0.000000342 -0.000001799 25 6 -0.000000006 0.000000424 0.000003312 26 6 0.000000429 -0.000000783 -0.000002323 27 6 -0.000000274 0.000000390 -0.000001499 28 6 0.000000276 -0.000000470 -0.000002544 29 6 -0.000000539 0.000000695 -0.000001764 30 6 -0.000000218 0.000000277 -0.000002282 31 6 -0.000000552 0.000000546 -0.000002466 32 1 0.000000374 -0.000000586 -0.000000517 33 1 0.000000482 -0.000000678 0.000000742 34 1 0.000000767 -0.000001119 0.000000921 35 1 -0.000000641 0.000000924 -0.000001133 36 1 -0.000000546 0.000000759 -0.000000805 37 1 -0.000000260 0.000000315 -0.000001788 38 1 -0.000000474 0.000000738 0.000001090 39 1 -0.000000936 0.000001445 0.000001078 40 1 0.000000348 -0.000000447 0.000001597 41 1 -0.000001178 0.000001831 0.000001846 42 1 0.000000879 -0.000001229 0.000002596 43 1 0.000001223 -0.000001896 -0.000001823 44 1 -0.000000371 0.000000664 0.000003568 45 1 0.000000854 -0.000001355 -0.000002487 46 1 -0.000000499 0.000000725 -0.000001159 47 1 0.000000465 -0.000000810 -0.000002909 48 1 -0.000000899 0.000001276 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003568 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000023 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= 3.87D-11 DEPred=-4.29D-11 R=-9.01D-01 Trust test=-9.01D-01 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.11651984D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12493 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 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0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.788762D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626066 2 9 0 -3.561105 -1.002395 1.756602 3 9 0 -6.955655 -0.902761 -1.472360 4 8 0 -0.769954 0.268936 -1.209494 5 7 0 -2.130610 1.985611 0.760053 6 7 0 1.554260 -1.071637 0.258288 7 7 0 -1.849545 2.695011 -0.354496 8 7 0 -3.718470 3.485804 0.630246 9 7 0 8.607263 0.942474 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374057 0.792763 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802690 -2.538975 -0.892601 15 6 0 0.487234 -1.411448 0.912908 16 6 0 -3.933903 -0.794980 0.471500 17 6 0 -3.418637 -0.215447 -1.772592 18 6 0 2.653126 -0.967871 1.079332 19 6 0 -5.274816 -0.964047 0.165442 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251871 2.459116 1.323187 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662023 -0.746226 -1.150345 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830389 3.583199 -0.386481 26 6 0 5.137021 -0.648902 1.222013 27 6 0 3.977526 -0.103046 -0.828194 28 6 0 6.339015 -0.258840 0.653331 29 6 0 5.174317 0.288193 -1.408366 30 6 0 6.362757 0.213469 -0.667787 31 6 0 7.599850 0.615119 -1.259163 32 1 0 -1.534433 -2.011543 1.065258 33 1 0 -0.322347 1.061072 1.186840 34 1 0 -1.753678 0.384211 1.997440 35 1 0 -0.131603 -2.137481 -1.653276 36 1 0 -1.793625 -2.675200 -1.333728 37 1 0 -0.427019 -3.514983 -0.574552 38 1 0 -0.980843 1.219545 -1.284106 39 1 0 -2.686659 0.069151 -2.520302 40 1 0 -5.989028 -1.252755 0.927844 41 1 0 -5.091598 -0.214717 -3.150112 42 1 0 -3.676752 2.036324 2.222521 43 1 0 3.091391 -1.216000 3.240744 44 1 0 -2.896482 4.326355 -1.168963 45 1 0 5.135853 -1.027408 2.239249 46 1 0 3.050986 -0.047858 -1.389626 47 1 0 7.261733 -0.322050 1.221102 48 1 0 5.196947 0.653424 -2.430164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998516 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685753 3.058347 4.814228 7 N 5.872967 4.588789 6.345545 2.789691 1.350727 8 N 7.093375 4.630052 5.844640 4.735676 2.188317 9 N 9.346143 12.809362 15.674217 9.416346 11.074367 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594294 2.913393 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832296 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750860 3.594157 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881796 3.502219 5.730210 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042690 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076302 5.078464 6.592788 25 C 7.018100 5.114140 6.190378 3.988368 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744193 27 C 4.966228 8.020036 10.981300 4.777273 6.647883 28 C 6.078595 9.989117 13.478926 7.367911 8.762619 29 C 6.285155 9.380312 12.188465 5.947628 7.806742 30 C 6.760330 10.287810 13.389302 7.153467 8.792980 31 C 8.185125 11.673822 14.635988 8.377108 10.031816 32 H 2.798064 2.367221 6.087573 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563249 2.075267 34 H 3.287761 2.290737 6.384072 3.356400 2.058564 35 H 4.398899 4.967612 6.937215 2.528889 5.178810 36 H 4.822856 3.933498 5.459607 3.119499 5.120609 37 H 3.893297 4.644338 7.088925 3.852117 5.911001 38 H 5.147897 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839628 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775824 3.076405 5.748179 4.832376 2.128835 43 H 2.450050 6.819385 11.102008 6.076153 6.608587 44 H 7.960996 6.115246 6.626657 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960811 8.004235 46 H 4.891117 7.384419 10.043434 3.838280 5.966997 47 H 6.783150 10.857415 14.481922 8.412197 9.682663 48 H 7.108834 9.847549 12.289216 6.102604 8.102178 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692827 12.806698 0.000000 10 C 3.188368 2.945577 4.382088 10.300601 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563344 2.419066 3.596581 10.368383 1.549739 13 C 4.629669 3.311498 4.123611 11.727959 1.531760 14 C 3.005468 5.364706 6.864314 10.069072 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148114 4.289141 12.852683 2.570415 17 C 5.439415 3.597750 4.422984 12.081560 2.544528 18 C 1.375640 5.978846 7.786792 6.859392 4.379809 19 C 6.830554 5.039000 4.737028 14.141380 3.860864 20 C 6.781786 4.584297 4.858233 13.431672 3.839634 21 C 6.057980 2.199269 1.323620 12.341960 3.506263 22 C 2.314645 6.420122 7.938150 7.768881 4.752062 23 C 7.359679 5.197160 4.985778 14.380967 4.327050 24 C 2.448461 6.701732 8.668220 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816346 4.038950 26 C 3.734120 7.904381 9.791103 4.832196 6.778506 27 C 2.826806 6.481379 8.615988 4.833160 5.522523 28 C 4.869351 8.763188 10.732003 3.509613 7.872063 29 C 4.210901 7.499203 9.667591 3.510463 6.815519 30 C 5.062683 8.584760 10.678212 2.592191 7.890973 31 C 6.457319 9.717790 11.828570 1.163398 9.206836 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988696 2.716211 4.209843 9.397867 2.164734 34 H 4.010809 3.298573 3.917844 11.028651 2.202753 35 H 2.762650 5.290664 7.049924 9.266146 2.817750 36 H 4.039092 5.459046 6.746866 11.019587 2.762498 37 H 3.254079 6.374640 7.829190 10.141304 3.496985 38 H 3.749032 1.948285 4.036740 9.602948 1.929582 39 H 5.196860 3.505227 4.760683 11.354463 2.707596 40 H 7.575110 5.862130 5.262883 14.999650 4.724600 41 H 7.517907 5.176186 5.465387 13.819753 4.711254 42 H 6.393833 3.227006 2.153618 12.953654 3.906305 43 H 3.358371 7.254970 8.677319 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004714 4.873284 45 H 4.093162 8.329447 10.067622 5.636277 7.080760 46 H 2.450293 5.710519 7.898872 5.654725 4.728194 47 H 5.836449 9.726281 11.636740 3.489862 8.858524 48 H 4.844871 7.624272 9.842415 3.491385 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802085 2.524083 3.400159 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520191 24 C 4.923491 5.515796 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153291 6.670686 8.285595 6.582107 4.722027 27 C 5.198005 5.745938 6.965651 5.365479 4.114060 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559492 7.017113 8.230592 6.632006 5.499622 30 C 7.520444 7.949025 9.357849 7.679200 6.297676 31 C 8.893682 9.271012 10.651387 8.982503 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069574 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049769 3.426916 5.645041 6.478223 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708384 6.236792 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419632 4.447750 4.797358 7.182833 6.978976 45 H 6.339481 6.861284 8.568469 6.881832 4.849363 46 H 4.542871 5.128302 6.104211 4.615573 3.705923 47 H 8.284967 8.708898 10.371856 8.626553 6.868450 48 H 7.024479 7.442758 8.469443 6.967865 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094502 6.831742 4.141344 4.714048 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083720 25 C 4.595903 4.086202 7.275285 5.192041 4.733800 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047279 7.457061 2.478026 9.345291 8.832444 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363057 8.615404 3.758024 10.640928 9.976632 30 C 10.408465 9.852930 4.267242 11.726632 11.228113 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164711 4.700103 4.191948 5.160254 35 H 4.557901 3.809599 4.073064 5.580082 4.970291 36 H 3.372664 2.980546 5.339609 4.158634 3.833327 37 H 4.559701 4.612160 4.325552 5.527748 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338934 4.593258 7.099255 3.973362 5.092388 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476808 4.611396 7.992609 5.951929 5.145315 45 H 9.243345 9.483325 2.740964 10.615399 10.832426 46 H 7.267094 6.483114 2.664671 8.519191 7.846958 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689682 8.684217 4.627762 10.909225 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848496 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229298 7.992550 0.000000 26 C 8.946705 3.031411 11.056984 1.403410 9.163927 27 C 7.966010 3.767662 9.666353 1.403456 7.754433 28 C 9.991051 4.412899 12.145604 2.424964 9.996021 29 C 9.120030 4.950959 10.888657 2.425607 8.716458 30 C 10.072139 5.213358 12.072664 2.799705 9.795313 31 C 11.306137 6.618451 13.332006 4.228497 10.879383 32 H 4.796136 4.234464 4.852517 5.688891 5.923528 33 H 3.248882 3.772380 6.102532 4.616795 3.889311 34 H 2.646589 4.486130 5.144084 5.965863 4.132300 35 H 6.302707 4.869319 5.724864 4.861530 6.450922 36 H 5.962121 5.803427 4.326554 6.374326 6.414025 37 H 6.875396 4.699025 5.950027 5.372820 7.496382 38 H 3.673157 5.579503 5.078936 5.530389 3.132636 39 H 4.561119 7.205006 3.375561 7.307943 4.113682 40 H 4.628856 8.526014 2.163880 9.961493 5.923757 41 H 5.526697 9.388179 2.146381 9.745329 5.212954 42 H 1.080777 6.913454 4.802094 8.234454 3.148975 43 H 7.577630 1.081162 9.804315 2.946044 8.441359 44 H 3.134277 8.478485 5.777511 8.573170 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571476 46 H 7.305497 4.027150 8.744226 2.147713 6.984372 47 H 10.875715 5.078811 13.146374 3.409895 10.940119 48 H 9.419697 5.892391 11.023347 3.410798 8.786259 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721009 4.889217 6.811794 6.127459 6.989183 34 H 7.010730 6.408457 8.228719 7.720482 8.544536 35 H 6.183976 4.658823 7.121701 5.839235 6.976738 36 H 7.659736 6.338591 8.713612 7.572284 8.678390 37 H 6.511575 5.577246 7.608507 6.821610 7.746683 38 H 6.870225 5.151945 7.714895 6.226464 7.437775 39 H 8.702327 6.877809 9.572999 7.942249 9.238212 40 H 11.146306 10.185171 12.371090 11.508808 12.540432 41 H 11.132324 9.362307 12.046868 10.424760 11.728066 42 H 9.267904 8.513034 10.394504 9.725262 10.605113 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747159 8.184602 10.470872 9.027838 10.143989 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303193 3.305284 0.000000 34 H 9.906930 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281750 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053014 2.485091 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302692 4.507414 4.623819 3.485580 40 H 13.889908 4.520847 6.126348 4.664963 6.461760 41 H 12.858351 5.800978 6.571343 6.164229 5.526218 42 H 11.887123 4.723771 3.643595 2.545261 6.708988 43 H 6.627848 5.173381 4.588810 5.251778 5.931968 44 H 11.133481 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938119 7.036815 6.643049 46 H 4.598775 5.559549 4.387172 5.894378 3.816400 47 H 2.672886 8.958304 7.709245 9.076295 8.137521 48 H 2.673323 8.039372 6.611467 8.245443 6.065159 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662396 2.400291 0.000000 40 H 4.973878 6.189573 6.007238 4.954067 0.000000 41 H 4.497760 6.267660 4.736813 2.502194 4.302630 42 H 6.196090 7.014370 4.497942 5.229189 4.223842 43 H 6.849704 5.676356 6.556618 8.259971 9.370424 44 H 7.089796 8.242460 3.651738 4.471457 6.714678 45 H 7.968629 6.712008 7.407887 9.222118 11.204174 46 H 5.511470 4.978134 4.227658 5.849161 9.409797 47 H 9.698659 8.516813 8.751722 10.635866 13.286642 48 H 7.819847 7.242092 6.308647 7.905741 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418932 4.165960 9.274579 0.000000 45 H 11.589065 9.329991 2.284378 10.237045 0.000000 46 H 8.332396 7.915420 4.775617 7.386122 4.298246 47 H 13.104343 11.234554 4.719095 11.424071 2.460390 48 H 10.350176 10.114465 6.331453 8.976895 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217355516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674482587 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3452 3295. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2909 1148. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000001078 -0.000001695 -0.000001294 2 9 0.000000658 -0.000000944 0.000000755 3 9 -0.000000514 0.000000917 0.000002170 4 8 -0.000000441 0.000000680 0.000000486 5 7 0.000000496 -0.000000466 0.000001766 6 7 0.000000245 -0.000000249 -0.000001243 7 7 -0.000000008 0.000000408 0.000002496 8 7 0.000000469 -0.000000034 0.000003454 9 7 -0.000000608 0.000000836 -0.000002728 10 6 -0.000000014 0.000000084 0.000000488 11 6 0.000000128 -0.000000139 -0.000000523 12 6 0.000000386 -0.000000574 0.000001005 13 6 -0.000000117 0.000000288 0.000000932 14 6 -0.000000361 0.000000492 -0.000001082 15 6 0.000000041 -0.000000433 -0.000000781 16 6 0.000000169 -0.000000259 0.000001211 17 6 -0.000000714 0.000001038 0.000001124 18 6 0.000000664 -0.000000724 -0.000001371 19 6 0.000000049 -0.000000031 0.000001453 20 6 -0.000000833 0.000001248 0.000001642 21 6 0.000000411 -0.000000782 0.000002602 22 6 0.000000861 -0.000001194 -0.000001711 23 6 -0.000000466 0.000000719 0.000001710 24 6 0.000000091 -0.000000372 -0.000001831 25 6 -0.000000299 -0.000000069 0.000002936 26 6 0.000000270 -0.000000767 -0.000002320 27 6 -0.000000291 0.000000311 -0.000001379 28 6 0.000000271 -0.000000542 -0.000002288 29 6 -0.000000777 0.000000688 -0.000001900 30 6 -0.000000312 0.000000246 -0.000002258 31 6 -0.000000201 0.000000672 -0.000002623 32 1 0.000000387 -0.000000595 -0.000000536 33 1 0.000000460 -0.000000682 0.000000739 34 1 0.000000776 -0.000001106 0.000000910 35 1 -0.000000636 0.000000925 -0.000001147 36 1 -0.000000545 0.000000767 -0.000000799 37 1 -0.000000257 0.000000311 -0.000001787 38 1 -0.000000472 0.000000734 0.000001069 39 1 -0.000000936 0.000001450 0.000001078 40 1 0.000000341 -0.000000451 0.000001595 41 1 -0.000001175 0.000001833 0.000001849 42 1 0.000000863 -0.000001251 0.000002624 43 1 0.000001173 -0.000001868 -0.000001853 44 1 -0.000000361 0.000000689 0.000003573 45 1 0.000000879 -0.000001311 -0.000002507 46 1 -0.000000485 0.000000715 -0.000001185 47 1 0.000000518 -0.000000782 -0.000002903 48 1 -0.000000859 0.000001269 -0.000001618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001211 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 0.000000056 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= 1.55D-11 DEPred=-1.79D-12 R=-8.64D+00 Trust test=-8.64D+00 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.52906108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.306249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641740 2.626064 2 9 0 -3.561111 -1.002415 1.756592 3 9 0 -6.955646 -0.902766 -1.472385 4 8 0 -0.769952 0.268963 -1.209477 5 7 0 -2.130627 1.985610 0.760081 6 7 0 1.554265 -1.071634 0.258285 7 7 0 -1.849562 2.695023 -0.354459 8 7 0 -3.718500 3.485790 0.630278 9 7 0 8.607277 0.942422 -1.740282 10 6 0 -1.496286 -0.218676 -0.105499 11 6 0 -0.874462 -1.586271 0.302041 12 6 0 -1.374069 0.792763 1.062296 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802682 -2.538954 -0.892615 15 6 0 0.487237 -1.411439 0.912905 16 6 0 -3.933904 -0.794988 0.471490 17 6 0 -3.418631 -0.215428 -1.772593 18 6 0 2.653130 -0.967863 1.079330 19 6 0 -5.274814 -0.964060 0.165424 20 6 0 -4.753955 -0.374361 -2.131861 21 6 0 -3.251897 2.459099 1.323211 22 6 0 2.408397 -1.239975 2.402975 23 6 0 -5.662016 -0.746227 -1.150363 24 6 0 3.939747 -0.572674 0.493813 25 6 0 -2.830416 3.583200 -0.386445 26 6 0 5.137017 -0.648841 1.222031 27 6 0 3.977544 -0.103120 -0.828223 28 6 0 6.339014 -0.258792 0.653345 29 6 0 5.174337 0.288106 -1.408400 30 6 0 6.362767 0.213442 -0.667800 31 6 0 7.599863 0.615079 -1.259180 32 1 0 -1.534428 -2.011543 1.065249 33 1 0 -0.322360 1.061077 1.186865 34 1 0 -1.753690 0.384201 1.997453 35 1 0 -0.131598 -2.137449 -1.653286 36 1 0 -1.793617 -2.675179 -1.333743 37 1 0 -0.427006 -3.514963 -0.574575 38 1 0 -0.980849 1.219571 -1.284082 39 1 0 -2.686651 0.069182 -2.520297 40 1 0 -5.989028 -1.252780 0.927819 41 1 0 -5.091585 -0.214694 -3.150121 42 1 0 -3.676779 2.036294 2.222539 43 1 0 3.091388 -1.215981 3.240746 44 1 0 -2.896511 4.326363 -1.168920 45 1 0 5.135842 -1.027285 2.239290 46 1 0 3.051011 -0.047978 -1.389671 47 1 0 7.261724 -0.321953 1.221133 48 1 0 5.196975 0.653279 -2.430218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998504 3.459424 6.050408 2.945755 0.000000 6 N 2.562239 5.330739 8.685754 3.058351 4.814246 7 N 5.872955 4.588789 6.345545 2.789691 1.350727 8 N 7.093365 4.630047 5.844633 4.735674 2.188317 9 N 9.346145 12.809379 15.674217 9.416355 11.074414 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110416 6.371543 2.395308 3.813933 12 C 3.594283 2.913394 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826775 14 C 3.952536 4.121672 6.393138 2.825928 4.996651 15 C 1.749683 4.155506 7.832296 2.984758 4.291446 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231269 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251133 9.942035 4.299519 5.631097 19 C 6.550695 2.338817 2.347631 4.868724 4.352021 20 C 7.391094 4.115507 2.358297 4.139678 4.562307 21 C 5.881787 3.502215 5.730205 4.167884 1.341102 22 C 1.712961 6.009099 10.139893 5.042679 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618540 11.076302 5.078466 6.592810 25 C 7.018089 5.114136 6.190370 3.988365 2.087228 26 C 4.704354 8.721709 12.391806 6.453440 7.744184 27 C 4.966230 8.020057 10.981303 4.777293 6.647951 28 C 6.078595 9.989124 13.478924 7.367905 8.762622 29 C 6.285158 9.380334 12.188468 5.947647 7.806813 30 C 6.760332 10.287825 13.389302 7.153474 8.793018 31 C 8.185128 11.673839 14.635989 8.377117 10.031860 32 H 2.798066 2.367222 6.087575 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563247 2.075267 34 H 3.287753 2.290739 6.384075 3.356400 2.058564 35 H 4.398904 4.967609 6.937204 2.528890 5.178811 36 H 4.822861 3.933490 5.459598 3.119503 5.120608 37 H 3.893307 4.644335 7.088919 3.852117 5.911001 38 H 5.147887 4.565159 6.343341 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330643 3.839628 40 H 6.968558 2.577660 2.611099 5.841446 5.040096 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775817 3.076400 5.748174 4.832373 2.128835 43 H 2.450048 6.819389 11.102009 6.076141 6.608579 44 H 7.960984 6.115242 6.626648 4.581090 3.128377 45 H 4.437414 8.710373 12.648957 6.960794 8.004196 46 H 4.891120 7.384448 10.043440 3.838318 5.967100 47 H 6.783149 10.857417 14.481919 8.412186 9.682648 48 H 7.108837 9.847577 12.289220 6.102633 8.102275 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692876 12.806759 0.000000 10 C 3.188375 2.945577 4.382085 10.300615 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563362 2.419066 3.596580 10.368419 1.549739 13 C 4.629673 3.311498 4.123606 11.727968 1.531760 14 C 3.005461 5.364707 6.864309 10.069054 2.546435 15 C 1.297128 4.891817 6.461498 8.860875 2.528675 16 C 5.499271 4.148114 4.289135 12.852695 2.570415 17 C 5.439416 3.597750 4.422977 12.081562 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830557 5.039000 4.737021 14.141388 3.860864 20 C 6.781786 4.584297 4.858225 13.431671 3.839634 21 C 6.057998 2.199269 1.323620 12.342015 3.506260 22 C 2.314644 6.420114 7.938147 7.768884 4.752057 23 C 7.359680 5.197160 4.985770 14.380970 4.327050 24 C 2.448460 6.701753 8.668246 5.391896 5.480414 25 C 6.427175 1.323615 1.353480 11.816404 4.038947 26 C 3.734123 7.904368 9.791095 4.832197 6.778503 27 C 2.826801 6.481452 8.616066 4.833160 5.522545 28 C 4.869354 8.763187 10.732009 3.509613 7.872063 29 C 4.210897 7.499279 9.667675 3.510464 6.815540 30 C 5.062682 8.584799 10.678259 2.592191 7.890984 31 C 6.457319 9.717835 11.828626 1.163398 9.206849 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988718 2.716211 4.209844 9.397909 2.164734 34 H 4.010826 3.298573 3.917845 11.028686 2.202754 35 H 2.762644 5.290665 7.049919 9.266127 2.817750 36 H 4.039087 5.459047 6.746858 11.019570 2.762498 37 H 3.254067 6.374640 7.829186 10.141274 3.496985 38 H 3.749042 1.948286 4.036739 9.602973 1.929582 39 H 5.196860 3.505227 4.760677 11.354462 2.707597 40 H 7.575114 5.862130 5.262877 14.999660 4.724600 41 H 7.517905 5.176185 5.465378 13.819747 4.711254 42 H 6.393850 3.227006 2.153619 12.953708 3.906302 43 H 3.358371 7.254959 8.677314 7.739146 5.765304 44 H 7.140356 2.102550 2.149265 12.004776 4.873281 45 H 4.093170 8.329404 10.067578 5.636276 7.080749 46 H 2.450282 5.710633 7.898987 5.654725 4.728229 47 H 5.836453 9.726261 11.636724 3.489862 8.858519 48 H 4.844865 7.624380 9.842533 3.491386 7.138934 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164652 3.069652 1.395225 3.834938 4.485682 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395273 5.858885 4.277795 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827530 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802084 2.524082 3.400154 5.990749 5.397272 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073049 5.064666 2.795423 5.185888 6.520192 24 C 4.923491 5.515816 6.979311 5.317807 3.577567 25 C 5.569847 3.465015 4.005094 6.469056 6.135271 26 C 6.153295 6.670681 8.285592 6.582118 4.722030 27 C 5.198000 5.745993 6.965665 5.365444 4.114057 28 C 7.343014 7.795168 9.378954 7.654603 5.969862 29 C 6.559487 7.017167 8.230606 6.631972 5.499619 30 C 7.520442 7.949055 9.357856 7.679185 6.297676 31 C 8.893680 9.271045 10.651395 8.982486 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616073 34 H 2.744125 1.088832 2.862894 4.219211 3.069580 35 H 2.163089 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740341 3.883480 2.130571 3.605698 4.904354 40 H 5.163487 5.049770 3.426916 5.645034 6.478226 41 H 5.619856 5.707833 3.426486 5.375240 7.004544 42 H 4.966313 2.862692 3.708379 6.236787 5.562466 43 H 4.949855 5.359198 7.150850 5.830841 3.498378 44 H 6.419630 4.447749 4.797352 7.182829 6.978976 45 H 6.339491 6.861255 8.568462 6.881863 4.849371 46 H 4.542860 5.128384 6.104234 4.615514 3.705916 47 H 8.284972 8.708888 10.371852 8.626567 6.868453 48 H 7.024470 7.442831 8.469462 6.967816 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750252 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432149 4.094496 6.831756 4.141338 4.714043 22 C 6.644804 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707785 1.467783 9.228713 9.083719 25 C 4.595897 4.086194 7.275297 5.192034 4.733790 26 C 9.103092 9.074951 2.508353 10.470053 10.447740 27 C 8.047294 7.457068 2.478026 9.345303 8.832447 28 C 10.288508 10.054784 3.777563 11.645448 11.437862 29 C 9.363072 8.615409 3.758024 10.640939 9.976634 30 C 10.408475 9.852931 4.267242 11.726639 11.228112 31 C 11.747821 11.061670 5.696008 13.049157 12.424065 32 H 2.755002 3.850922 4.315682 3.987153 4.823612 33 H 4.123104 4.469312 3.603013 5.447138 5.719568 34 H 2.910736 4.164713 4.700116 4.191951 5.160256 35 H 4.557895 3.809592 4.073062 5.580074 4.970282 36 H 3.372656 2.980543 5.339607 4.158625 3.833322 37 H 4.559698 4.612158 4.325547 5.527743 5.568752 38 H 3.982589 2.870653 4.855552 5.030651 4.182784 39 H 3.354582 1.084370 6.522733 3.870307 2.149734 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167108 8.856418 3.404110 1.084593 42 H 3.338929 4.593253 7.099270 3.973357 5.092383 43 H 7.563117 8.277380 2.219313 8.917085 9.545818 44 H 5.476802 4.611387 7.992619 5.951922 5.145305 45 H 9.243341 9.483318 2.740966 10.615398 10.832421 46 H 7.267116 6.483127 2.664670 8.519207 7.846965 47 H 11.230664 11.092508 4.655797 12.597285 12.474849 48 H 9.689703 8.684227 4.627762 10.909240 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848521 2.536774 9.743064 0.000000 25 C 2.089060 7.647813 5.229289 7.992574 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163916 27 C 7.966082 3.767666 9.666359 1.403456 7.754511 28 C 9.991057 4.412899 12.145603 2.424965 9.996024 29 C 9.120106 4.950964 10.888663 2.425607 8.716542 30 C 10.072183 5.213361 12.072666 2.799706 9.795358 31 C 11.306187 6.618454 13.332008 4.228498 10.879436 32 H 4.796133 4.234465 4.852520 5.688890 5.923525 33 H 3.248883 3.772373 6.102533 4.616819 3.889312 34 H 2.646589 4.486130 5.144087 5.965883 4.132300 35 H 6.302703 4.869321 5.724855 4.861523 6.450918 36 H 5.962114 5.803429 4.326546 6.374319 6.414018 37 H 6.875392 4.699030 5.950022 5.372807 7.496378 38 H 3.673155 5.579494 5.078934 5.530399 3.132634 39 H 4.561115 7.205000 3.375561 7.307940 4.113675 40 H 4.628852 8.526019 2.163879 9.961500 5.923751 41 H 5.526692 9.388174 2.146381 9.745325 5.212945 42 H 1.080777 6.913455 4.802089 8.234480 3.148975 43 H 7.577626 1.081162 9.804315 2.946047 8.441351 44 H 3.134276 8.478478 5.777502 8.573194 1.081169 45 H 9.129526 2.740618 11.320887 2.164256 9.571432 46 H 7.305602 4.027155 8.744236 2.147713 6.984490 47 H 10.875702 5.078809 13.146371 3.409896 10.940101 48 H 9.419802 5.892397 11.023354 3.410798 8.786379 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411941 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451764 2.452011 1.428793 32 H 6.811000 6.132630 8.076688 7.510982 8.385685 33 H 5.721002 4.889285 6.811798 6.127525 6.989220 34 H 7.010728 6.408508 8.228725 7.720532 8.544566 35 H 6.183988 4.658785 7.121707 5.839197 6.976722 36 H 7.659747 6.338560 8.713617 7.572252 8.678376 37 H 6.511590 5.577192 7.608513 6.821557 7.746659 38 H 6.870215 5.151988 7.714893 6.226507 7.437795 39 H 8.702320 6.877812 9.572993 7.942252 9.238211 40 H 11.146308 10.185184 12.371094 11.508821 12.540441 41 H 11.132318 9.362306 12.046862 10.424756 11.728061 42 H 9.267900 8.513102 10.394512 9.725334 10.605156 43 H 2.929412 4.310480 4.261212 5.311827 5.293572 44 H 9.747147 8.184682 10.470874 9.027926 10.144036 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396093 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303233 3.305283 0.000000 34 H 9.906964 2.580052 1.778741 0.000000 35 H 8.216278 3.061735 4.281754 4.724172 0.000000 36 H 9.953332 2.502549 4.741062 4.523081 1.775829 37 H 9.052987 2.485091 4.904463 4.855811 1.774381 38 H 8.602015 4.033101 2.562090 3.473270 3.482402 39 H 10.377900 4.302694 4.507414 4.623822 3.485574 40 H 13.889919 4.520848 6.126350 4.664967 6.461752 41 H 12.858345 5.800981 6.571343 6.164231 5.526208 42 H 11.887173 4.723767 3.643596 2.545260 6.708984 43 H 6.627855 5.173382 4.588801 5.251775 5.931972 44 H 11.133537 6.856809 4.778918 5.183879 7.047001 45 H 4.583455 6.843949 5.938082 7.036790 6.643082 46 H 4.598775 5.559539 4.387274 5.894450 3.816331 47 H 2.672886 8.958309 7.709233 9.076288 8.137538 48 H 2.673324 8.039363 6.611554 8.245509 6.065103 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120407 4.662395 2.400288 0.000000 40 H 4.973867 6.189568 6.007236 4.954068 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196081 7.014365 4.497940 5.229185 4.223838 43 H 6.849706 5.676362 6.556607 8.259964 9.370429 44 H 7.089790 8.242456 3.651736 4.471448 6.714671 45 H 7.968658 6.712053 7.407862 9.222110 11.204175 46 H 5.511418 4.978049 4.227733 5.849172 9.409815 47 H 9.698673 8.516833 8.751709 10.635857 13.286644 48 H 7.819800 7.242018 6.308710 7.905748 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431050 7.577738 0.000000 44 H 5.418921 4.165960 9.274570 0.000000 45 H 11.589060 9.329956 2.284362 10.236998 0.000000 46 H 8.332397 7.915517 4.775628 7.386244 4.298246 47 H 13.104336 11.234544 4.719091 11.424050 2.460389 48 H 10.350174 10.114563 6.331466 8.977022 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212067807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669194863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2601. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2404 902. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2601. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000792 -0.000001154 -0.000000940 2 9 0.000000652 -0.000000954 0.000000868 3 9 -0.000000713 0.000000902 0.000002117 4 8 -0.000000489 0.000000665 0.000000367 5 7 -0.000000196 -0.000000241 0.000002196 6 7 -0.000000233 -0.000000112 -0.000001017 7 7 -0.000000016 -0.000000089 0.000001747 8 7 0.000000118 -0.000000818 0.000003335 9 7 -0.000000799 0.000000799 -0.000002621 10 6 -0.000000041 0.000000018 0.000000485 11 6 0.000000077 -0.000000224 -0.000000557 12 6 0.000000548 -0.000000608 0.000000928 13 6 -0.000000292 0.000000314 0.000000848 14 6 -0.000000380 0.000000488 -0.000001128 15 6 0.000000973 -0.000000663 -0.000001322 16 6 0.000000223 -0.000000163 0.000000897 17 6 -0.000000583 0.000001038 0.000001350 18 6 -0.000000193 -0.000000510 -0.000001866 19 6 0.000000036 -0.000000020 0.000001479 20 6 -0.000000769 0.000001243 0.000001608 21 6 0.000000772 -0.000000621 0.000002822 22 6 0.000001003 -0.000001804 -0.000001269 23 6 -0.000000281 0.000000722 0.000001869 24 6 0.000000407 -0.000000317 -0.000001730 25 6 0.000000178 0.000000672 0.000003471 26 6 0.000000813 -0.000000765 -0.000002253 27 6 -0.000000379 0.000000515 -0.000001800 28 6 0.000000179 -0.000000392 -0.000002813 29 6 -0.000000137 0.000000710 -0.000001610 30 6 -0.000000211 0.000000263 -0.000002218 31 6 -0.000000580 0.000000533 -0.000002495 32 1 0.000000380 -0.000000595 -0.000000480 33 1 0.000000507 -0.000000650 0.000000770 34 1 0.000000731 -0.000001138 0.000000890 35 1 -0.000000677 0.000000907 -0.000001072 36 1 -0.000000516 0.000000750 -0.000000796 37 1 -0.000000262 0.000000325 -0.000001795 38 1 -0.000000401 0.000000727 0.000001112 39 1 -0.000000938 0.000001427 0.000001128 40 1 0.000000369 -0.000000446 0.000001603 41 1 -0.000001212 0.000001831 0.000001815 42 1 0.000000905 -0.000001110 0.000002417 43 1 0.000001333 -0.000001900 -0.000001776 44 1 -0.000000369 0.000000675 0.000003513 45 1 0.000000780 -0.000001401 -0.000002480 46 1 -0.000000566 0.000000721 -0.000001130 47 1 0.000000405 -0.000000824 -0.000002931 48 1 -0.000000950 0.000001274 -0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003513 RMS 0.000001221 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 0.000000092 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 DE= -2.50D-11 DEPred=-2.31D-11 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.31601013D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 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2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96458 0.00000 0.00000 0.00005 0.00005 -2.96452 D90 0.17928 0.00000 0.00000 0.00005 0.00005 0.17933 D91 0.19229 0.00000 0.00000 0.00005 0.00005 0.19234 D92 -2.94705 0.00000 0.00000 0.00005 0.00005 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02350 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.131128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641748 2.626068 2 9 0 -3.561107 -1.002396 1.756601 3 9 0 -6.955655 -0.902759 -1.472362 4 8 0 -0.769954 0.268934 -1.209494 5 7 0 -2.130611 1.985610 0.760053 6 7 0 1.554259 -1.071636 0.258288 7 7 0 -1.849546 2.695009 -0.354496 8 7 0 -3.718468 3.485806 0.630249 9 7 0 8.607262 0.942474 -1.740261 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302047 12 6 0 -1.374058 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802690 -2.538977 -0.892599 15 6 0 0.487234 -1.411448 0.912909 16 6 0 -3.933904 -0.794981 0.471499 17 6 0 -3.418636 -0.215447 -1.772593 18 6 0 2.653125 -0.967870 1.079332 19 6 0 -5.274816 -0.964047 0.165440 20 6 0 -4.753963 -0.374376 -2.131853 21 6 0 -3.251870 2.459117 1.323188 22 6 0 2.408397 -1.239993 2.402976 23 6 0 -5.662022 -0.746225 -1.150347 24 6 0 3.939740 -0.572672 0.493816 25 6 0 -2.830387 3.583201 -0.386478 26 6 0 5.137021 -0.648902 1.222012 27 6 0 3.977526 -0.103045 -0.828195 28 6 0 6.339015 -0.258840 0.653330 29 6 0 5.174316 0.288193 -1.408367 30 6 0 6.362756 0.213469 -0.667788 31 6 0 7.599850 0.615119 -1.259164 32 1 0 -1.534433 -2.011544 1.065260 33 1 0 -0.322348 1.061071 1.186841 34 1 0 -1.753680 0.384210 1.997439 35 1 0 -0.131604 -2.137483 -1.653274 36 1 0 -1.793626 -2.675203 -1.333726 37 1 0 -0.427018 -3.514985 -0.574549 38 1 0 -0.980842 1.219544 -1.284106 39 1 0 -2.686657 0.069150 -2.520302 40 1 0 -5.989029 -1.252754 0.927842 41 1 0 -5.091596 -0.214717 -3.150114 42 1 0 -3.676751 2.036325 2.222522 43 1 0 3.091392 -1.215999 3.240744 44 1 0 -2.896480 4.326357 -1.168960 45 1 0 5.135853 -1.027408 2.239248 46 1 0 3.050985 -0.047857 -1.389626 47 1 0 7.261732 -0.322050 1.221100 48 1 0 5.196946 0.653424 -2.430164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266678 6.301179 0.000000 5 N 4.998512 3.459423 6.050405 2.945756 0.000000 6 N 2.562240 5.330732 8.685753 3.058346 4.814227 7 N 5.872964 4.588788 6.345542 2.789692 1.350728 8 N 7.093371 4.630053 5.844643 4.735679 2.188316 9 N 9.346143 12.809363 15.674216 9.416345 11.074368 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393146 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291442 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750859 3.594156 18 C 2.537153 6.251125 9.942034 4.299521 5.631084 19 C 6.550693 2.338817 2.347631 4.868723 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881792 3.502220 5.730213 4.167888 1.341102 22 C 1.712962 6.009096 10.139893 5.042689 5.805713 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618530 11.076301 5.078463 6.592788 25 C 7.018097 5.114141 6.190381 3.988371 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744193 27 C 4.966228 8.020037 10.981299 4.777271 6.647883 28 C 6.078595 9.989119 13.478925 7.367910 8.762619 29 C 6.285156 9.380313 12.188464 5.947627 7.806743 30 C 6.760330 10.287811 13.389301 7.153466 8.792980 31 C 8.185125 11.673823 14.635987 8.377107 10.031817 32 H 2.798064 2.367222 6.087575 3.310515 4.052877 33 H 3.247191 3.882278 7.411393 2.563250 2.075267 34 H 3.287759 2.290736 6.384071 3.356400 2.058563 35 H 4.398900 4.967612 6.937214 2.528888 5.178810 36 H 4.822857 3.933497 5.459608 3.119500 5.120610 37 H 3.893299 4.644338 7.088927 3.852117 5.911001 38 H 5.147894 4.565160 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330640 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040093 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775820 3.076407 5.748182 4.832378 2.128835 43 H 2.450050 6.819387 11.102010 6.076153 6.608588 44 H 7.960992 6.115247 6.626659 4.581095 3.128377 45 H 4.437414 8.710378 12.648958 6.960810 8.004235 46 H 4.891118 7.384420 10.043433 3.838278 5.966996 47 H 6.783150 10.857416 14.481922 8.412196 9.682663 48 H 7.108835 9.847550 12.289215 6.102603 8.102179 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692827 12.806697 0.000000 10 C 3.188367 2.945577 4.382090 10.300601 0.000000 11 C 2.483038 4.439739 5.824271 10.023413 1.556622 12 C 3.563344 2.419066 3.596580 10.368384 1.549738 13 C 4.629668 3.311497 4.123614 11.727959 1.531760 14 C 3.005469 5.364706 6.864316 10.069073 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499266 4.148113 4.289143 12.852683 2.570415 17 C 5.439414 3.597749 4.422987 12.081559 2.544528 18 C 1.375640 5.978845 7.786790 6.859392 4.379808 19 C 6.830553 5.038998 4.737030 14.141379 3.860864 20 C 6.781785 4.584295 4.858236 13.431670 3.839633 21 C 6.057979 2.199269 1.323619 12.341959 3.506265 22 C 2.314645 6.420122 7.938149 7.768881 4.752062 23 C 7.359678 5.197158 4.985781 14.380966 4.327049 24 C 2.448461 6.701732 8.668218 5.391895 5.480407 25 C 6.427157 1.323615 1.353480 11.816344 4.038952 26 C 3.734120 7.904381 9.791102 4.832196 6.778505 27 C 2.826807 6.481378 8.615987 4.833160 5.522522 28 C 4.869351 8.763188 10.732002 3.509612 7.872062 29 C 4.210902 7.499203 9.667590 3.510463 6.815519 30 C 5.062683 8.584760 10.678210 2.592191 7.890973 31 C 6.457320 9.717790 11.828569 1.163398 9.206836 32 H 3.327859 4.926118 5.931281 10.929371 2.141607 33 H 2.988696 2.716212 4.209841 9.397868 2.164735 34 H 4.010809 3.298573 3.917844 11.028652 2.202753 35 H 2.762650 5.290665 7.049926 9.266147 2.817749 36 H 4.039092 5.459047 6.746869 11.019588 2.762498 37 H 3.254079 6.374640 7.829192 10.141304 3.496985 38 H 3.749029 1.948286 4.036743 9.602946 1.929583 39 H 5.196858 3.505225 4.760687 11.354460 2.707596 40 H 7.575110 5.862128 5.262885 14.999650 4.724600 41 H 7.517906 5.176183 5.465390 13.819750 4.711254 42 H 6.393833 3.227006 2.153618 12.953653 3.906307 43 H 3.358371 7.254971 8.677318 7.739137 5.765310 44 H 7.140339 2.102550 2.149265 12.004713 4.873286 45 H 4.093161 8.329447 10.067620 5.636276 7.080759 46 H 2.450293 5.710518 7.898871 5.654725 4.728193 47 H 5.836449 9.726281 11.636738 3.489861 8.858523 48 H 4.844872 7.624272 9.842415 3.491385 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069650 1.395225 3.834943 4.485681 17 C 3.557544 3.637756 1.395858 3.607819 4.888574 18 C 3.664765 4.395261 5.858882 4.277797 2.217102 19 C 4.446225 4.371110 2.449747 4.857959 5.827530 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400162 5.990755 5.397268 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073051 5.064664 2.795422 5.185895 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569852 3.465016 4.005103 6.469063 6.135270 26 C 6.153291 6.670687 8.285594 6.582107 4.722027 27 C 5.198006 5.745938 6.965651 5.365480 4.114061 28 C 7.343011 7.795165 9.378954 7.654598 5.969859 29 C 6.559493 7.017113 8.230592 6.632007 5.499622 30 C 7.520444 7.949025 9.357849 7.679201 6.297676 31 C 8.893682 9.271012 10.651386 8.982504 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744122 1.088832 2.862891 4.219209 3.069574 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704547 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130570 3.605701 4.904355 40 H 5.163488 5.049768 3.426915 5.645041 6.478224 41 H 5.619857 5.707831 3.426486 5.375247 7.004546 42 H 4.966317 2.862693 3.708387 6.236794 5.562463 43 H 4.949856 5.359205 7.150854 5.830838 3.498379 44 H 6.419634 4.447750 4.797361 7.182837 6.978976 45 H 6.339481 6.861284 8.568469 6.881831 4.849362 46 H 4.542871 5.128302 6.104211 4.615575 3.705923 47 H 8.284966 8.708898 10.371856 8.626552 6.868449 48 H 7.024479 7.442759 8.469443 6.967867 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432156 4.094504 6.831740 4.141346 4.714051 22 C 6.644804 7.241504 1.373309 8.007152 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707783 1.467784 9.228708 9.083718 25 C 4.595905 4.086206 7.275284 5.192043 4.733803 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047279 7.457060 2.478027 9.345291 8.832443 28 C 10.288506 10.054787 3.777563 11.645446 11.437864 29 C 9.363057 8.615402 3.758024 10.640928 9.976631 30 C 10.408465 9.852929 4.267242 11.726632 11.228112 31 C 11.747810 11.061668 5.696008 13.049149 12.424064 32 H 2.755002 3.850921 4.315680 3.987153 4.823611 33 H 4.123103 4.469312 3.602999 5.447137 5.719567 34 H 2.910732 4.164710 4.700103 4.191947 5.160253 35 H 4.557900 3.809599 4.073064 5.580081 4.970290 36 H 3.372664 2.980547 5.339609 4.158634 3.833329 37 H 4.559702 4.612162 4.325552 5.527749 5.568758 38 H 3.982591 2.870655 4.855546 5.030653 4.182786 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338937 4.593261 7.099253 3.973365 5.092391 43 H 7.563117 8.277386 2.219312 8.917085 9.545822 44 H 5.476810 4.611399 7.992607 5.951931 5.145318 45 H 9.243345 9.483324 2.740964 10.615400 10.832425 46 H 7.267094 6.483113 2.664671 8.519190 7.846957 47 H 11.230665 11.092513 4.655797 12.597287 12.474854 48 H 9.689682 8.684216 4.627762 10.909224 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831851 0.000000 24 C 7.848495 2.536774 9.743061 0.000000 25 C 2.089060 7.647817 5.229300 7.992548 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163925 27 C 7.966009 3.767662 9.666352 1.403456 7.754431 28 C 9.991050 4.412899 12.145604 2.424964 9.996020 29 C 9.120029 4.950959 10.888656 2.425607 8.716456 30 C 10.072138 5.213358 12.072663 2.799705 9.795311 31 C 11.306136 6.618451 13.332005 4.228497 10.879381 32 H 4.796137 4.234464 4.852519 5.688890 5.923530 33 H 3.248881 3.772380 6.102532 4.616795 3.889310 34 H 2.646588 4.486131 5.144083 5.965864 4.132300 35 H 6.302708 4.869318 5.724864 4.861531 6.450925 36 H 5.962123 5.803427 4.326555 6.374326 6.414029 37 H 6.875398 4.699024 5.950029 5.372820 7.496385 38 H 3.673159 5.579501 5.078936 5.530386 3.132639 39 H 4.561121 7.205005 3.375561 7.307940 4.113686 40 H 4.628857 8.526015 2.163880 9.961493 5.923758 41 H 5.526700 9.388179 2.146381 9.745327 5.212957 42 H 1.080777 6.913454 4.802097 8.234453 3.148975 43 H 7.577630 1.081162 9.804317 2.946044 8.441358 44 H 3.134277 8.478484 5.777513 8.573168 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571475 46 H 7.305496 4.027151 8.744225 2.147713 6.984370 47 H 10.875714 5.078810 13.146373 3.409895 10.940118 48 H 9.419697 5.892392 11.023346 3.410798 8.786258 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132636 8.076685 7.510988 8.385686 33 H 5.721010 4.889218 6.811795 6.127460 6.989184 34 H 7.010732 6.408458 8.228720 7.720483 8.544537 35 H 6.183976 4.658824 7.121701 5.839236 6.976738 36 H 7.659736 6.338592 8.713612 7.572285 8.678391 37 H 6.511574 5.577247 7.608507 6.821611 7.746684 38 H 6.870223 5.151942 7.714893 6.226462 7.437773 39 H 8.702325 6.877806 9.572997 7.942247 9.238210 40 H 11.146306 10.185171 12.371090 11.508808 12.540432 41 H 11.132323 9.362305 12.046867 10.424757 11.728064 42 H 9.267903 8.513033 10.394504 9.725262 10.605112 43 H 2.929415 4.310471 4.261211 5.311817 5.293564 44 H 9.747158 8.184600 10.470870 9.027837 10.143987 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303194 3.305283 0.000000 34 H 9.906932 2.580051 1.778741 0.000000 35 H 8.216296 3.061734 4.281751 4.724169 0.000000 36 H 9.953349 2.502550 4.741061 4.523081 1.775829 37 H 9.053015 2.485091 4.904461 4.855808 1.774381 38 H 8.601989 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507413 4.623818 3.485580 40 H 13.889909 4.520848 6.126348 4.664962 6.461759 41 H 12.858349 5.800980 6.571342 6.164227 5.526218 42 H 11.887123 4.723772 3.643594 2.545260 6.708989 43 H 6.627847 5.173381 4.588811 5.251780 5.931968 44 H 11.133479 6.856814 4.778917 5.183879 7.047009 45 H 4.583455 6.843938 5.938119 7.036817 6.643049 46 H 4.598775 5.559550 4.387172 5.894378 3.816402 47 H 2.672886 8.958304 7.709246 9.076296 8.137521 48 H 2.673323 8.039373 6.611468 8.245444 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400290 0.000000 40 H 4.973877 6.189574 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736812 2.502194 4.302630 42 H 6.196092 7.014372 4.497944 5.229192 4.223845 43 H 6.849704 5.676355 6.556617 8.259970 9.370427 44 H 7.089801 8.242464 3.651742 4.471461 6.714679 45 H 7.968628 6.712006 7.407885 9.222116 11.204175 46 H 5.511472 4.978136 4.227655 5.849159 9.409797 47 H 9.698658 8.516812 8.751720 10.635863 13.286643 48 H 7.819848 7.242094 6.308645 7.905739 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418935 4.165960 9.274578 0.000000 45 H 11.589064 9.329990 2.284378 10.237043 0.000000 46 H 8.332394 7.915419 4.775617 7.386121 4.298247 47 H 13.104341 11.234554 4.719094 11.424069 2.460390 48 H 10.350174 10.114465 6.331454 8.976893 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217313176 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674440304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2273. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3064 377. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001155 -0.000002079 -0.000001361 2 9 0.000000693 -0.000000954 0.000000836 3 9 -0.000000451 0.000000928 0.000002191 4 8 -0.000000397 0.000000751 0.000000549 5 7 0.000000564 -0.000000606 0.000001832 6 7 0.000000320 -0.000000398 -0.000001183 7 7 0.000000188 0.000000711 0.000002764 8 7 0.000000643 0.000000259 0.000003792 9 7 -0.000000465 0.000000876 -0.000002804 10 6 -0.000000046 0.000000089 0.000000420 11 6 0.000000044 -0.000000133 -0.000000513 12 6 0.000000317 -0.000000581 0.000001035 13 6 -0.000000114 0.000000270 0.000001003 14 6 -0.000000327 0.000000530 -0.000001073 15 6 -0.000000053 -0.000000145 -0.000000790 16 6 0.000000115 -0.000000253 0.000001053 17 6 -0.000000720 0.000001021 0.000001125 18 6 0.000000740 -0.000000900 -0.000001485 19 6 0.000000107 -0.000000037 0.000001537 20 6 -0.000000801 0.000001267 0.000001617 21 6 0.000000297 -0.000000832 0.000002371 22 6 0.000000850 -0.000000845 -0.000001668 23 6 -0.000000589 0.000000699 0.000001668 24 6 0.000000128 -0.000000396 -0.000001788 25 6 -0.000000606 -0.000000420 0.000002483 26 6 0.000000245 -0.000000785 -0.000002269 27 6 -0.000000293 0.000000305 -0.000001391 28 6 0.000000332 -0.000000497 -0.000002405 29 6 -0.000000664 0.000000713 -0.000001855 30 6 -0.000000195 0.000000295 -0.000002364 31 6 -0.000000582 0.000000555 -0.000002421 32 1 0.000000376 -0.000000595 -0.000000560 33 1 0.000000452 -0.000000690 0.000000720 34 1 0.000000823 -0.000001088 0.000000916 35 1 -0.000000642 0.000000908 -0.000001148 36 1 -0.000000539 0.000000776 -0.000000783 37 1 -0.000000260 0.000000310 -0.000001778 38 1 -0.000000487 0.000000678 0.000001071 39 1 -0.000000967 0.000001442 0.000001054 40 1 0.000000321 -0.000000448 0.000001578 41 1 -0.000001182 0.000001828 0.000001849 42 1 0.000000888 -0.000001271 0.000002631 43 1 0.000001141 -0.000001835 -0.000001865 44 1 -0.000000352 0.000000708 0.000003585 45 1 0.000000875 -0.000001302 -0.000002534 46 1 -0.000000497 0.000000711 -0.000001160 47 1 0.000000498 -0.000000798 -0.000002897 48 1 -0.000000886 0.000001261 -0.000001585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003792 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000468 RMS 0.000000084 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= 2.96D-11 DEPred=-3.13D-11 R=-9.44D-01 Trust test=-9.44D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-2.00276928D-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= 2.00982436D-03 Quartic linear search produced a step of -0.75649. Iteration 1 RMS(Cart)= 0.00003947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 0.00000 2.08954 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0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.257641D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641751 2.626062 2 9 0 -3.561111 -1.002406 1.756595 3 9 0 -6.955649 -0.902759 -1.472379 4 8 0 -0.769953 0.268957 -1.209481 5 7 0 -2.130622 1.985610 0.760077 6 7 0 1.554262 -1.071632 0.258285 7 7 0 -1.849557 2.695021 -0.354465 8 7 0 -3.718494 3.485790 0.630274 9 7 0 8.607272 0.942439 -1.740276 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874464 -1.586274 0.302041 12 6 0 -1.374064 0.792762 1.062291 13 6 0 -2.971538 -0.418617 -0.465978 14 6 0 -0.802685 -2.538959 -0.892614 15 6 0 0.487236 -1.411443 0.912904 16 6 0 -3.933904 -0.794983 0.471492 17 6 0 -3.418632 -0.215431 -1.772593 18 6 0 2.653128 -0.967868 1.079329 19 6 0 -5.274815 -0.964052 0.165428 20 6 0 -4.753957 -0.374362 -2.131859 21 6 0 -3.251891 2.459100 1.323208 22 6 0 2.408398 -1.239992 2.402973 23 6 0 -5.662018 -0.746222 -1.150359 24 6 0 3.939745 -0.572674 0.493814 25 6 0 -2.830408 3.583201 -0.386448 26 6 0 5.137016 -0.648839 1.222032 27 6 0 3.977542 -0.103119 -0.828222 28 6 0 6.339011 -0.258785 0.653347 29 6 0 5.174334 0.288111 -1.408398 30 6 0 6.362764 0.213450 -0.667797 31 6 0 7.599859 0.615091 -1.259176 32 1 0 -1.534430 -2.011544 1.065250 33 1 0 -0.322355 1.061075 1.186858 34 1 0 -1.753684 0.384201 1.997450 35 1 0 -0.131600 -2.137456 -1.653286 36 1 0 -1.793620 -2.675183 -1.333741 37 1 0 -0.427010 -3.514968 -0.574572 38 1 0 -0.980846 1.219565 -1.284087 39 1 0 -2.686652 0.069174 -2.520299 40 1 0 -5.989029 -1.252767 0.927825 41 1 0 -5.091587 -0.214698 -3.150120 42 1 0 -3.676772 2.036296 2.222536 43 1 0 3.091392 -1.216006 3.240742 44 1 0 -2.896503 4.326363 -1.168923 45 1 0 5.135840 -1.027283 2.239291 46 1 0 3.051009 -0.047979 -1.389671 47 1 0 7.261721 -0.321944 1.221136 48 1 0 5.196972 0.653286 -2.430215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998510 3.459419 6.050407 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058348 4.814239 7 N 5.872962 4.588785 6.345544 2.789693 1.350728 8 N 7.093370 4.630040 5.844629 4.735674 2.188316 9 N 9.346145 12.809374 15.674215 9.416351 11.074400 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121676 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618673 3.615665 2.750859 3.594158 18 C 2.537153 6.251132 9.942035 4.299520 5.631094 19 C 6.550696 2.338817 2.347631 4.868724 4.352018 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881792 3.502208 5.730203 4.167884 1.341102 22 C 1.712961 6.009101 10.139894 5.042685 5.805714 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618538 11.076302 5.078465 6.592804 25 C 7.018095 5.114132 6.190371 3.988368 2.087228 26 C 4.704354 8.721707 12.391806 6.453440 7.744177 27 C 4.966231 8.020055 10.981303 4.777291 6.647943 28 C 6.078596 9.989121 13.478924 7.367904 8.762612 29 C 6.285159 9.380331 12.188467 5.947645 7.806802 30 C 6.760332 10.287822 13.389301 7.153471 8.793007 31 C 8.185128 11.673835 14.635987 8.377113 10.031847 32 H 2.798065 2.367225 6.087576 3.310515 4.052877 33 H 3.247190 3.882279 7.411394 2.563247 2.075267 34 H 3.287756 2.290738 6.384076 3.356400 2.058564 35 H 4.398902 4.967612 6.937207 2.528889 5.178810 36 H 4.822858 3.933495 5.459601 3.119502 5.120609 37 H 3.893302 4.644340 7.088921 3.852117 5.911001 38 H 5.147891 4.565158 6.343342 0.976575 2.467269 39 H 6.424913 4.494973 4.501902 2.330642 3.839630 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761987 5.375715 42 H 5.775821 3.076392 5.748171 4.832373 2.128835 43 H 2.450048 6.819392 11.102011 6.076149 6.608590 44 H 7.960991 6.115238 6.626648 4.581092 3.128377 45 H 4.437414 8.710371 12.648956 6.960794 8.004190 46 H 4.891121 7.384446 10.043440 3.838315 5.967092 47 H 6.783149 10.857413 14.481918 8.412184 9.682638 48 H 7.108838 9.847574 12.289219 6.102630 8.102264 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692862 12.806743 0.000000 10 C 3.188372 2.945577 4.382084 10.300610 0.000000 11 C 2.483039 4.439740 5.824266 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368407 1.549739 13 C 4.629671 3.311497 4.123604 11.727964 1.531760 14 C 3.005464 5.364707 6.864308 10.069059 2.546434 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499269 4.148112 4.289129 12.852691 2.570415 17 C 5.439414 3.597752 4.422977 12.081559 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830556 5.038997 4.737015 14.141385 3.860864 20 C 6.781785 4.584298 4.858224 13.431669 3.839634 21 C 6.057990 2.199269 1.323619 12.341999 3.506260 22 C 2.314644 6.420122 7.938154 7.768884 4.752061 23 C 7.359679 5.197159 4.985767 14.380967 4.327050 24 C 2.448461 6.701747 8.668239 5.391895 5.480412 25 C 6.427168 1.323615 1.353480 11.816388 4.038948 26 C 3.734124 7.904362 9.791087 4.832196 6.778500 27 C 2.826801 6.481444 8.616058 4.833160 5.522542 28 C 4.869354 8.763178 10.731998 3.509612 7.872060 29 C 4.210897 7.499268 9.667664 3.510463 6.815537 30 C 5.062682 8.584788 10.678247 2.592191 7.890980 31 C 6.457319 9.717822 11.828611 1.163398 9.206844 32 H 3.327859 4.926119 5.931275 10.929369 2.141607 33 H 2.988709 2.716210 4.209844 9.397895 2.164734 34 H 4.010817 3.298573 3.917845 11.028674 2.202754 35 H 2.762647 5.290666 7.049918 9.266133 2.817749 36 H 4.039089 5.459047 6.746857 11.019574 2.762498 37 H 3.254072 6.374641 7.829184 10.141282 3.496985 38 H 3.749036 1.948288 4.036740 9.602964 1.929582 39 H 5.196857 3.505230 4.760680 11.354459 2.707596 40 H 7.575113 5.862127 5.262869 14.999657 4.724600 41 H 7.517904 5.176187 5.465379 13.819746 4.711254 42 H 6.393843 3.227006 2.153618 12.953693 3.906301 43 H 3.358371 7.254972 8.677325 7.739145 5.765309 44 H 7.140349 2.102550 2.149266 12.004759 4.873282 45 H 4.093171 8.329399 10.067571 5.636275 7.080747 46 H 2.450281 5.710625 7.898979 5.654725 4.728225 47 H 5.836454 9.726252 11.636712 3.489861 8.858516 48 H 4.844864 7.624368 9.842520 3.491386 7.138929 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857956 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802082 2.524082 3.400153 5.990749 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515809 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153296 6.670674 8.285591 6.582122 4.722030 27 C 5.198000 5.745984 6.965663 5.365448 4.114057 28 C 7.343014 7.795160 9.378952 7.654606 5.969862 29 C 6.559487 7.017157 8.230604 6.631976 5.499619 30 C 7.520443 7.949045 9.357854 7.679190 6.297676 31 C 8.893680 9.271034 10.651391 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862895 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740339 3.883480 2.130571 3.605696 4.904352 40 H 5.163488 5.049769 3.426916 5.645038 6.478226 41 H 5.619855 5.707833 3.426486 5.375240 7.004544 42 H 4.966311 2.862692 3.708377 6.236785 5.562464 43 H 4.949855 5.359206 7.150854 5.830837 3.498378 44 H 6.419630 4.447749 4.797353 7.182831 6.978976 45 H 6.339492 6.861250 8.568461 6.881865 4.849371 46 H 4.542860 5.128376 6.104232 4.615517 3.705916 47 H 8.284972 8.708880 10.371850 8.626571 6.868453 48 H 7.024470 7.442820 8.469460 6.967821 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432145 4.094497 6.831752 4.141334 4.714043 22 C 6.644806 7.241503 1.373309 8.007154 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083718 25 C 4.595896 4.086198 7.275294 5.192032 4.733794 26 C 9.103090 9.074951 2.508354 10.470052 10.447739 27 C 8.047292 7.457066 2.478027 9.345301 8.832447 28 C 10.288506 10.054783 3.777564 11.645446 11.437861 29 C 9.363070 8.615408 3.758024 10.640938 9.976634 30 C 10.408472 9.852930 4.267243 11.726637 11.228111 31 C 11.747817 11.061668 5.696008 13.049154 12.424064 32 H 2.755004 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910736 4.164714 4.700110 4.191952 5.160257 35 H 4.557898 3.809592 4.073062 5.580077 4.970283 36 H 3.372660 2.980542 5.339607 4.158629 3.833322 37 H 4.559701 4.612157 4.325548 5.527747 5.568753 38 H 3.982589 2.870654 4.855551 5.030651 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338924 4.593253 7.099265 3.973351 5.092382 43 H 7.563120 8.277384 2.219313 8.917088 9.545821 44 H 5.476801 4.611392 7.992617 5.951920 5.145308 45 H 9.243340 9.483317 2.740967 10.615397 10.832421 46 H 7.267114 6.483126 2.664670 8.519206 7.846965 47 H 11.230661 11.092506 4.655797 12.597283 12.474848 48 H 9.689700 8.684225 4.627762 10.909238 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847485 0.000000 23 C 4.711830 8.831851 0.000000 24 C 7.848514 2.536775 9.743063 0.000000 25 C 2.089060 7.647820 5.229290 7.992567 0.000000 26 C 8.946691 3.031408 11.056982 1.403410 9.163908 27 C 7.966073 3.767667 9.666358 1.403456 7.754502 28 C 9.991047 4.412899 12.145602 2.424965 9.996013 29 C 9.120095 4.950964 10.888662 2.425607 8.716530 30 C 10.072171 5.213361 12.072664 2.799706 9.795346 31 C 11.306173 6.618454 13.332007 4.228498 10.879421 32 H 4.796131 4.234464 4.852520 5.688890 5.923526 33 H 3.248884 3.772381 6.102533 4.616811 3.889311 34 H 2.646589 4.486132 5.144088 5.965875 4.132300 35 H 6.302702 4.869319 5.724857 4.861525 6.450919 36 H 5.962113 5.803427 4.326549 6.374322 6.414021 37 H 6.875391 4.699025 5.950024 5.372811 7.496380 38 H 3.673157 5.579499 5.078935 5.530395 3.132636 39 H 4.561117 7.205002 3.375561 7.307939 4.113681 40 H 4.628846 8.526020 2.163879 9.961498 5.923748 41 H 5.526693 9.388176 2.146381 9.745325 5.212950 42 H 1.080777 6.913460 4.802086 8.234473 3.148975 43 H 7.577637 1.081162 9.804318 2.946047 8.441363 44 H 3.134277 8.478487 5.777503 8.573188 1.081169 45 H 9.129518 2.740616 11.320886 2.164256 9.571425 46 H 7.305594 4.027157 8.744235 2.147713 6.984482 47 H 10.875691 5.078808 13.146369 3.409895 10.940089 48 H 9.419789 5.892398 11.023353 3.410798 8.786366 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.720994 4.889275 6.811788 6.127513 6.989208 34 H 7.010719 6.408499 8.228715 7.720522 8.544555 35 H 6.183991 4.658788 7.121711 5.839202 6.976727 36 H 7.659749 6.338563 8.713620 7.572256 8.678380 37 H 6.511595 5.577198 7.608518 6.821564 7.746666 38 H 6.870211 5.151982 7.714886 6.226500 7.437788 39 H 8.702319 6.877811 9.572992 7.942251 9.238209 40 H 11.146307 10.185182 12.371092 11.508819 12.540438 41 H 11.132318 9.362306 12.046862 10.424757 11.728061 42 H 9.267892 8.513093 10.394502 9.725323 10.605144 43 H 2.929410 4.310482 4.261210 5.311828 5.293571 44 H 9.747139 8.184674 10.470863 9.027914 10.144023 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303220 3.305284 0.000000 34 H 9.906951 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281752 4.724170 0.000000 36 H 9.953337 2.502549 4.741061 4.523081 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562089 3.473270 3.482401 39 H 10.377898 4.302692 4.507413 4.623822 3.485573 40 H 13.889915 4.520850 6.126349 4.664967 6.461755 41 H 12.858345 5.800980 6.571343 6.164232 5.526209 42 H 11.887159 4.723765 3.643597 2.545261 6.708982 43 H 6.627855 5.173381 4.588813 5.251780 5.931969 44 H 11.133521 6.856810 4.778917 5.183879 7.047003 45 H 4.583454 6.843949 5.938076 7.036783 6.643084 46 H 4.598775 5.559539 4.387264 5.894442 3.816334 47 H 2.672886 8.958310 7.709223 9.076278 8.137541 48 H 2.673323 8.039363 6.611542 8.245498 6.065109 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120404 4.662392 2.400290 0.000000 40 H 4.973872 6.189572 6.007236 4.954067 0.000000 41 H 4.497756 6.267655 4.736812 2.502194 4.302630 42 H 6.196080 7.014364 4.497941 5.229186 4.223830 43 H 6.849703 5.676355 6.556615 8.259967 9.370431 44 H 7.089793 8.242458 3.651739 4.471455 6.714668 45 H 7.968661 6.712057 7.407858 9.222109 11.204173 46 H 5.511421 4.978053 4.227726 5.849170 9.409813 47 H 9.698677 8.516839 8.751703 10.635855 13.286641 48 H 7.819804 7.242025 6.308701 7.905746 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431054 7.577747 0.000000 44 H 5.418927 4.165960 9.274583 0.000000 45 H 11.589060 9.329948 2.284358 10.236991 0.000000 46 H 8.332397 7.915509 4.775630 7.386237 4.298247 47 H 13.104335 11.234533 4.719089 11.424039 2.460389 48 H 10.350174 10.114551 6.331467 8.977009 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213912109 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671039138 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3183 2869. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.82D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001071 -0.000001613 -0.000001322 2 9 0.000000663 -0.000000939 0.000000752 3 9 -0.000000632 0.000000911 0.000002139 4 8 -0.000000453 0.000000719 0.000000419 5 7 0.000000197 -0.000000524 0.000001837 6 7 0.000000158 -0.000000253 -0.000001218 7 7 0.000000067 0.000000295 0.000002418 8 7 0.000000402 -0.000000075 0.000003495 9 7 -0.000000506 0.000000880 -0.000002771 10 6 -0.000000103 0.000000055 0.000000548 11 6 0.000000083 -0.000000091 -0.000000537 12 6 0.000000467 -0.000000546 0.000000978 13 6 -0.000000203 0.000000278 0.000000924 14 6 -0.000000360 0.000000465 -0.000001082 15 6 0.000000110 -0.000000550 -0.000000847 16 6 0.000000280 -0.000000221 0.000001112 17 6 -0.000000635 0.000001032 0.000001254 18 6 0.000000583 -0.000000744 -0.000001348 19 6 0.000000030 -0.000000032 0.000001493 20 6 -0.000000810 0.000001254 0.000001579 21 6 0.000000671 -0.000000754 0.000002576 22 6 0.000000850 -0.000001219 -0.000001575 23 6 -0.000000385 0.000000722 0.000001774 24 6 0.000000166 -0.000000351 -0.000001801 25 6 -0.000000312 0.000000023 0.000002988 26 6 0.000000552 -0.000000852 -0.000002296 27 6 -0.000000288 0.000000506 -0.000001541 28 6 0.000000273 -0.000000386 -0.000002747 29 6 -0.000000296 0.000000704 -0.000001671 30 6 -0.000000073 0.000000322 -0.000002354 31 6 -0.000000943 0.000000429 -0.000002294 32 1 0.000000382 -0.000000569 -0.000000527 33 1 0.000000465 -0.000000678 0.000000766 34 1 0.000000761 -0.000001114 0.000000872 35 1 -0.000000645 0.000000912 -0.000001132 36 1 -0.000000531 0.000000760 -0.000000798 37 1 -0.000000254 0.000000300 -0.000001793 38 1 -0.000000440 0.000000724 0.000001087 39 1 -0.000000952 0.000001445 0.000001075 40 1 0.000000345 -0.000000449 0.000001600 41 1 -0.000001194 0.000001830 0.000001838 42 1 0.000000847 -0.000001225 0.000002582 43 1 0.000001199 -0.000001842 -0.000001890 44 1 -0.000000362 0.000000688 0.000003562 45 1 0.000000828 -0.000001387 -0.000002505 46 1 -0.000000550 0.000000724 -0.000001167 47 1 0.000000417 -0.000000836 -0.000002910 48 1 -0.000000943 0.000001272 -0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000404 RMS 0.000000053 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= -1.82D-12 DEPred=-2.26D-11 R= 8.06D-02 Trust test= 8.06D-02 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-5.27208571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 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0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.399617D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641757 2.626067 2 9 0 -3.561103 -1.002396 1.756603 3 9 0 -6.955657 -0.902762 -1.472354 4 8 0 -0.769955 0.268931 -1.209497 5 7 0 -2.130608 1.985612 0.760046 6 7 0 1.554259 -1.071638 0.258289 7 7 0 -1.849542 2.695007 -0.354505 8 7 0 -3.718460 3.485813 0.630241 9 7 0 8.607260 0.942484 -1.740255 10 6 0 -1.496285 -0.218689 -0.105509 11 6 0 -0.874467 -1.586282 0.302048 12 6 0 -1.374057 0.792763 1.062273 13 6 0 -2.971540 -0.418626 -0.465977 14 6 0 -0.802691 -2.538980 -0.892598 15 6 0 0.487234 -1.411449 0.912909 16 6 0 -3.933903 -0.794981 0.471501 17 6 0 -3.418640 -0.215450 -1.772591 18 6 0 2.653125 -0.967872 1.079332 19 6 0 -5.274816 -0.964048 0.165445 20 6 0 -4.753967 -0.374379 -2.131850 21 6 0 -3.251865 2.459124 1.323182 22 6 0 2.408396 -1.239993 2.402977 23 6 0 -5.662025 -0.746227 -1.150342 24 6 0 3.939740 -0.572672 0.493818 25 6 0 -2.830385 3.583197 -0.386492 26 6 0 5.137023 -0.648919 1.222008 27 6 0 3.977523 -0.103027 -0.828187 28 6 0 6.339016 -0.258854 0.653327 29 6 0 5.174313 0.288214 -1.408357 30 6 0 6.362755 0.213474 -0.667784 31 6 0 7.599848 0.615126 -1.259159 32 1 0 -1.534434 -2.011543 1.065260 33 1 0 -0.322346 1.061071 1.186836 34 1 0 -1.753679 0.384214 1.997436 35 1 0 -0.131605 -2.137488 -1.653273 36 1 0 -1.793627 -2.675205 -1.333724 37 1 0 -0.427020 -3.514987 -0.574546 38 1 0 -0.980843 1.219540 -1.284111 39 1 0 -2.686662 0.069147 -2.520303 40 1 0 -5.989027 -1.252755 0.927849 41 1 0 -5.091602 -0.214721 -3.150110 42 1 0 -3.676744 2.036336 2.222519 43 1 0 3.091390 -1.215997 3.240745 44 1 0 -2.896477 4.326351 -1.168976 45 1 0 5.135856 -1.027441 2.239238 46 1 0 3.050980 -0.047827 -1.389614 47 1 0 7.261736 -0.322078 1.221093 48 1 0 5.196941 0.653460 -2.430150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998521 3.459427 6.050407 2.945755 0.000000 6 N 2.562240 5.330729 8.685754 3.058348 4.814227 7 N 5.872972 4.588792 6.345546 2.789689 1.350727 8 N 7.093380 4.630061 5.844650 4.735678 2.188316 9 N 9.346142 12.809358 15.674218 9.416344 11.074359 10 C 3.816996 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594299 2.913394 6.360299 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952528 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155500 7.832297 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326684 17 C 6.231274 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251122 9.942034 4.299524 5.631084 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391097 4.115507 2.358297 4.139677 4.562306 21 C 5.881801 3.502228 5.730217 4.167888 1.341102 22 C 1.712962 6.009091 10.139892 5.042692 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618526 11.076303 5.078465 6.592785 25 C 7.018106 5.114144 6.190380 3.988367 2.087227 26 C 4.704354 8.721705 12.391809 6.453453 7.744199 27 C 4.966227 8.020031 10.981300 4.777269 6.647868 28 C 6.078595 9.989116 13.478928 7.367913 8.762622 29 C 6.285155 9.380307 12.188466 5.947625 7.806728 30 C 6.760330 10.287807 13.389303 7.153467 8.792974 31 C 8.185124 11.673819 14.635989 8.377107 10.031809 32 H 2.798063 2.367218 6.087573 3.310515 4.052879 33 H 3.247200 3.882278 7.411394 2.563251 2.075267 34 H 3.287767 2.290736 6.384069 3.356400 2.058563 35 H 4.398898 4.967611 6.937217 2.528889 5.178810 36 H 4.822854 3.933496 5.459609 3.119499 5.120610 37 H 3.893293 4.644336 7.088927 3.852117 5.911001 38 H 5.147901 4.565161 6.343344 0.976575 2.467266 39 H 6.424919 4.494972 4.501902 2.330641 3.839625 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343930 5.199874 2.600570 4.761988 5.375711 42 H 5.775829 3.076417 5.748187 4.832378 2.128835 43 H 2.450050 6.819382 11.102008 6.076155 6.608587 44 H 7.961001 6.115250 6.626659 4.581091 3.128377 45 H 4.437415 8.710377 12.648959 6.960817 8.004249 46 H 4.891116 7.384412 10.043434 3.838271 5.966973 47 H 6.783150 10.857415 14.481924 8.412201 9.682671 48 H 7.108833 9.847543 12.289216 6.102598 8.102157 6 7 8 9 10 6 N 0.000000 7 N 5.113609 0.000000 8 N 6.979275 2.255649 0.000000 9 N 7.602348 10.692818 12.806684 0.000000 10 C 3.188368 2.945576 4.382091 10.300599 0.000000 11 C 2.483039 4.439738 5.824273 10.023413 1.556622 12 C 3.563343 2.419065 3.596581 10.368378 1.549738 13 C 4.629669 3.311498 4.123618 11.727958 1.531760 14 C 3.005469 5.364705 6.864319 10.069076 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499265 4.148116 4.289150 12.852681 2.570415 17 C 5.439417 3.597749 4.422990 12.081561 2.544528 18 C 1.375641 5.978845 7.786790 6.859392 4.379809 19 C 6.830553 5.039001 4.737039 14.141378 3.860864 20 C 6.781788 4.584296 4.858240 13.431673 3.839634 21 C 6.057979 2.199269 1.323620 12.341948 3.506266 22 C 2.314645 6.420123 7.938149 7.768879 4.752063 23 C 7.359679 5.197160 4.985788 14.380967 4.327049 24 C 2.448461 6.701729 8.668215 5.391894 5.480408 25 C 6.427156 1.323615 1.353479 11.816335 4.038950 26 C 3.734119 7.904387 9.791107 4.832195 6.778508 27 C 2.826808 6.481362 8.615970 4.833159 5.522519 28 C 4.869351 8.763191 10.732004 3.509612 7.872064 29 C 4.210903 7.499187 9.667572 3.510463 6.815515 30 C 5.062683 8.584753 10.678201 2.592190 7.890972 31 C 6.457319 9.717782 11.828558 1.163398 9.206834 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988695 2.716212 4.209841 9.397861 2.164734 34 H 4.010809 3.298573 3.917844 11.028647 2.202752 35 H 2.762651 5.290663 7.049927 9.266151 2.817750 36 H 4.039093 5.459046 6.746872 11.019591 2.762498 37 H 3.254080 6.374639 7.829195 10.141309 3.496985 38 H 3.749031 1.948284 4.036742 9.602944 1.929583 39 H 5.196862 3.505224 4.760686 11.354464 2.707596 40 H 7.575109 5.862132 5.262895 14.999648 4.724600 41 H 7.517909 5.176184 5.465393 13.819755 4.711254 42 H 6.393833 3.227006 2.153618 12.953642 3.906309 43 H 3.358371 7.254970 8.677316 7.739135 5.765310 44 H 7.140338 2.102550 2.149265 12.004702 4.873283 45 H 4.093159 8.329461 10.067634 5.636276 7.080764 46 H 2.450296 5.710491 7.898845 5.654724 4.728186 47 H 5.836448 9.726289 11.636746 3.489861 8.858527 48 H 4.844873 7.624246 9.842387 3.491385 7.138898 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485679 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395261 5.858883 4.277798 2.217103 19 C 4.446224 4.371110 2.449747 4.857959 5.827528 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400165 5.990757 5.397269 22 C 3.912929 4.498504 6.152174 4.781136 2.437328 23 C 5.073050 5.064664 2.795423 5.185896 6.520192 24 C 4.923492 5.515795 6.979307 5.317816 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153291 6.670691 8.285597 6.582104 4.722026 27 C 5.198007 5.745927 6.965649 5.365488 4.114061 28 C 7.343010 7.795167 9.378956 7.654596 5.969859 29 C 6.559494 7.017103 8.230591 6.632014 5.499622 30 C 7.520444 7.949021 9.357849 7.679203 6.297676 31 C 8.893682 9.271007 10.651386 8.982506 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862890 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130570 3.605703 4.904357 40 H 5.163486 5.049769 3.426915 5.645040 6.478222 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966320 2.862694 3.708391 6.236798 5.562465 43 H 4.949856 5.359205 7.150854 5.830838 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339479 6.861294 8.568472 6.881823 4.849361 46 H 4.542874 5.128284 6.104207 4.615588 3.705924 47 H 8.284966 8.708904 10.371859 8.626548 6.868449 48 H 7.024481 7.442743 8.469440 6.967877 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750255 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432162 4.094505 6.831740 4.141351 4.714053 22 C 6.644802 7.241506 1.373309 8.007149 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876812 7.707786 1.467784 9.228708 9.083721 25 C 4.595906 4.086201 7.275284 5.192044 4.733799 26 C 9.103092 9.074959 2.508353 10.470053 10.447747 27 C 8.047275 7.457061 2.478026 9.345289 8.832445 28 C 10.288506 10.054791 3.777563 11.645447 11.437868 29 C 9.363054 8.615404 3.758024 10.640926 9.976633 30 C 10.408464 9.852932 4.267241 11.726632 11.228115 31 C 11.747808 11.061670 5.696007 13.049148 12.424067 32 H 2.754999 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.602999 5.447137 5.719568 34 H 2.910731 4.164708 4.700103 4.191945 5.160251 35 H 4.557901 3.809602 4.073065 5.580082 4.970293 36 H 3.372664 2.980548 5.339610 4.158635 3.833330 37 H 4.559701 4.612163 4.325553 5.527748 5.568759 38 H 3.982592 2.870656 4.855549 5.030654 4.182787 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414480 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338944 4.593263 7.099253 3.973372 5.092394 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476811 4.611395 7.992607 5.951932 5.145314 45 H 9.243347 9.483328 2.740964 10.615401 10.832428 46 H 7.267089 6.483113 2.664671 8.519187 7.846958 47 H 11.230666 11.092517 4.655797 12.597287 12.474858 48 H 9.689678 8.684216 4.627762 10.909222 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711843 8.831850 0.000000 24 C 7.848491 2.536773 9.743063 0.000000 25 C 2.089060 7.647819 5.229299 7.992546 0.000000 26 C 8.946709 3.031412 11.056986 1.403410 9.163933 27 C 7.965994 3.767661 9.666352 1.403456 7.754415 28 C 9.991052 4.412900 12.145606 2.424964 9.996024 29 C 9.120013 4.950958 10.888657 2.425606 8.716439 30 C 10.072130 5.213357 12.072664 2.799705 9.795305 31 C 11.306126 6.618450 13.332006 4.228496 10.879373 32 H 4.796140 4.234464 4.852517 5.688891 5.923529 33 H 3.248880 3.772380 6.102532 4.616792 3.889311 34 H 2.646589 4.486132 5.144081 5.965862 4.132300 35 H 6.302709 4.869319 5.724866 4.861532 6.450921 36 H 5.962126 5.803427 4.326556 6.374327 6.414025 37 H 6.875400 4.699025 5.950029 5.372822 7.496383 38 H 3.673158 5.579504 5.078937 5.530388 3.132635 39 H 4.561120 7.205008 3.375561 7.307945 4.113679 40 H 4.628865 8.526012 2.163880 9.961491 5.923761 41 H 5.526701 9.388180 2.146381 9.745331 5.212953 42 H 1.080777 6.913453 4.802102 8.234450 3.148974 43 H 7.577628 1.081162 9.804315 2.946043 8.441358 44 H 3.134276 8.478485 5.777513 8.573166 1.081169 45 H 9.129576 2.740625 11.320891 2.164255 9.571491 46 H 7.305472 4.027148 8.744225 2.147713 6.984343 47 H 10.875721 5.078812 13.146376 3.409895 10.940128 48 H 9.419673 5.892390 11.023346 3.410797 8.786231 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810995 6.132637 8.076684 7.510989 8.385687 33 H 5.721015 4.889204 6.811798 6.127446 6.989179 34 H 7.010736 6.408449 8.228723 7.720474 8.544533 35 H 6.183973 4.658833 7.121700 5.839245 6.976741 36 H 7.659733 6.338599 8.713610 7.572292 8.678393 37 H 6.511569 5.577258 7.608504 6.821621 7.746688 38 H 6.870229 5.151936 7.714898 6.226456 7.437773 39 H 8.702330 6.877809 9.573003 7.942250 9.238215 40 H 11.146306 10.185168 12.371089 11.508805 12.540430 41 H 11.132327 9.362309 12.046872 10.424762 11.728069 42 H 9.267908 8.513019 10.394505 9.725246 10.605104 43 H 2.929418 4.310468 4.261212 5.311814 5.293563 44 H 9.747165 8.184583 10.470875 9.027818 10.143980 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303187 3.305283 0.000000 34 H 9.906926 2.580053 1.778741 0.000000 35 H 8.216299 3.061734 4.281750 4.724170 0.000000 36 H 9.953352 2.502550 4.741061 4.523082 1.775829 37 H 9.053019 2.485091 4.904461 4.855809 1.774381 38 H 8.601988 4.033102 2.562091 3.473268 3.482402 39 H 10.377903 4.302692 4.507414 4.623817 3.485583 40 H 13.889906 4.520845 6.126348 4.664961 6.461759 41 H 12.858353 5.800979 6.571343 6.164226 5.526221 42 H 11.887113 4.723777 3.643593 2.545261 6.708993 43 H 6.627845 5.173382 4.588810 5.251779 5.931969 44 H 11.133470 6.856812 4.778917 5.183878 7.047004 45 H 4.583455 6.843936 5.938132 7.036827 6.643041 46 H 4.598774 5.559552 4.387150 5.894363 3.816418 47 H 2.672886 8.958303 7.709253 9.076302 8.137517 48 H 2.673323 8.039374 6.611449 8.245430 6.065173 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662399 2.400291 0.000000 40 H 4.973878 6.189572 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196097 7.014376 4.497943 5.229192 4.223854 43 H 6.849704 5.676356 6.556618 8.259973 9.370422 44 H 7.089796 8.242460 3.651737 4.471453 6.714682 45 H 7.968621 6.711994 7.407896 9.222122 11.204175 46 H 5.511484 4.978155 4.227641 5.849160 9.409793 47 H 9.698654 8.516805 8.751727 10.635869 13.286642 48 H 7.819859 7.242110 6.308633 7.905741 11.833667 41 42 43 44 45 41 H 0.000000 42 H 5.994516 0.000000 43 H 10.431056 7.577737 0.000000 44 H 5.418930 4.165960 9.274578 0.000000 45 H 11.589068 9.330002 2.284384 10.237059 0.000000 46 H 8.332397 7.915398 4.775613 7.386092 4.298246 47 H 13.104347 11.234559 4.719096 11.424080 2.460391 48 H 10.350178 10.114443 6.331450 8.976864 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215759701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672887026 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2841 1663. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000887 -0.000001359 -0.000001017 2 9 0.000000683 -0.000000976 0.000000971 3 9 -0.000000359 0.000000935 0.000002210 4 8 -0.000000431 0.000000581 0.000000591 5 7 0.000000626 -0.000000355 0.000002162 6 7 0.000000038 -0.000000106 -0.000001137 7 7 -0.000000480 0.000000071 0.000001948 8 7 0.000000043 -0.000000723 0.000003220 9 7 -0.000000679 0.000000812 -0.000002703 10 6 0.000000100 0.000000115 0.000000271 11 6 0.000000098 -0.000000290 -0.000000514 12 6 0.000000393 -0.000000661 0.000001081 13 6 -0.000000073 0.000000271 0.000000985 14 6 -0.000000353 0.000000563 -0.000001099 15 6 0.000000575 -0.000000596 -0.000001087 16 6 -0.000000037 -0.000000214 0.000000942 17 6 -0.000000737 0.000001025 0.000001074 18 6 0.000000285 -0.000000590 -0.000001742 19 6 0.000000129 -0.000000034 0.000001506 20 6 -0.000000777 0.000001274 0.000001665 21 6 0.000000380 -0.000000542 0.000002711 22 6 0.000000916 -0.000001549 -0.000001617 23 6 -0.000000626 0.000000687 0.000001709 24 6 0.000000204 -0.000000294 -0.000001754 25 6 0.000000399 0.000000715 0.000003285 26 6 0.000000358 -0.000000799 -0.000002249 27 6 -0.000000318 0.000000356 -0.000001555 28 6 0.000000255 -0.000000519 -0.000002344 29 6 -0.000000737 0.000000676 -0.000001881 30 6 -0.000000286 0.000000256 -0.000002276 31 6 -0.000000192 0.000000670 -0.000002597 32 1 0.000000381 -0.000000583 -0.000000529 33 1 0.000000489 -0.000000695 0.000000724 34 1 0.000000809 -0.000001094 0.000000966 35 1 -0.000000649 0.000000914 -0.000001129 36 1 -0.000000543 0.000000770 -0.000000793 37 1 -0.000000270 0.000000333 -0.000001773 38 1 -0.000000512 0.000000713 0.000001089 39 1 -0.000000949 0.000001446 0.000001067 40 1 0.000000331 -0.000000445 0.000001574 41 1 -0.000001175 0.000001832 0.000001842 42 1 0.000000953 -0.000001229 0.000002566 43 1 0.000001229 -0.000001920 -0.000001762 44 1 -0.000000390 0.000000686 0.000003550 45 1 0.000000869 -0.000001307 -0.000002516 46 1 -0.000000483 0.000000696 -0.000001141 47 1 0.000000513 -0.000000785 -0.000002882 48 1 -0.000000885 0.000001264 -0.000001615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000067 Search for a local minimum. Step number 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= -3.09D-11 DEPred=-3.40D-11 R= 9.10D-01 Trust test= 9.10D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-8.30459913D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53149 0.46851 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 0.00000 2.06914 R22 2.06456 0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 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1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 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-3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 -0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 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 0.000025 0.000004 NO Predicted change in Energy=-2.520646D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626066 2 9 0 -3.561108 -1.002401 1.756598 3 9 0 -6.955652 -0.902761 -1.472370 4 8 0 -0.769953 0.268945 -1.209488 5 7 0 -2.130616 1.985610 0.760063 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849551 2.695014 -0.354483 8 7 0 -3.718481 3.485799 0.630258 9 7 0 8.607267 0.942456 -1.740268 10 6 0 -1.496285 -0.218684 -0.105504 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374061 0.792763 1.062283 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802687 -2.538969 -0.892605 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794982 0.471496 17 6 0 -3.418634 -0.215440 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964051 0.165435 20 6 0 -4.753960 -0.374371 -2.131856 21 6 0 -3.251880 2.459110 1.323196 22 6 0 2.408397 -1.239987 2.402976 23 6 0 -5.662020 -0.746225 -1.150353 24 6 0 3.939743 -0.572673 0.493815 25 6 0 -2.830399 3.583199 -0.386467 26 6 0 5.137020 -0.648881 1.222019 27 6 0 3.977533 -0.103071 -0.828205 28 6 0 6.339014 -0.258823 0.653335 29 6 0 5.174324 0.288163 -1.408378 30 6 0 6.362760 0.213460 -0.667792 31 6 0 7.599854 0.615105 -1.259169 32 1 0 -1.534431 -2.011543 1.065256 33 1 0 -0.322352 1.061074 1.186849 34 1 0 -1.753682 0.384207 1.997444 35 1 0 -0.131602 -2.137471 -1.653279 36 1 0 -1.793623 -2.675194 -1.333732 37 1 0 -0.427015 -3.514977 -0.574559 38 1 0 -0.980844 1.219554 -1.284098 39 1 0 -2.686655 0.069161 -2.520301 40 1 0 -5.989028 -1.252762 0.927834 41 1 0 -5.091592 -0.214709 -3.150116 42 1 0 -3.676761 2.036312 2.222528 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896492 4.326358 -1.168946 45 1 0 5.135849 -1.027365 2.239263 46 1 0 3.050994 -0.047900 -1.389642 47 1 0 7.261729 -0.322016 1.221112 48 1 0 5.196956 0.653373 -2.430183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998510 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330735 8.685753 3.058348 4.814234 7 N 5.872962 4.588788 6.345544 2.789692 1.350728 8 N 7.093370 4.630048 5.844637 4.735676 2.188316 9 N 9.346143 12.809368 15.674216 9.416348 11.074383 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594289 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251128 9.942034 4.299520 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881791 3.502216 5.730208 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042685 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618533 11.076302 5.078464 6.592796 25 C 7.018095 5.114137 6.190375 3.988368 2.087228 26 C 4.704354 8.721708 12.391807 6.453445 7.744190 27 C 4.966229 8.020044 10.981301 4.777279 6.647907 28 C 6.078595 9.989120 13.478925 7.367908 8.762620 29 C 6.285157 9.380320 12.188466 5.947634 7.806767 30 C 6.760331 10.287816 13.389301 7.153469 8.792993 31 C 8.185126 11.673828 14.635987 8.377110 10.031831 32 H 2.798065 2.367222 6.087575 3.310515 4.052877 33 H 3.247189 3.882279 7.411394 2.563249 2.075267 34 H 3.287757 2.290738 6.384073 3.356400 2.058564 35 H 4.398901 4.967611 6.937210 2.528889 5.178811 36 H 4.822858 3.933495 5.459604 3.119501 5.120609 37 H 3.893301 4.644338 7.088923 3.852117 5.911001 38 H 5.147892 4.565159 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330642 3.839628 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775820 3.076401 5.748178 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076148 6.608584 44 H 7.960991 6.115243 6.626653 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960804 8.004222 46 H 4.891118 7.384430 10.043435 3.838292 5.967033 47 H 6.783149 10.857416 14.481921 8.412192 9.682658 48 H 7.108835 9.847559 12.289216 6.102613 8.102212 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692844 12.806719 0.000000 10 C 3.188370 2.945577 4.382087 10.300605 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563350 2.419066 3.596580 10.368395 1.549739 13 C 4.629670 3.311497 4.123609 11.727961 1.531760 14 C 3.005466 5.364707 6.864313 10.069066 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499268 4.148113 4.289137 12.852687 2.570415 17 C 5.439415 3.597750 4.422982 12.081559 2.544528 18 C 1.375641 5.978849 7.786796 6.859392 4.379810 19 C 6.830555 5.038998 4.737024 14.141382 3.860864 20 C 6.781786 4.584296 4.858230 13.431670 3.839634 21 C 6.057986 2.199269 1.323619 12.341978 3.506262 22 C 2.314645 6.420119 7.938148 7.768881 4.752060 23 C 7.359679 5.197159 4.985775 14.380967 4.327049 24 C 2.448461 6.701739 8.668229 5.391894 5.480410 25 C 6.427164 1.323615 1.353480 11.816366 4.038949 26 C 3.734121 7.904376 9.791100 4.832196 6.778504 27 C 2.826805 6.481404 8.616015 4.833159 5.522530 28 C 4.869352 8.763188 10.732005 3.509612 7.872062 29 C 4.210900 7.499230 9.667620 3.510463 6.815526 30 C 5.062683 8.584773 10.678228 2.592191 7.890977 31 C 6.457319 9.717806 11.828589 1.163398 9.206840 32 H 3.327859 4.926118 5.931278 10.929370 2.141607 33 H 2.988704 2.716211 4.209843 9.397881 2.164734 34 H 4.010814 3.298573 3.917844 11.028663 2.202753 35 H 2.762648 5.290665 7.049922 9.266140 2.817750 36 H 4.039090 5.459047 6.746864 11.019581 2.762498 37 H 3.254075 6.374640 7.829189 10.141294 3.496985 38 H 3.749034 1.948286 4.036741 9.602956 1.929582 39 H 5.196858 3.505227 4.760683 11.354460 2.707596 40 H 7.575112 5.862128 5.262879 14.999653 4.724600 41 H 7.517906 5.176185 5.465385 13.819749 4.711254 42 H 6.393839 3.227006 2.153618 12.953672 3.906304 43 H 3.358371 7.254966 8.677316 7.739140 5.765307 44 H 7.140346 2.102550 2.149266 12.004736 4.873283 45 H 4.093165 8.329432 10.067606 5.636276 7.080756 46 H 2.450289 5.710559 7.898912 5.654725 4.728206 47 H 5.836451 9.726274 11.636734 3.489861 8.858522 48 H 4.844869 7.624310 9.842456 3.491385 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737412 4.794626 2.440110 4.672663 6.149490 21 C 4.802085 2.524083 3.400158 5.990752 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515803 6.979308 5.317812 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153293 6.670684 8.285594 6.582111 4.722028 27 C 5.198004 5.745957 6.965656 5.365468 4.114059 28 C 7.343012 7.795166 9.378954 7.654600 5.969860 29 C 6.559491 7.017132 8.230597 6.631995 5.499621 30 C 7.520443 7.949035 9.357851 7.679196 6.297676 31 C 8.893681 9.271023 10.651389 8.982497 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478225 41 H 5.619856 5.707832 3.426486 5.375244 7.004545 42 H 4.966314 2.862693 3.708383 6.236790 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339485 6.861274 8.568467 6.881843 4.849365 46 H 4.542867 5.128330 6.104219 4.615553 3.705921 47 H 8.284968 8.708894 10.371855 8.626558 6.868451 48 H 7.024476 7.442783 8.469449 6.967849 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094501 6.831746 4.141341 4.714047 22 C 6.644804 7.241503 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707784 1.467784 9.228710 9.083718 25 C 4.595900 4.086200 7.275289 5.192037 4.733797 26 C 9.103092 9.074954 2.508353 10.470053 10.447742 27 C 8.047284 7.457062 2.478026 9.345295 8.832444 28 C 10.288507 10.054786 3.777563 11.645447 11.437863 29 C 9.363062 8.615405 3.758024 10.640932 9.976632 30 C 10.408469 9.852930 4.267242 11.726635 11.228112 31 C 11.747813 11.061668 5.696007 13.049151 12.424064 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910734 4.164712 4.700106 4.191949 5.160255 35 H 4.557899 3.809596 4.073063 5.580078 4.970287 36 H 3.372661 2.980545 5.339608 4.158631 3.833326 37 H 4.559701 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338932 4.593257 7.099259 3.973360 5.092387 43 H 7.563117 8.277383 2.219313 8.917085 9.545820 44 H 5.476805 4.611394 7.992612 5.951925 5.145311 45 H 9.243344 9.483322 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230664 11.092511 4.655797 12.597286 12.474852 48 H 9.689689 8.684219 4.627762 10.909230 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848504 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229294 7.992558 0.000000 26 C 8.946703 3.031410 11.056984 1.403410 9.163923 27 C 7.966035 3.767664 9.666354 1.403456 7.754460 28 C 9.991053 4.412899 12.145603 2.424964 9.996022 29 C 9.120056 4.950961 10.888659 2.425607 8.716487 30 C 10.072154 5.213359 12.072664 2.799705 9.795328 31 C 11.306154 6.618452 13.332006 4.228497 10.879401 32 H 4.796134 4.234464 4.852519 5.688891 5.923527 33 H 3.248882 3.772377 6.102532 4.616803 3.889311 34 H 2.646589 4.486129 5.144085 5.965870 4.132300 35 H 6.302706 4.869320 5.724860 4.861528 6.450921 36 H 5.962119 5.803428 4.326551 6.374324 6.414024 37 H 6.875395 4.699027 5.950026 5.372816 7.496382 38 H 3.673157 5.579499 5.078935 5.530391 3.132637 39 H 4.561119 7.205003 3.375561 7.307940 4.113681 40 H 4.628853 8.526016 2.163879 9.961495 5.923753 41 H 5.526696 9.388177 2.146381 9.745327 5.212951 42 H 1.080777 6.913454 4.802092 8.234463 3.148975 43 H 7.577628 1.081162 9.804316 2.946045 8.441356 44 H 3.134277 8.478482 5.777507 8.573178 1.081169 45 H 9.129550 2.740621 11.320888 2.164256 9.571461 46 H 7.305533 4.027152 8.744229 2.147713 6.984413 47 H 10.875710 5.078810 13.146372 3.409895 10.940113 48 H 9.419734 5.892393 11.023349 3.410798 8.786301 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721007 4.889241 6.811796 6.127482 6.989196 34 H 7.010729 6.408475 8.228721 7.720500 8.544546 35 H 6.183981 4.658811 7.121704 5.839223 6.976733 36 H 7.659740 6.338581 8.713614 7.572274 8.678386 37 H 6.511580 5.577228 7.608509 6.821592 7.746675 38 H 6.870220 5.151959 7.714893 6.226478 7.437781 39 H 8.702323 6.877808 9.572996 7.942249 9.238210 40 H 11.146307 10.185175 12.371091 11.508813 12.540435 41 H 11.132321 9.362305 12.046865 10.424757 11.728063 42 H 9.267902 8.513057 10.394507 9.725287 10.605127 43 H 2.929414 4.310474 4.261212 5.311820 5.293567 44 H 9.747155 8.184630 10.470873 9.027869 10.144005 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305283 0.000000 34 H 9.906941 2.580051 1.778741 0.000000 35 H 8.216290 3.061735 4.281752 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053005 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485577 40 H 13.889912 4.520848 6.126349 4.664964 6.461757 41 H 12.858347 5.800980 6.571343 6.164230 5.526214 42 H 11.887140 4.723769 3.643595 2.545260 6.708987 43 H 6.627850 5.173382 4.588807 5.251776 5.931970 44 H 11.133500 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843942 5.938106 7.036806 6.643061 46 H 4.598774 5.559546 4.387207 5.894403 3.816377 47 H 2.672886 8.958306 7.709241 9.076292 8.137527 48 H 2.673323 8.039369 6.611497 8.245466 6.065141 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662396 2.400290 0.000000 40 H 4.973874 6.189572 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502194 4.302630 42 H 6.196086 7.014368 4.497942 5.229189 4.223840 43 H 6.849705 5.676358 6.556613 8.259968 9.370427 44 H 7.089795 8.242460 3.651739 4.471455 6.714674 45 H 7.968639 6.712023 7.407877 9.222114 11.204175 46 H 5.511453 4.978105 4.227683 5.849163 9.409803 47 H 9.698664 8.516820 8.751716 10.635861 13.286643 48 H 7.819831 7.242067 6.308668 7.905742 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577739 0.000000 44 H 5.418929 4.165960 9.274576 0.000000 45 H 11.589063 9.329978 2.284372 10.237028 0.000000 46 H 8.332395 7.915453 4.775621 7.386165 4.298246 47 H 13.104339 11.234550 4.719093 11.424063 2.460390 48 H 10.350174 10.114499 6.331458 8.976939 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216194520 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673321547 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3340 1616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001078 -0.000001578 -0.000001287 2 9 0.000000652 -0.000000943 0.000000775 3 9 -0.000000586 0.000000913 0.000002155 4 8 -0.000000460 0.000000715 0.000000451 5 7 0.000000375 -0.000000387 0.000001789 6 7 0.000000164 -0.000000199 -0.000001275 7 7 -0.000000089 0.000000256 0.000002444 8 7 0.000000301 -0.000000101 0.000003469 9 7 -0.000000659 0.000000834 -0.000002699 10 6 -0.000000056 0.000000067 0.000000510 11 6 0.000000110 -0.000000163 -0.000000555 12 6 0.000000385 -0.000000522 0.000001016 13 6 -0.000000190 0.000000274 0.000000887 14 6 -0.000000374 0.000000488 -0.000001085 15 6 0.000000125 -0.000000513 -0.000000791 16 6 0.000000231 -0.000000225 0.000001098 17 6 -0.000000649 0.000001030 0.000001239 18 6 0.000000573 -0.000000702 -0.000001334 19 6 0.000000061 -0.000000032 0.000001511 20 6 -0.000000792 0.000001254 0.000001613 21 6 0.000000607 -0.000000849 0.000002643 22 6 0.000000861 -0.000001311 -0.000001633 23 6 -0.000000440 0.000000721 0.000001727 24 6 0.000000155 -0.000000373 -0.000001803 25 6 -0.000000096 0.000000046 0.000002959 26 6 0.000000386 -0.000000792 -0.000002294 27 6 -0.000000329 0.000000373 -0.000001483 28 6 0.000000249 -0.000000549 -0.000002366 29 6 -0.000000676 0.000000726 -0.000001852 30 6 -0.000000320 0.000000241 -0.000002223 31 6 -0.000000184 0.000000667 -0.000002644 32 1 0.000000394 -0.000000589 -0.000000533 33 1 0.000000455 -0.000000684 0.000000743 34 1 0.000000784 -0.000001112 0.000000890 35 1 -0.000000638 0.000000923 -0.000001138 36 1 -0.000000531 0.000000766 -0.000000795 37 1 -0.000000257 0.000000310 -0.000001785 38 1 -0.000000441 0.000000711 0.000001074 39 1 -0.000000953 0.000001433 0.000001086 40 1 0.000000335 -0.000000449 0.000001599 41 1 -0.000001193 0.000001829 0.000001836 42 1 0.000000856 -0.000001211 0.000002599 43 1 0.000001193 -0.000001874 -0.000001874 44 1 -0.000000381 0.000000704 0.000003555 45 1 0.000000858 -0.000001358 -0.000002527 46 1 -0.000000517 0.000000743 -0.000001166 47 1 0.000000506 -0.000000815 -0.000002922 48 1 -0.000000884 0.000001305 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001211 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 0.000000042 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.32D-11 DEPred=-2.52D-11 R=-5.23D-01 Trust test=-5.23D-01 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.59351795D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002983 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 -0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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-0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.101390D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641762 2.626066 2 9 0 -3.561103 -1.002391 1.756606 3 9 0 -6.955659 -0.902761 -1.472349 4 8 0 -0.769956 0.268928 -1.209500 5 7 0 -2.130604 1.985612 0.760043 6 7 0 1.554258 -1.071639 0.258289 7 7 0 -1.849539 2.695006 -0.354509 8 7 0 -3.718457 3.485813 0.630236 9 7 0 8.607258 0.942492 -1.740252 10 6 0 -1.496285 -0.218690 -0.105510 11 6 0 -0.874467 -1.586284 0.302047 12 6 0 -1.374054 0.792764 1.062270 13 6 0 -2.971540 -0.418627 -0.465977 14 6 0 -0.802692 -2.538982 -0.892598 15 6 0 0.487233 -1.411451 0.912909 16 6 0 -3.933902 -0.794979 0.471504 17 6 0 -3.418641 -0.215453 -1.772591 18 6 0 2.653125 -0.967874 1.079333 19 6 0 -5.274816 -0.964045 0.165449 20 6 0 -4.753968 -0.374382 -2.131848 21 6 0 -3.251861 2.459125 1.323178 22 6 0 2.408396 -1.239998 2.402977 23 6 0 -5.662026 -0.746227 -1.150338 24 6 0 3.939739 -0.572673 0.493819 25 6 0 -2.830381 3.583197 -0.386497 26 6 0 5.137023 -0.648925 1.222007 27 6 0 3.977520 -0.103020 -0.828183 28 6 0 6.339016 -0.258859 0.653326 29 6 0 5.174310 0.288224 -1.408353 30 6 0 6.362754 0.213478 -0.667782 31 6 0 7.599847 0.615133 -1.259156 32 1 0 -1.534435 -2.011543 1.065260 33 1 0 -0.322343 1.061071 1.186832 34 1 0 -1.753675 0.384216 1.997434 35 1 0 -0.131605 -2.137491 -1.653273 36 1 0 -1.793628 -2.675206 -1.333724 37 1 0 -0.427023 -3.514989 -0.574545 38 1 0 -0.980842 1.219537 -1.284114 39 1 0 -2.686663 0.069142 -2.520303 40 1 0 -5.989027 -1.252749 0.927853 41 1 0 -5.091604 -0.214726 -3.150108 42 1 0 -3.676741 2.036338 2.222516 43 1 0 3.091390 -1.216003 3.240744 44 1 0 -2.896473 4.326350 -1.168982 45 1 0 5.135857 -1.027454 2.239234 46 1 0 3.050977 -0.047815 -1.389609 47 1 0 7.261737 -0.322086 1.221091 48 1 0 5.196937 0.653476 -2.430143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549467 4.266677 6.301180 0.000000 5 N 4.998524 3.459426 6.050408 2.945755 0.000000 6 N 2.562240 5.330728 8.685754 3.058348 4.814224 7 N 5.872976 4.588791 6.345546 2.789690 1.350727 8 N 7.093382 4.630058 5.844649 4.735677 2.188316 9 N 9.346142 12.809355 15.674218 9.416344 11.074351 10 C 3.816997 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395310 3.813933 12 C 3.594301 2.913394 6.360300 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826776 14 C 3.952527 4.121677 6.393147 2.825925 4.996651 15 C 1.749683 4.155499 7.832296 2.984764 4.291442 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231274 3.618673 3.615665 2.750860 3.594157 18 C 2.537152 6.251121 9.942034 4.299525 5.631082 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391097 4.115507 2.358297 4.139677 4.562307 21 C 5.881803 3.502225 5.730216 4.167887 1.341102 22 C 1.712962 6.009090 10.139892 5.042694 5.805714 23 C 7.502191 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618525 11.076302 5.078465 6.592781 25 C 7.018109 5.114143 6.190381 3.988367 2.087227 26 C 4.704354 8.721704 12.391809 6.453454 7.744198 27 C 4.966227 8.020027 10.981300 4.777267 6.647859 28 C 6.078595 9.989115 13.478928 7.367914 8.762620 29 C 6.285155 9.380303 12.188466 5.947623 7.806718 30 C 6.760329 10.287804 13.389303 7.153466 8.792967 31 C 8.185125 11.673816 14.635990 8.377107 10.031802 32 H 2.798063 2.367220 6.087572 3.310515 4.052879 33 H 3.247204 3.882278 7.411394 2.563251 2.075267 34 H 3.287768 2.290736 6.384070 3.356400 2.058564 35 H 4.398897 4.967613 6.937219 2.528888 5.178810 36 H 4.822853 3.933500 5.459610 3.119497 5.120610 37 H 3.893291 4.644338 7.088926 3.852116 5.911001 38 H 5.147904 4.565160 6.343345 0.976575 2.467266 39 H 6.424919 4.494972 4.501902 2.330641 3.839627 40 H 6.968551 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761988 5.375713 42 H 5.775831 3.076413 5.748186 4.832378 2.128835 43 H 2.450050 6.819381 11.102008 6.076157 6.608589 44 H 7.961004 6.115249 6.626660 4.581091 3.128377 45 H 4.437415 8.710377 12.648959 6.960819 8.004251 46 H 4.891116 7.384408 10.043433 3.838267 5.966960 47 H 6.783150 10.857414 14.481924 8.412202 9.682670 48 H 7.108833 9.847539 12.289216 6.102594 8.102144 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602348 10.692811 12.806676 0.000000 10 C 3.188367 2.945576 4.382090 10.300597 0.000000 11 C 2.483039 4.439738 5.824272 10.023413 1.556622 12 C 3.563340 2.419065 3.596581 10.368372 1.549739 13 C 4.629669 3.311498 4.123617 11.727957 1.531760 14 C 3.005470 5.364705 6.864318 10.069079 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528675 16 C 5.499264 4.148116 4.289148 12.852680 2.570415 17 C 5.439416 3.597751 4.422989 12.081561 2.544528 18 C 1.375641 5.978844 7.786788 6.859392 4.379809 19 C 6.830553 5.039002 4.737036 14.141378 3.860864 20 C 6.781788 4.584298 4.858239 13.431674 3.839634 21 C 6.057975 2.199269 1.323620 12.341941 3.506265 22 C 2.314645 6.420125 7.938150 7.768880 4.752063 23 C 7.359679 5.197161 4.985786 14.380968 4.327050 24 C 2.448461 6.701726 8.668211 5.391895 5.480406 25 C 6.427154 1.323615 1.353480 11.816327 4.038950 26 C 3.734118 7.904387 9.791107 4.832196 6.778508 27 C 2.826808 6.481353 8.615960 4.833160 5.522516 28 C 4.869350 8.763189 10.732002 3.509613 7.872064 29 C 4.210903 7.499176 9.667561 3.510463 6.815512 30 C 5.062683 8.584747 10.678195 2.592191 7.890970 31 C 6.457320 9.717775 11.828550 1.163398 9.206833 32 H 3.327860 4.926119 5.931283 10.929372 2.141607 33 H 2.988691 2.716212 4.209841 9.397854 2.164734 34 H 4.010805 3.298573 3.917844 11.028640 2.202753 35 H 2.762652 5.290663 7.049926 9.266153 2.817750 36 H 4.039093 5.459045 6.746871 11.019593 2.762498 37 H 3.254082 6.374639 7.829193 10.141314 3.496985 38 H 3.749030 1.948284 4.036741 9.602941 1.929583 39 H 5.196862 3.505226 4.760687 11.354465 2.707596 40 H 7.575108 5.862132 5.262892 14.999647 4.724600 41 H 7.517909 5.176186 5.465393 13.819757 4.711254 42 H 6.393830 3.227006 2.153618 12.953635 3.906308 43 H 3.358371 7.254973 8.677318 7.739136 5.765311 44 H 7.140335 2.102550 2.149266 12.004694 4.873283 45 H 4.093159 8.329464 10.067638 5.636277 7.080765 46 H 2.450296 5.710478 7.898831 5.654725 4.728182 47 H 5.836448 9.726289 11.636746 3.489862 8.858527 48 H 4.844873 7.624233 9.842373 3.491385 7.138894 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834944 4.485679 17 C 3.557544 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395259 5.858882 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857960 5.827528 20 C 4.737413 4.794626 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400163 5.990757 5.397268 22 C 3.912929 4.498505 6.152175 4.781135 2.437328 23 C 5.073050 5.064665 2.795423 5.185897 6.520191 24 C 4.923492 5.515791 6.979306 5.317817 3.577567 25 C 5.569849 3.465015 4.005101 6.469060 6.135269 26 C 6.153290 6.670690 8.285596 6.582103 4.722026 27 C 5.198007 5.745919 6.965647 5.365491 4.114061 28 C 7.343010 7.795165 9.378956 7.654596 5.969859 29 C 6.559494 7.017095 8.230588 6.632018 5.499622 30 C 7.520444 7.949015 9.357848 7.679205 6.297676 31 C 8.893683 9.271001 10.651385 8.982509 7.708059 32 H 1.094942 2.808891 2.635781 2.155654 2.114347 33 H 2.845377 1.092520 3.455362 4.185109 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069574 35 H 2.163088 4.183807 3.525535 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728841 39 H 3.740341 3.883478 2.130570 3.605701 4.904357 40 H 5.163487 5.049769 3.426916 5.645042 6.478221 41 H 5.619857 5.707832 3.426486 5.375247 7.004547 42 H 4.966319 2.862693 3.708390 6.236797 5.562463 43 H 4.949856 5.359206 7.150854 5.830837 3.498379 44 H 6.419631 4.447749 4.797359 7.182832 6.978975 45 H 6.339478 6.861296 8.568472 6.881821 4.849361 46 H 4.542874 5.128273 6.104204 4.615593 3.705925 47 H 8.284965 8.708903 10.371859 8.626547 6.868449 48 H 7.024481 7.442733 8.469437 6.967882 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750255 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432160 4.094505 6.831738 4.141350 4.714053 22 C 6.644801 7.241506 1.373309 8.007149 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876811 7.707786 1.467783 9.228707 9.083721 25 C 4.595905 4.086202 7.275283 5.192043 4.733800 26 C 9.103091 9.074959 2.508353 10.470052 10.447747 27 C 8.047273 7.457060 2.478026 9.345288 8.832444 28 C 10.288505 10.054791 3.777563 11.645446 11.437869 29 C 9.363051 8.615403 3.758024 10.640924 9.976633 30 C 10.408462 9.852932 4.267242 11.726631 11.228116 31 C 11.747807 11.061670 5.696007 13.049147 12.424068 32 H 2.754999 3.850918 4.315681 3.987150 4.823608 33 H 4.123103 4.469313 3.602996 5.447138 5.719568 34 H 2.910732 4.164709 4.700100 4.191946 5.160252 35 H 4.557903 3.809602 4.073064 5.580085 4.970295 36 H 3.372666 2.980547 5.339610 4.158637 3.833329 37 H 4.559702 4.612161 4.325554 5.527749 5.568758 38 H 3.982592 2.870657 4.855550 5.030654 4.182788 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846172 2.167109 8.856423 3.404109 1.084593 42 H 3.338942 4.593262 7.099250 3.973370 5.092394 43 H 7.563114 8.277387 2.219312 8.917081 9.545822 44 H 5.476811 4.611396 7.992607 5.951932 5.145315 45 H 9.243346 9.483329 2.740964 10.615400 10.832429 46 H 7.267086 6.483111 2.664671 8.519185 7.846957 47 H 11.230665 11.092518 4.655797 12.597287 12.474858 48 H 9.689675 8.684215 4.627762 10.909220 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848487 2.536773 9.743062 0.000000 25 C 2.089060 7.647821 5.229300 7.992543 0.000000 26 C 8.946708 3.031412 11.056986 1.403410 9.163933 27 C 7.965984 3.767660 9.666351 1.403456 7.754406 28 C 9.991049 4.412900 12.145606 2.424964 9.996023 29 C 9.120003 4.950957 10.888657 2.425606 8.716428 30 C 10.072124 5.213357 12.072664 2.799705 9.795298 31 C 11.306119 6.618450 13.332007 4.228497 10.879366 32 H 4.796139 4.234464 4.852516 5.688891 5.923529 33 H 3.248881 3.772381 6.102532 4.616788 3.889311 34 H 2.646589 4.486131 5.144082 5.965858 4.132300 35 H 6.302709 4.869318 5.724868 4.861533 6.450921 36 H 5.962125 5.803427 4.326557 6.374328 6.414024 37 H 6.875399 4.699023 5.950028 5.372824 7.496382 38 H 3.673157 5.579506 5.078938 5.530387 3.132635 39 H 4.561121 7.205010 3.375561 7.307945 4.113681 40 H 4.628862 8.526011 2.163880 9.961490 5.923760 41 H 5.526701 9.388181 2.146381 9.745332 5.212954 42 H 1.080777 6.913453 4.802101 8.234446 3.148975 43 H 7.577630 1.081162 9.804315 2.946043 8.441361 44 H 3.134277 8.478488 5.777513 8.573163 1.081169 45 H 9.129579 2.740626 11.320891 2.164255 9.571495 46 H 7.305459 4.027147 8.744224 2.147713 6.984329 47 H 10.875721 5.078812 13.146376 3.409895 10.940129 48 H 9.419659 5.892389 11.023345 3.410798 8.786216 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132638 8.076684 7.510989 8.385687 33 H 5.721014 4.889194 6.811794 6.127436 6.989172 34 H 7.010733 6.408440 8.228719 7.720465 8.544527 35 H 6.183971 4.658837 7.121699 5.839248 6.976743 36 H 7.659732 6.338601 8.713610 7.572295 8.678395 37 H 6.511568 5.577264 7.608504 6.821628 7.746691 38 H 6.870230 5.151930 7.714898 6.226450 7.437770 39 H 8.702331 6.877809 9.573004 7.942250 9.238215 40 H 11.146304 10.185166 12.371088 11.508803 12.540429 41 H 11.132328 9.362309 12.046873 10.424762 11.728070 42 H 9.267906 8.513009 10.394502 9.725236 10.605097 43 H 2.929418 4.310467 4.261212 5.311813 5.293563 44 H 9.747166 8.184574 10.470874 9.027807 10.143974 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303180 3.305284 0.000000 34 H 9.906920 2.580054 1.778741 0.000000 35 H 8.216301 3.061734 4.281748 4.724169 0.000000 36 H 9.953354 2.502550 4.741060 4.523083 1.775829 37 H 9.053024 2.485090 4.904461 4.855809 1.774381 38 H 8.601985 4.033102 2.562090 3.473269 3.482401 39 H 10.377904 4.302691 4.507414 4.623818 3.485583 40 H 13.889905 4.520845 6.126348 4.664961 6.461762 41 H 12.858355 5.800977 6.571343 6.164227 5.526222 42 H 11.887106 4.723776 3.643593 2.545261 6.708992 43 H 6.627846 5.173381 4.588812 5.251778 5.931968 44 H 11.133463 6.856812 4.778917 5.183879 7.047004 45 H 4.583456 6.843935 5.938134 7.036826 6.643038 46 H 4.598775 5.559552 4.387136 5.894353 3.816424 47 H 2.672886 8.958302 7.709252 9.076299 8.137515 48 H 2.673323 8.039375 6.611436 8.245420 6.065178 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978958 4.819331 0.000000 39 H 3.120405 4.662397 2.400292 0.000000 40 H 4.973881 6.189573 6.007239 4.954067 0.000000 41 H 4.497762 6.267662 4.736814 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229192 4.223851 43 H 6.849703 5.676355 6.556621 8.259974 9.370421 44 H 7.089795 8.242459 3.651737 4.471455 6.714681 45 H 7.968618 6.711991 7.407899 9.222123 11.204174 46 H 5.511489 4.978164 4.227632 5.849160 9.409791 47 H 9.698653 8.516805 8.751729 10.635871 13.286642 48 H 7.819863 7.242118 6.308626 7.905740 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431057 7.577738 0.000000 44 H 5.418932 4.165960 9.274582 0.000000 45 H 11.589068 9.330004 2.284385 10.237064 0.000000 46 H 8.332398 7.915385 4.775612 7.386079 4.298246 47 H 13.104348 11.234559 4.719097 11.424081 2.460391 48 H 10.350179 10.114430 6.331449 8.976849 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216652816 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673780076 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.22D-15 for 1898. 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 3.44D-15 for 1898. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000874 -0.000001413 -0.000001025 2 9 0.000000684 -0.000000966 0.000000908 3 9 -0.000000435 0.000000927 0.000002185 4 8 -0.000000409 0.000000596 0.000000593 5 7 0.000000517 -0.000000457 0.000002183 6 7 0.000000025 -0.000000127 -0.000001064 7 7 -0.000000323 0.000000120 0.000002043 8 7 0.000000213 -0.000000638 0.000003262 9 7 -0.000000682 0.000000814 -0.000002694 10 6 0.000000017 0.000000109 0.000000312 11 6 0.000000093 -0.000000224 -0.000000506 12 6 0.000000423 -0.000000691 0.000001022 13 6 -0.000000129 0.000000294 0.000000994 14 6 -0.000000351 0.000000544 -0.000001105 15 6 0.000000613 -0.000000567 -0.000001121 16 6 0.000000046 -0.000000205 0.000000967 17 6 -0.000000679 0.000001021 0.000001143 18 6 0.000000228 -0.000000634 -0.000001782 19 6 0.000000123 -0.000000034 0.000001500 20 6 -0.000000794 0.000001271 0.000001621 21 6 0.000000411 -0.000000509 0.000002605 22 6 0.000000923 -0.000001495 -0.000001608 23 6 -0.000000569 0.000000688 0.000001763 24 6 0.000000194 -0.000000310 -0.000001773 25 6 0.000000104 0.000000636 0.000003254 26 6 0.000000474 -0.000000761 -0.000002303 27 6 -0.000000248 0.000000389 -0.000001574 28 6 0.000000269 -0.000000448 -0.000002568 29 6 -0.000000539 0.000000672 -0.000001776 30 6 -0.000000301 0.000000245 -0.000002242 31 6 -0.000000438 0.000000593 -0.000002498 32 1 0.000000378 -0.000000590 -0.000000517 33 1 0.000000510 -0.000000688 0.000000734 34 1 0.000000790 -0.000001090 0.000000945 35 1 -0.000000657 0.000000908 -0.000001120 36 1 -0.000000542 0.000000762 -0.000000800 37 1 -0.000000265 0.000000321 -0.000001784 38 1 -0.000000522 0.000000712 0.000001086 39 1 -0.000000947 0.000001457 0.000001060 40 1 0.000000337 -0.000000444 0.000001576 41 1 -0.000001177 0.000001835 0.000001832 42 1 0.000000954 -0.000001227 0.000002541 43 1 0.000001241 -0.000001906 -0.000001741 44 1 -0.000000375 0.000000671 0.000003572 45 1 0.000000863 -0.000001323 -0.000002472 46 1 -0.000000496 0.000000699 -0.000001150 47 1 0.000000465 -0.000000791 -0.000002898 48 1 -0.000000892 0.000001253 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000053 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 1.27D-11 DEPred=-1.10D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 8.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-5.16375854D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 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0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.283112D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641741 2.626066 2 9 0 -3.561111 -1.002402 1.756596 3 9 0 -6.955648 -0.902761 -1.472378 4 8 0 -0.769952 0.268952 -1.209482 5 7 0 -2.130620 1.985610 0.760072 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849556 2.695018 -0.354471 8 7 0 -3.718492 3.485790 0.630267 9 7 0 8.607271 0.942442 -1.740275 10 6 0 -1.496285 -0.218680 -0.105502 11 6 0 -0.874464 -1.586275 0.302044 12 6 0 -1.374063 0.792763 1.062289 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802686 -2.538963 -0.892609 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794982 0.471493 17 6 0 -3.418631 -0.215436 -1.772594 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964051 0.165429 20 6 0 -4.753956 -0.374367 -2.131859 21 6 0 -3.251889 2.459102 1.323203 22 6 0 2.408397 -1.239983 2.402975 23 6 0 -5.662018 -0.746224 -1.150358 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830406 3.583200 -0.386455 26 6 0 5.137018 -0.648863 1.222024 27 6 0 3.977537 -0.103093 -0.828213 28 6 0 6.339014 -0.258808 0.653339 29 6 0 5.174329 0.288138 -1.408389 30 6 0 6.362763 0.213453 -0.667796 31 6 0 7.599858 0.615094 -1.259175 32 1 0 -1.534430 -2.011543 1.065254 33 1 0 -0.322354 1.061075 1.186855 34 1 0 -1.753682 0.384204 1.997449 35 1 0 -0.131601 -2.137463 -1.653281 36 1 0 -1.793621 -2.675188 -1.333736 37 1 0 -0.427012 -3.514972 -0.574565 38 1 0 -0.980846 1.219560 -1.284091 39 1 0 -2.686651 0.069167 -2.520300 40 1 0 -5.989029 -1.252764 0.927827 41 1 0 -5.091587 -0.214704 -3.150120 42 1 0 -3.676770 2.036299 2.222532 43 1 0 3.091390 -1.215989 3.240744 44 1 0 -2.896501 4.326361 -1.168932 45 1 0 5.135845 -1.027329 2.239275 46 1 0 3.051001 -0.047935 -1.389656 47 1 0 7.261727 -0.321987 1.221121 48 1 0 5.196964 0.653332 -2.430199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998505 3.459419 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685752 3.058347 4.814238 7 N 5.872957 4.588785 6.345543 2.789693 1.350728 8 N 7.093365 4.630039 5.844628 4.735675 2.188317 9 N 9.346144 12.809373 15.674214 9.416349 11.074396 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594283 2.913392 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121676 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832296 2.984758 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326680 17 C 6.231269 3.618674 3.615665 2.750860 3.594158 18 C 2.537153 6.251131 9.942033 4.299518 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391094 4.115507 2.358297 4.139677 4.562308 21 C 5.881786 3.502208 5.730203 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042681 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618537 11.076301 5.078463 6.592801 25 C 7.018090 5.114132 6.190371 3.988369 2.087228 26 C 4.704354 8.721709 12.391806 6.453441 7.744186 27 C 4.966230 8.020050 10.981300 4.777283 6.647926 28 C 6.078595 9.989122 13.478923 7.367905 8.762619 29 C 6.285157 9.380327 12.188465 5.947639 7.806786 30 C 6.760331 10.287820 13.389300 7.153469 8.793003 31 C 8.185127 11.673833 14.635986 8.377111 10.031843 32 H 2.798065 2.367225 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563247 2.075267 34 H 3.287751 2.290739 6.384076 3.356400 2.058564 35 H 4.398903 4.967612 6.937207 2.528890 5.178811 36 H 4.822860 3.933495 5.459601 3.119502 5.120609 37 H 3.893305 4.644340 7.088921 3.852117 5.911001 38 H 5.147888 4.565158 6.343340 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839631 40 H 6.968558 2.577659 2.611099 5.841445 5.040092 41 H 8.343926 5.199874 2.600570 4.761988 5.375715 42 H 5.775814 3.076391 5.748172 4.832373 2.128834 43 H 2.450049 6.819390 11.102009 6.076144 6.608582 44 H 7.960986 6.115238 6.626648 4.581094 3.128377 45 H 4.437414 8.710376 12.648957 6.960798 8.004209 46 H 4.891119 7.384438 10.043436 3.838302 5.967062 47 H 6.783149 10.857417 14.481919 8.412187 9.682652 48 H 7.108836 9.847567 12.289216 6.102621 8.102240 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692858 12.806738 0.000000 10 C 3.188371 2.945577 4.382084 10.300608 0.000000 11 C 2.483039 4.439740 5.824266 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368404 1.549739 13 C 4.629670 3.311497 4.123604 11.727963 1.531760 14 C 3.005464 5.364708 6.864309 10.069062 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499269 4.148111 4.289129 12.852689 2.570415 17 C 5.439413 3.597751 4.422978 12.081558 2.544528 18 C 1.375640 5.978852 7.786800 6.859393 4.379810 19 C 6.830556 5.038996 4.737014 14.141384 3.860864 20 C 6.781784 4.584297 4.858224 13.431668 3.839633 21 C 6.057989 2.199269 1.323619 12.341995 3.506260 22 C 2.314644 6.420118 7.938148 7.768883 4.752058 23 C 7.359679 5.197158 4.985766 14.380966 4.327050 24 C 2.448461 6.701745 8.668237 5.391895 5.480411 25 C 6.427168 1.323615 1.353480 11.816383 4.038949 26 C 3.734122 7.904372 9.791098 4.832196 6.778503 27 C 2.826803 6.481425 8.616038 4.833160 5.522536 28 C 4.869353 8.763187 10.732007 3.509612 7.872062 29 C 4.210899 7.499252 9.667645 3.510463 6.815532 30 C 5.062683 8.584784 10.678243 2.592191 7.890979 31 C 6.457319 9.717818 11.828607 1.163398 9.206843 32 H 3.327859 4.926118 5.931275 10.929370 2.141607 33 H 2.988708 2.716211 4.209844 9.397891 2.164734 34 H 4.010817 3.298573 3.917844 11.028670 2.202754 35 H 2.762646 5.290667 7.049920 9.266135 2.817750 36 H 4.039089 5.459048 6.746858 11.019577 2.762498 37 H 3.254072 6.374641 7.829185 10.141286 3.496985 38 H 3.749036 1.948288 4.036741 9.602962 1.929582 39 H 5.196856 3.505230 4.760681 11.354458 2.707596 40 H 7.575113 5.862126 5.262868 14.999656 4.724600 41 H 7.517903 5.176186 5.465380 13.819745 4.711254 42 H 6.393842 3.227006 2.153619 12.953688 3.906301 43 H 3.358371 7.254964 8.677317 7.739142 5.765306 44 H 7.140350 2.102550 2.149266 12.004754 4.873283 45 H 4.093167 8.329419 10.067594 5.636276 7.080752 46 H 2.450286 5.710592 7.898945 5.654725 4.728215 47 H 5.836452 9.726267 11.636730 3.489861 8.858519 48 H 4.844867 7.624341 9.842491 3.491386 7.138922 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395267 5.858883 4.277796 2.217102 19 C 4.446225 4.371112 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802082 2.524082 3.400153 5.990749 5.397269 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515807 6.979308 5.317810 3.577567 25 C 5.569849 3.465016 4.005096 6.469059 6.135271 26 C 6.153294 6.670681 8.285592 6.582115 4.722029 27 C 5.198002 5.745971 6.965659 5.365458 4.114059 28 C 7.343012 7.795165 9.378953 7.654602 5.969861 29 C 6.559489 7.017146 8.230600 6.631985 5.499620 30 C 7.520443 7.949042 9.357852 7.679192 6.297675 31 C 8.893681 9.271031 10.651390 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862895 4.219210 3.069576 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740339 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645038 6.478226 41 H 5.619855 5.707833 3.426486 5.375240 7.004544 42 H 4.966310 2.862692 3.708377 6.236785 5.562463 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419632 4.447750 4.797354 7.182833 6.978977 45 H 6.339487 6.861264 8.568464 6.881852 4.849367 46 H 4.542864 5.128352 6.104224 4.615537 3.705919 47 H 8.284970 8.708890 10.371852 8.626562 6.868452 48 H 7.024474 7.442803 8.469454 6.967835 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750250 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432145 4.094498 6.831750 4.141334 4.714044 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707782 1.467784 9.228711 9.083717 25 C 4.595896 4.086199 7.275292 5.192032 4.733795 26 C 9.103092 9.074951 2.508354 10.470053 10.447739 27 C 8.047288 7.457063 2.478027 9.345298 8.832444 28 C 10.288507 10.054783 3.777563 11.645447 11.437861 29 C 9.363066 8.615405 3.758024 10.640934 9.976631 30 C 10.408471 9.852928 4.267242 11.726636 11.228110 31 C 11.747816 11.061667 5.696008 13.049153 12.424062 32 H 2.755004 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603006 5.447138 5.719568 34 H 2.910736 4.164714 4.700108 4.191952 5.160258 35 H 4.557898 3.809592 4.073062 5.580077 4.970283 36 H 3.372660 2.980543 5.339608 4.158629 3.833323 37 H 4.559701 4.612157 4.325550 5.527746 5.568753 38 H 3.982588 2.870653 4.855549 5.030650 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338923 4.593253 7.099262 3.973351 5.092383 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476801 4.611393 7.992615 5.951920 5.145309 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267108 6.483120 2.664670 8.519200 7.846960 47 H 11.230664 11.092507 4.655797 12.597285 12.474849 48 H 9.689695 8.684220 4.627762 10.909233 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711830 8.831850 0.000000 24 C 7.848511 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229291 7.992565 0.000000 26 C 8.946700 3.031410 11.056982 1.403410 9.163919 27 C 7.966055 3.767665 9.666355 1.403456 7.754483 28 C 9.991054 4.412899 12.145602 2.424964 9.996022 29 C 9.120078 4.950962 10.888659 2.425607 8.716512 30 C 10.072167 5.213360 12.072663 2.799705 9.795341 31 C 11.306168 6.618453 13.332005 4.228497 10.879416 32 H 4.796131 4.234465 4.852520 5.688891 5.923526 33 H 3.248884 3.772376 6.102533 4.616808 3.889311 34 H 2.646589 4.486127 5.144088 5.965873 4.132301 35 H 6.302703 4.869320 5.724857 4.861526 6.450921 36 H 5.962114 5.803428 4.326548 6.374322 6.414022 37 H 6.875391 4.699028 5.950024 5.372813 7.496381 38 H 3.673157 5.579496 5.078934 5.530393 3.132638 39 H 4.561117 7.205000 3.375561 7.307938 4.113683 40 H 4.628846 8.526019 2.163879 9.961497 5.923748 41 H 5.526694 9.388175 2.146381 9.745324 5.212951 42 H 1.080777 6.913454 4.802086 8.234470 3.148975 43 H 7.577628 1.081162 9.804316 2.946046 8.441354 44 H 3.134277 8.478481 5.777503 8.573185 1.081169 45 H 9.129539 2.740619 11.320887 2.164256 9.571447 46 H 7.305563 4.027154 8.744231 2.147713 6.984447 47 H 10.875706 5.078809 13.146371 3.409895 10.940106 48 H 9.419764 5.892395 11.023350 3.410798 8.786336 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510984 8.385686 33 H 5.721003 4.889259 6.811795 6.127499 6.989204 34 H 7.010725 6.408487 8.228720 7.720512 8.544552 35 H 6.183984 4.658800 7.121705 5.839212 6.976729 36 H 7.659743 6.338572 8.713616 7.572265 8.678382 37 H 6.511586 5.577214 7.608512 6.821578 7.746669 38 H 6.870217 5.151970 7.714891 6.226489 7.437786 39 H 8.702319 6.877808 9.572992 7.942248 9.238208 40 H 11.146308 10.185179 12.371093 11.508816 12.540437 41 H 11.132318 9.362303 12.046861 10.424754 11.728059 42 H 9.267900 8.513076 10.394508 9.725307 10.605139 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747151 8.184653 10.470873 9.027895 10.144019 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906948 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724171 0.000000 36 H 9.953339 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033101 2.562089 3.473270 3.482402 39 H 10.377896 4.302693 4.507413 4.623823 3.485574 40 H 13.889914 4.520850 6.126349 4.664967 6.461755 41 H 12.858344 5.800980 6.571343 6.164233 5.526209 42 H 11.887154 4.723763 3.643597 2.545260 6.708983 43 H 6.627852 5.173382 4.588805 5.251774 5.931970 44 H 11.133517 6.856810 4.778918 5.183879 7.047006 45 H 4.583455 6.843945 5.938094 7.036796 6.643070 46 H 4.598775 5.559543 4.387235 5.894422 3.816357 47 H 2.672886 8.958307 7.709235 9.076287 8.137532 48 H 2.673323 8.039367 6.611521 8.245483 6.065125 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120404 4.662393 2.400289 0.000000 40 H 4.973872 6.189572 6.007235 4.954067 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196079 7.014363 4.497941 5.229187 4.223830 43 H 6.849705 5.676359 6.556610 8.259965 9.370430 44 H 7.089794 8.242460 3.651740 4.471457 6.714668 45 H 7.968648 6.712037 7.407869 9.222110 11.204176 46 H 5.511438 4.978082 4.227703 5.849164 9.409808 47 H 9.698668 8.516827 8.751711 10.635857 13.286643 48 H 7.819818 7.242047 6.308685 7.905742 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431051 7.577739 0.000000 44 H 5.418928 4.165960 9.274574 0.000000 45 H 11.589060 9.329967 2.284367 10.237014 0.000000 46 H 8.332394 7.915481 4.775624 7.386201 4.298247 47 H 13.104335 11.234547 4.719092 11.424057 2.460389 48 H 10.350171 10.114527 6.331462 8.976977 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216981006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674107805 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2053. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2053. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001047 -0.000001711 -0.000001302 2 9 0.000000650 -0.000000938 0.000000726 3 9 -0.000000668 0.000000904 0.000002134 4 8 -0.000000452 0.000000762 0.000000344 5 7 0.000000158 -0.000000453 0.000001693 6 7 0.000000193 -0.000000302 -0.000001124 7 7 0.000000292 0.000000465 0.000002462 8 7 0.000000593 0.000000108 0.000003574 9 7 -0.000000592 0.000000866 -0.000002724 10 6 -0.000000052 0.000000024 0.000000606 11 6 0.000000120 -0.000000127 -0.000000551 12 6 0.000000452 -0.000000521 0.000000945 13 6 -0.000000181 0.000000310 0.000000874 14 6 -0.000000376 0.000000449 -0.000001069 15 6 0.000000134 -0.000000371 -0.000000878 16 6 0.000000256 -0.000000264 0.000001237 17 6 -0.000000695 0.000001047 0.000001179 18 6 0.000000518 -0.000000708 -0.000001421 19 6 -0.000000026 -0.000000020 0.000001429 20 6 -0.000000857 0.000001220 0.000001641 21 6 0.000000539 -0.000000839 0.000002632 22 6 0.000000940 -0.000001208 -0.000001593 23 6 -0.000000273 0.000000754 0.000001739 24 6 0.000000165 -0.000000407 -0.000001807 25 6 -0.000000515 -0.000000317 0.000002935 26 6 0.000000422 -0.000000778 -0.000002317 27 6 -0.000000352 0.000000379 -0.000001449 28 6 0.000000246 -0.000000512 -0.000002466 29 6 -0.000000539 0.000000727 -0.000001777 30 6 -0.000000212 0.000000277 -0.000002282 31 6 -0.000000454 0.000000573 -0.000002542 32 1 0.000000369 -0.000000597 -0.000000518 33 1 0.000000453 -0.000000655 0.000000755 34 1 0.000000732 -0.000001142 0.000000889 35 1 -0.000000638 0.000000932 -0.000001132 36 1 -0.000000542 0.000000759 -0.000000803 37 1 -0.000000257 0.000000313 -0.000001798 38 1 -0.000000414 0.000000736 0.000001083 39 1 -0.000000931 0.000001431 0.000001109 40 1 0.000000361 -0.000000450 0.000001615 41 1 -0.000001186 0.000001828 0.000001855 42 1 0.000000809 -0.000001217 0.000002603 43 1 0.000001212 -0.000001851 -0.000001887 44 1 -0.000000347 0.000000676 0.000003568 45 1 0.000000836 -0.000001364 -0.000002509 46 1 -0.000000515 0.000000736 -0.000001171 47 1 0.000000476 -0.000000810 -0.000002924 48 1 -0.000000898 0.000001286 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003574 RMS 0.000001213 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 0.000000054 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= -3.27D-11 DEPred=-2.28D-11 R= 1.43D+00 Trust test= 1.43D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-6.36155723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76639 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94364 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26058 D15 -0.19208 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99269 -0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 0.00000 0.00000 -0.00001 -0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00432 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00237 0.00000 0.00000 0.00001 0.00001 -0.00236 D25 3.13202 -0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00001 0.00001 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00001 -0.00001 -0.00970 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00001 0.00001 1.22560 D32 -3.00741 0.00000 0.00000 0.00001 0.00001 -3.00740 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00152 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84477 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 0.00000 0.00000 0.00001 0.00001 -2.95222 D38 -0.90205 0.00000 0.00000 0.00001 0.00001 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98730 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20812 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07811 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88130 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91768 -0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 -0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96456 0.00000 0.00000 0.00003 0.00003 -2.96452 D90 0.17929 0.00000 0.00000 0.00003 0.00003 0.17933 D91 0.19230 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94703 0.00000 0.00000 0.00004 0.00004 -2.94699 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.629214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641762 2.626064 2 9 0 -3.561104 -1.002397 1.756603 3 9 0 -6.955657 -0.902761 -1.472356 4 8 0 -0.769955 0.268935 -1.209496 5 7 0 -2.130608 1.985612 0.760051 6 7 0 1.554260 -1.071639 0.258288 7 7 0 -1.849543 2.695010 -0.354499 8 7 0 -3.718463 3.485810 0.630247 9 7 0 8.607262 0.942480 -1.740257 10 6 0 -1.496285 -0.218688 -0.105508 11 6 0 -0.874467 -1.586282 0.302045 12 6 0 -1.374057 0.792763 1.062275 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802691 -2.538976 -0.892603 15 6 0 0.487234 -1.411450 0.912907 16 6 0 -3.933903 -0.794981 0.471501 17 6 0 -3.418639 -0.215447 -1.772591 18 6 0 2.653125 -0.967873 1.079331 19 6 0 -5.274816 -0.964048 0.165444 20 6 0 -4.753966 -0.374376 -2.131850 21 6 0 -3.251867 2.459121 1.323187 22 6 0 2.408396 -1.239995 2.402976 23 6 0 -5.662024 -0.746226 -1.150343 24 6 0 3.939741 -0.572674 0.493817 25 6 0 -2.830388 3.583197 -0.386485 26 6 0 5.137020 -0.648903 1.222014 27 6 0 3.977526 -0.103046 -0.828193 28 6 0 6.339014 -0.258839 0.653332 29 6 0 5.174316 0.288195 -1.408364 30 6 0 6.362756 0.213471 -0.667785 31 6 0 7.599850 0.615123 -1.259160 32 1 0 -1.534434 -2.011544 1.065257 33 1 0 -0.322346 1.061071 1.186838 34 1 0 -1.753678 0.384212 1.997438 35 1 0 -0.131604 -2.137482 -1.653277 36 1 0 -1.793626 -2.675200 -1.333730 37 1 0 -0.427021 -3.514984 -0.574553 38 1 0 -0.980844 1.219544 -1.284108 39 1 0 -2.686661 0.069151 -2.520302 40 1 0 -5.989027 -1.252755 0.927847 41 1 0 -5.091601 -0.214718 -3.150110 42 1 0 -3.676746 2.036331 2.222523 43 1 0 3.091389 -1.216000 3.240744 44 1 0 -2.896480 4.326352 -1.168968 45 1 0 5.135852 -1.027410 2.239249 46 1 0 3.050986 -0.047858 -1.389625 47 1 0 7.261732 -0.322049 1.221103 48 1 0 5.196946 0.653427 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549465 4.266677 6.301180 0.000000 5 N 4.998522 3.459426 6.050408 2.945755 0.000000 6 N 2.562240 5.330730 8.685754 3.058349 4.814229 7 N 5.872973 4.588791 6.345546 2.789690 1.350727 8 N 7.093381 4.630058 5.844649 4.735677 2.188316 9 N 9.346143 12.809360 15.674218 9.416346 11.074362 10 C 3.816996 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594299 2.913394 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952528 4.121676 6.393145 2.825926 4.996651 15 C 1.749683 4.155501 7.832296 2.984763 4.291443 16 C 5.232139 1.354063 3.594606 3.737410 3.326684 17 C 6.231274 3.618673 3.615665 2.750860 3.594157 18 C 2.537152 6.251123 9.942034 4.299524 5.631085 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391097 4.115507 2.358297 4.139678 4.562307 21 C 5.881802 3.502225 5.730215 4.167887 1.341102 22 C 1.712962 6.009091 10.139892 5.042691 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618527 11.076302 5.078466 6.592787 25 C 7.018107 5.114142 6.190378 3.988366 2.087227 26 C 4.704354 8.721704 12.391808 6.453451 7.744191 27 C 4.966228 8.020034 10.981301 4.777273 6.647880 28 C 6.078595 9.989115 13.478927 7.367912 8.762617 29 C 6.285156 9.380310 12.188467 5.947628 7.806739 30 C 6.760330 10.287808 13.389303 7.153468 8.792976 31 C 8.185125 11.673820 14.635990 8.377108 10.031812 32 H 2.798064 2.367220 6.087572 3.310515 4.052879 33 H 3.247201 3.882278 7.411394 2.563250 2.075267 34 H 3.287767 2.290737 6.384070 3.356400 2.058564 35 H 4.398898 4.967612 6.937216 2.528889 5.178810 36 H 4.822854 3.933498 5.459608 3.119498 5.120609 37 H 3.893293 4.644337 7.088925 3.852117 5.911001 38 H 5.147902 4.565160 6.343344 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330642 3.839627 40 H 6.968553 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375713 42 H 5.775830 3.076413 5.748186 4.832377 2.128835 43 H 2.450050 6.819382 11.102007 6.076154 6.608586 44 H 7.961002 6.115247 6.626657 4.581090 3.128377 45 H 4.437414 8.710374 12.648958 6.960812 8.004234 46 H 4.891117 7.384418 10.043435 3.838280 5.966994 47 H 6.783149 10.857413 14.481923 8.412198 9.682661 48 H 7.108834 9.847547 12.289218 6.102603 8.102174 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692822 12.806690 0.000000 10 C 3.188369 2.945576 4.382090 10.300600 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563345 2.419066 3.596581 10.368380 1.549739 13 C 4.629670 3.311498 4.123616 11.727959 1.531760 14 C 3.005468 5.364705 6.864317 10.069074 2.546435 15 C 1.297128 4.891815 6.461496 8.860876 2.528675 16 C 5.499266 4.148116 4.289148 12.852682 2.570415 17 C 5.439417 3.597751 4.422989 12.081562 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830554 5.039002 4.737036 14.141379 3.860864 20 C 6.781788 4.584298 4.858239 13.431674 3.839634 21 C 6.057980 2.199269 1.323620 12.341953 3.506265 22 C 2.314645 6.420122 7.938148 7.768881 4.752062 23 C 7.359680 5.197161 4.985786 14.380968 4.327050 24 C 2.448461 6.701731 8.668217 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816341 4.038949 26 C 3.734120 7.904379 9.791100 4.832196 6.778506 27 C 2.826806 6.481376 8.615984 4.833160 5.522523 28 C 4.869351 8.763185 10.731998 3.509613 7.872063 29 C 4.210901 7.499199 9.667585 3.510464 6.815518 30 C 5.062683 8.584756 10.678206 2.592191 7.890973 31 C 6.457319 9.717786 11.828563 1.163398 9.206836 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988697 2.716212 4.209841 9.397864 2.164734 34 H 4.010810 3.298573 3.917844 11.028648 2.202753 35 H 2.762650 5.290663 7.049926 9.266148 2.817750 36 H 4.039092 5.459045 6.746870 11.019589 2.762498 37 H 3.254079 6.374639 7.829193 10.141307 3.496985 38 H 3.749034 1.948284 4.036741 9.602947 1.929583 39 H 5.196862 3.505226 4.760687 11.354465 2.707596 40 H 7.575110 5.862132 5.262892 14.999649 4.724600 41 H 7.517909 5.176186 5.465392 13.819755 4.711254 42 H 6.393834 3.227006 2.153618 12.953647 3.906308 43 H 3.358371 7.254969 8.677315 7.739137 5.765309 44 H 7.140340 2.102550 2.149265 12.004709 4.873282 45 H 4.093162 8.329446 10.067618 5.636277 7.080760 46 H 2.450292 5.710516 7.898869 5.654725 4.728193 47 H 5.836449 9.726278 11.636734 3.489862 8.858524 48 H 4.844871 7.624267 9.842409 3.491385 7.138903 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637757 1.395858 3.607819 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827528 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400163 5.990756 5.397270 22 C 3.912929 4.498503 6.152174 4.781136 2.437328 23 C 5.073050 5.064665 2.795423 5.185895 6.520191 24 C 4.923491 5.515796 6.979307 5.317815 3.577567 25 C 5.569849 3.465015 4.005099 6.469058 6.135269 26 C 6.153292 6.670685 8.285595 6.582108 4.722027 27 C 5.198005 5.745936 6.965652 5.365480 4.114060 28 C 7.343011 7.795163 9.378955 7.654599 5.969860 29 C 6.559492 7.017110 8.230593 6.632007 5.499622 30 C 7.520444 7.949023 9.357849 7.679202 6.297676 31 C 8.893682 9.271009 10.651387 8.982505 7.708059 32 H 1.094942 2.808891 2.635781 2.155654 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616069 34 H 2.744123 1.088832 2.862891 4.219211 3.069575 35 H 2.163088 4.183808 3.525534 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740341 3.883479 2.130571 3.605701 4.904357 40 H 5.163487 5.049769 3.426916 5.645041 6.478222 41 H 5.619857 5.707832 3.426486 5.375246 7.004547 42 H 4.966319 2.862693 3.708390 6.236797 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419631 4.447749 4.797357 7.182831 6.978975 45 H 6.339482 6.861283 8.568469 6.881833 4.849363 46 H 4.542870 5.128300 6.104212 4.615574 3.705922 47 H 8.284967 8.708897 10.371857 8.626554 6.868450 48 H 7.024479 7.442755 8.469443 6.967867 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432160 4.094505 6.831741 4.141349 4.714052 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083721 25 C 4.595904 4.086200 7.275286 5.192041 4.733798 26 C 9.103090 9.074958 2.508353 10.470052 10.447745 27 C 8.047278 7.457063 2.478026 9.345291 8.832446 28 C 10.288505 10.054790 3.777563 11.645446 11.437867 29 C 9.363056 8.615405 3.758024 10.640928 9.976634 30 C 10.408465 9.852932 4.267242 11.726632 11.228115 31 C 11.747809 11.061671 5.696007 13.049149 12.424068 32 H 2.755000 3.850919 4.315681 3.987150 4.823609 33 H 4.123103 4.469313 3.602999 5.447138 5.719568 34 H 2.910732 4.164710 4.700103 4.191947 5.160253 35 H 4.557902 3.809601 4.073064 5.580083 4.970293 36 H 3.372664 2.980546 5.339609 4.158635 3.833328 37 H 4.559701 4.612161 4.325553 5.527747 5.568757 38 H 3.982591 2.870656 4.855551 5.030653 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338942 4.593262 7.099254 3.973370 5.092394 43 H 7.563114 8.277386 2.219312 8.917081 9.545821 44 H 5.476809 4.611393 7.992609 5.951929 5.145313 45 H 9.243344 9.483326 2.740964 10.615399 10.832427 46 H 7.267093 6.483116 2.664670 8.519191 7.846960 47 H 11.230664 11.092516 4.655797 12.597286 12.474856 48 H 9.689682 8.684219 4.627762 10.909225 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848493 2.536773 9.743063 0.000000 25 C 2.089060 7.647818 5.229297 7.992549 0.000000 26 C 8.946702 3.031411 11.056985 1.403410 9.163926 27 C 7.966006 3.767662 9.666354 1.403456 7.754430 28 C 9.991047 4.412899 12.145605 2.424964 9.996019 29 C 9.120025 4.950959 10.888658 2.425607 8.716454 30 C 10.072134 5.213358 12.072664 2.799705 9.795309 31 C 11.306131 6.618451 13.332007 4.228497 10.879379 32 H 4.796139 4.234464 4.852516 5.688891 5.923528 33 H 3.248881 3.772379 6.102532 4.616793 3.889311 34 H 2.646589 4.486130 5.144083 5.965863 4.132300 35 H 6.302709 4.869319 5.724866 4.861531 6.450920 36 H 5.962124 5.803427 4.326555 6.374326 6.414022 37 H 6.875399 4.699026 5.950027 5.372821 7.496381 38 H 3.673157 5.579504 5.078937 5.530390 3.132634 39 H 4.561121 7.205008 3.375561 7.307945 4.113679 40 H 4.628862 8.526012 2.163880 9.961492 5.923758 41 H 5.526701 9.388179 2.146381 9.745331 5.212952 42 H 1.080777 6.913452 4.802101 8.234452 3.148975 43 H 7.577627 1.081162 9.804315 2.946044 8.441358 44 H 3.134276 8.478485 5.777510 8.573169 1.081169 45 H 9.129562 2.740623 11.320889 2.164255 9.571476 46 H 7.305494 4.027149 8.744227 2.147713 6.984368 47 H 10.875711 5.078811 13.146374 3.409895 10.940118 48 H 9.419692 5.892391 11.023348 3.410798 8.786254 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510988 8.385687 33 H 5.721008 4.889215 6.811792 6.127456 6.989181 34 H 7.010730 6.408456 8.228718 7.720480 8.544534 35 H 6.183976 4.658824 7.121702 5.839236 6.976739 36 H 7.659737 6.338592 8.713613 7.572285 8.678391 37 H 6.511576 5.577248 7.608509 6.821612 7.746686 38 H 6.870226 5.151945 7.714896 6.226463 7.437775 39 H 8.702329 6.877811 9.573001 7.942252 9.238215 40 H 11.146305 10.185170 12.371089 11.508807 12.540431 41 H 11.132326 9.362309 12.046871 10.424762 11.728068 42 H 9.267900 8.513030 10.394500 9.725257 10.605107 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747158 8.184599 10.470870 9.027834 10.143985 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303190 3.305284 0.000000 34 H 9.906928 2.580053 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523082 1.775829 37 H 9.053017 2.485090 4.904461 4.855810 1.774381 38 H 8.601991 4.033102 2.562091 3.473269 3.482402 39 H 10.377903 4.302691 4.507414 4.623818 3.485582 40 H 13.889908 4.520845 6.126348 4.664962 6.461760 41 H 12.858353 5.800978 6.571343 6.164227 5.526220 42 H 11.887117 4.723776 3.643593 2.545261 6.708992 43 H 6.627847 5.173382 4.588809 5.251777 5.931969 44 H 11.133476 6.856811 4.778918 5.183878 7.047003 45 H 4.583456 6.843939 5.938118 7.036815 6.643050 46 H 4.598775 5.559549 4.387169 5.894376 3.816401 47 H 2.672886 8.958305 7.709243 9.076294 8.137523 48 H 2.673323 8.039372 6.611463 8.245440 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120405 4.662397 2.400291 0.000000 40 H 4.973878 6.189572 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736813 2.502194 4.302630 42 H 6.196095 7.014374 4.497943 5.229192 4.223851 43 H 6.849704 5.676357 6.556618 8.259972 9.370422 44 H 7.089793 8.242458 3.651736 4.471453 6.714679 45 H 7.968630 6.712009 7.407889 9.222120 11.204173 46 H 5.511471 4.978136 4.227658 5.849164 9.409797 47 H 9.698660 8.516815 8.751722 10.635868 13.286641 48 H 7.819848 7.242095 6.308646 7.905743 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994516 0.000000 43 H 10.431055 7.577736 0.000000 44 H 5.418929 4.165960 9.274579 0.000000 45 H 11.589067 9.329988 2.284379 10.237044 0.000000 46 H 8.332399 7.915417 4.775616 7.386119 4.298246 47 H 13.104345 11.234549 4.719095 11.424069 2.460390 48 H 10.350179 10.114460 6.331453 8.976889 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214875680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672003004 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 254. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2407 907. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000883 -0.000001082 -0.000001047 2 9 0.000000666 -0.000000957 0.000000884 3 9 -0.000000514 0.000000921 0.000002164 4 8 -0.000000450 0.000000575 0.000000554 5 7 0.000000403 -0.000000318 0.000002259 6 7 -0.000000049 0.000000019 -0.000001189 7 7 -0.000000521 -0.000000219 0.000001861 8 7 -0.000000129 -0.000000915 0.000003077 9 7 -0.000000710 0.000000798 -0.000002682 10 6 -0.000000039 0.000000095 0.000000390 11 6 0.000000098 -0.000000244 -0.000000537 12 6 0.000000445 -0.000000667 0.000001029 13 6 -0.000000178 0.000000278 0.000000930 14 6 -0.000000376 0.000000537 -0.000001119 15 6 0.000000547 -0.000000858 -0.000001065 16 6 0.000000147 -0.000000172 0.000000917 17 6 -0.000000607 0.000001024 0.000001262 18 6 0.000000270 -0.000000532 -0.000001584 19 6 0.000000106 -0.000000039 0.000001516 20 6 -0.000000764 0.000001284 0.000001592 21 6 0.000000683 -0.000000536 0.000002721 22 6 0.000000909 -0.000001767 -0.000001560 23 6 -0.000000528 0.000000680 0.000001810 24 6 0.000000233 -0.000000271 -0.000001770 25 6 0.000000504 0.000001020 0.000003517 26 6 0.000000530 -0.000000775 -0.000002261 27 6 -0.000000265 0.000000409 -0.000001634 28 6 0.000000240 -0.000000431 -0.000002585 29 6 -0.000000470 0.000000672 -0.000001780 30 6 -0.000000266 0.000000259 -0.000002256 31 6 -0.000000436 0.000000599 -0.000002506 32 1 0.000000409 -0.000000573 -0.000000517 33 1 0.000000498 -0.000000689 0.000000743 34 1 0.000000802 -0.000001085 0.000000911 35 1 -0.000000657 0.000000905 -0.000001121 36 1 -0.000000522 0.000000759 -0.000000795 37 1 -0.000000259 0.000000314 -0.000001786 38 1 -0.000000487 0.000000738 0.000001082 39 1 -0.000000957 0.000001450 0.000001068 40 1 0.000000338 -0.000000447 0.000001584 41 1 -0.000001191 0.000001835 0.000001814 42 1 0.000000952 -0.000001188 0.000002509 43 1 0.000001237 -0.000001927 -0.000001800 44 1 -0.000000399 0.000000696 0.000003524 45 1 0.000000850 -0.000001340 -0.000002490 46 1 -0.000000528 0.000000707 -0.000001163 47 1 0.000000461 -0.000000803 -0.000002894 48 1 -0.000000908 0.000001257 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003524 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000477 RMS 0.000000071 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= -2.27D-12 DEPred=-1.63D-11 R= 1.40D-01 Trust test= 1.40D-01 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.36770623D-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= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12581 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.998924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641733 2.626067 2 9 0 -3.561112 -1.002405 1.756595 3 9 0 -6.955647 -0.902762 -1.472383 4 8 0 -0.769952 0.268955 -1.209480 5 7 0 -2.130624 1.985609 0.760076 6 7 0 1.554263 -1.071632 0.258287 7 7 0 -1.849560 2.695019 -0.354467 8 7 0 -3.718498 3.485788 0.630270 9 7 0 8.607273 0.942433 -1.740279 10 6 0 -1.496285 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302044 12 6 0 -1.374065 0.792762 1.062291 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538961 -0.892609 15 6 0 0.487237 -1.411440 0.912907 16 6 0 -3.933904 -0.794983 0.471491 17 6 0 -3.418630 -0.215434 -1.772594 18 6 0 2.653128 -0.967863 1.079331 19 6 0 -5.274815 -0.964053 0.165426 20 6 0 -4.753954 -0.374365 -2.131861 21 6 0 -3.251893 2.459099 1.323206 22 6 0 2.408398 -1.239980 2.402976 23 6 0 -5.662017 -0.746225 -1.150362 24 6 0 3.939745 -0.572672 0.493814 25 6 0 -2.830409 3.583202 -0.386448 26 6 0 5.137019 -0.648856 1.222025 27 6 0 3.977539 -0.103100 -0.828216 28 6 0 6.339014 -0.258804 0.653339 29 6 0 5.174331 0.288128 -1.408393 30 6 0 6.362764 0.213449 -0.667798 31 6 0 7.599860 0.615087 -1.259178 32 1 0 -1.534429 -2.011543 1.065254 33 1 0 -0.322357 1.061076 1.186858 34 1 0 -1.753685 0.384202 1.997451 35 1 0 -0.131600 -2.137460 -1.653282 36 1 0 -1.793620 -2.675187 -1.333736 37 1 0 -0.427009 -3.514970 -0.574566 38 1 0 -0.980846 1.219563 -1.284088 39 1 0 -2.686649 0.069171 -2.520299 40 1 0 -5.989029 -1.252768 0.927823 41 1 0 -5.091584 -0.214701 -3.150122 42 1 0 -3.676775 2.036294 2.222533 43 1 0 3.091391 -1.215988 3.240745 44 1 0 -2.896504 4.326364 -1.168924 45 1 0 5.135845 -1.027316 2.239278 46 1 0 3.051004 -0.047946 -1.389660 47 1 0 7.261726 -0.321979 1.221123 48 1 0 5.196967 0.653316 -2.430206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549449 4.266677 6.301179 0.000000 5 N 4.998499 3.459418 6.050405 2.945756 0.000000 6 N 2.562240 5.330739 8.685752 3.058347 4.814239 7 N 5.872951 4.588784 6.345541 2.789694 1.350728 8 N 7.093359 4.630038 5.844626 4.735675 2.188317 9 N 9.346144 12.809376 15.674214 9.416351 11.074404 10 C 3.816985 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395308 3.813932 12 C 3.594278 2.913392 6.360301 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952537 4.121675 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326679 17 C 6.231267 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251133 9.942034 4.299517 5.631093 19 C 6.550695 2.338817 2.347631 4.868723 4.352017 20 C 7.391093 4.115507 2.358297 4.139677 4.562307 21 C 5.881780 3.502207 5.730202 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042680 5.805709 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976362 7.618539 11.076301 5.078463 6.592804 25 C 7.018084 5.114132 6.190373 3.988371 2.087228 26 C 4.704354 8.721710 12.391806 6.453440 7.744187 27 C 4.966230 8.020054 10.981301 4.777285 6.647934 28 C 6.078596 9.989124 13.478923 7.367904 8.762622 29 C 6.285158 9.380330 12.188465 5.947641 7.806796 30 C 6.760332 10.287823 13.389300 7.153470 8.793009 31 C 8.185127 11.673836 14.635986 8.377113 10.031850 32 H 2.798066 2.367225 6.087577 3.310515 4.052876 33 H 3.247177 3.882279 7.411394 2.563247 2.075267 34 H 3.287746 2.290738 6.384076 3.356400 2.058563 35 H 4.398905 4.967611 6.937205 2.528890 5.178811 36 H 4.822861 3.933493 5.459600 3.119504 5.120609 37 H 3.893309 4.644339 7.088922 3.852117 5.911001 38 H 5.147884 4.565158 6.343340 0.976575 2.467270 39 H 6.424909 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577659 2.611100 5.841445 5.040091 41 H 8.343925 5.199874 2.600570 4.761987 5.375714 42 H 5.775809 3.076389 5.748170 4.832373 2.128834 43 H 2.450049 6.819392 11.102011 6.076143 6.608583 44 H 7.960980 6.115238 6.626650 4.581096 3.128378 45 H 4.437415 8.710377 12.648957 6.960796 8.004207 46 H 4.891119 7.384442 10.043436 3.838306 5.967074 47 H 6.783149 10.857418 14.481919 8.412186 9.682652 48 H 7.108837 9.847571 12.289216 6.102624 8.102252 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692866 12.806748 0.000000 10 C 3.188371 2.945577 4.382084 10.300611 0.000000 11 C 2.483038 4.439740 5.824266 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368410 1.549739 13 C 4.629670 3.311496 4.123603 11.727964 1.531759 14 C 3.005464 5.364708 6.864308 10.069059 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499270 4.148110 4.289127 12.852691 2.570415 17 C 5.439413 3.597750 4.422977 12.081558 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379810 19 C 6.830556 5.038995 4.737012 14.141385 3.860864 20 C 6.781784 4.584295 4.858222 13.431668 3.839633 21 C 6.057991 2.199269 1.323619 12.342003 3.506260 22 C 2.314644 6.420118 7.938149 7.768883 4.752058 23 C 7.359678 5.197156 4.985764 14.380967 4.327049 24 C 2.448461 6.701748 8.668240 5.391895 5.480412 25 C 6.427170 1.323615 1.353480 11.816391 4.038950 26 C 3.734123 7.904373 9.791099 4.832196 6.778503 27 C 2.826803 6.481434 8.616048 4.833160 5.522539 28 C 4.869353 8.763189 10.732010 3.509612 7.872062 29 C 4.210898 7.499262 9.667656 3.510463 6.815534 30 C 5.062683 8.584791 10.678250 2.592191 7.890981 31 C 6.457319 9.717826 11.828616 1.163398 9.206845 32 H 3.327859 4.926118 5.931274 10.929369 2.141607 33 H 2.988710 2.716211 4.209844 9.397898 2.164734 34 H 4.010818 3.298573 3.917844 11.028676 2.202754 35 H 2.762647 5.290667 7.049919 9.266133 2.817749 36 H 4.039089 5.459048 6.746857 11.019574 2.762499 37 H 3.254071 6.374641 7.829184 10.141281 3.496985 38 H 3.749036 1.948289 4.036741 9.602965 1.929582 39 H 5.196855 3.505229 4.760680 11.354458 2.707596 40 H 7.575114 5.862124 5.262866 14.999658 4.724600 41 H 7.517903 5.176184 5.465378 13.819743 4.711254 42 H 6.393843 3.227006 2.153619 12.953697 3.906300 43 H 3.358371 7.254965 8.677318 7.739143 5.765306 44 H 7.140351 2.102550 2.149266 12.004763 4.873284 45 H 4.093168 8.329416 10.067591 5.636276 7.080751 46 H 2.450285 5.710604 7.898958 5.654725 4.728219 47 H 5.836452 9.726268 11.636731 3.489861 8.858519 48 H 4.844867 7.624355 9.842506 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888572 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149489 21 C 4.802082 2.524082 3.400153 5.990748 5.397269 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979309 5.317809 3.577567 25 C 5.569850 3.465016 4.005098 6.469061 6.135271 26 C 6.153294 6.670682 8.285592 6.582115 4.722029 27 C 5.198002 5.745978 6.965660 5.365455 4.114058 28 C 7.343013 7.795167 9.378953 7.654601 5.969861 29 C 6.559489 7.017153 8.230601 6.631982 5.499620 30 C 7.520443 7.949047 9.357853 7.679190 6.297675 31 C 8.893681 9.271037 10.651391 8.982491 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862895 4.219210 3.069576 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049769 3.426916 5.645037 6.478227 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966310 2.862692 3.708376 6.236784 5.562463 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419633 4.447750 4.797355 7.182835 6.978977 45 H 6.339488 6.861262 8.568463 6.881854 4.849368 46 H 4.542864 5.128362 6.104226 4.615531 3.705919 47 H 8.284970 8.708890 10.371852 8.626563 6.868452 48 H 7.024473 7.442812 8.469456 6.967830 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750250 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432144 4.094497 6.831751 4.141333 4.714043 22 C 6.644806 7.241501 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387876 24 C 7.876819 7.707782 1.467784 9.228712 9.083716 25 C 4.595897 4.086201 7.275293 5.192034 4.733797 26 C 9.103092 9.074950 2.508354 10.470054 10.447739 27 C 8.047290 7.457063 2.478027 9.345299 8.832443 28 C 10.288508 10.054782 3.777563 11.645448 11.437860 29 C 9.363068 8.615405 3.758024 10.640936 9.976631 30 C 10.408472 9.852928 4.267242 11.726637 11.228109 31 C 11.747818 11.061667 5.696008 13.049154 12.424062 32 H 2.755005 3.850922 4.315681 3.987156 4.823613 33 H 4.123104 4.469312 3.603008 5.447138 5.719567 34 H 2.910736 4.164714 4.700109 4.191952 5.160258 35 H 4.557896 3.809591 4.073063 5.580075 4.970282 36 H 3.372659 2.980544 5.339608 4.158628 3.833323 37 H 4.559701 4.612158 4.325549 5.527746 5.568754 38 H 3.982588 2.870653 4.855548 5.030650 4.182783 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856415 3.404110 1.084593 42 H 3.338922 4.593252 7.099264 3.973350 5.092382 43 H 7.563119 8.277381 2.219313 8.917087 9.545819 44 H 5.476802 4.611395 7.992616 5.951921 5.145311 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267110 6.483120 2.664671 8.519202 7.846960 47 H 11.230664 11.092506 4.655797 12.597286 12.474848 48 H 9.689697 8.684221 4.627762 10.909235 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848515 2.536775 9.743062 0.000000 25 C 2.089060 7.647815 5.229292 7.992567 0.000000 26 C 8.946701 3.031409 11.056982 1.403410 9.163919 27 C 7.966064 3.767666 9.666355 1.403456 7.754491 28 C 9.991057 4.412899 12.145602 2.424964 9.996024 29 C 9.120088 4.950963 10.888659 2.425607 8.716522 30 C 10.072174 5.213360 12.072663 2.799705 9.795347 31 C 11.306176 6.618453 13.332006 4.228498 10.879424 32 H 4.796130 4.234465 4.852521 5.688890 5.923527 33 H 3.248884 3.772376 6.102532 4.616812 3.889311 34 H 2.646589 4.486129 5.144088 5.965876 4.132301 35 H 6.302703 4.869321 5.724856 4.861526 6.450923 36 H 5.962113 5.803428 4.326548 6.374322 6.414025 37 H 6.875391 4.699028 5.950025 5.372810 7.496383 38 H 3.673158 5.579495 5.078933 5.530393 3.132640 39 H 4.561117 7.205000 3.375561 7.307937 4.113685 40 H 4.628844 8.526020 2.163879 9.961499 5.923748 41 H 5.526693 9.388174 2.146381 9.745323 5.212953 42 H 1.080777 6.913455 4.802085 8.234473 3.148975 43 H 7.577630 1.081162 9.804317 2.946046 8.441354 44 H 3.134277 8.478481 5.777505 8.573188 1.081169 45 H 9.129536 2.740619 11.320887 2.164256 9.571443 46 H 7.305575 4.027155 8.744231 2.147713 6.984460 47 H 10.875707 5.078809 13.146370 3.409895 10.940106 48 H 9.419777 5.892396 11.023350 3.410798 8.786350 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385685 33 H 5.721004 4.889267 6.811797 6.127508 6.989210 34 H 7.010727 6.408493 8.228722 7.720519 8.544557 35 H 6.183985 4.658796 7.121706 5.839209 6.976727 36 H 7.659744 6.338569 8.713616 7.572262 8.678380 37 H 6.511586 5.577207 7.608510 6.821571 7.746665 38 H 6.870215 5.151974 7.714891 6.226494 7.437788 39 H 8.702318 6.877807 9.572991 7.942247 9.238207 40 H 11.146309 10.185181 12.371094 11.508818 12.540439 41 H 11.132317 9.362302 12.046860 10.424753 11.728058 42 H 9.267902 8.513084 10.394512 9.725317 10.605146 43 H 2.929413 4.310478 4.261211 5.311825 5.293570 44 H 9.747150 8.184662 10.470874 9.027905 10.144025 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305283 0.000000 34 H 9.906954 2.580050 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724170 0.000000 36 H 9.953337 2.502550 4.741062 4.523081 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033101 2.562089 3.473270 3.482402 39 H 10.377896 4.302694 4.507413 4.623822 3.485572 40 H 13.889916 4.520851 6.126349 4.664967 6.461754 41 H 12.858342 5.800982 6.571342 6.164232 5.526208 42 H 11.887162 4.723762 3.643597 2.545260 6.708981 43 H 6.627853 5.173381 4.588806 5.251776 5.931971 44 H 11.133524 6.856811 4.778917 5.183879 7.047007 45 H 4.583455 6.843945 5.938092 7.036795 6.643073 46 H 4.598775 5.559542 4.387247 5.894430 3.816351 47 H 2.672886 8.958307 7.709236 9.076289 8.137533 48 H 2.673324 8.039366 6.611532 8.245491 6.065119 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973870 6.189572 6.007235 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196078 7.014362 4.497941 5.229186 4.223828 43 H 6.849705 5.676359 6.556609 8.259964 9.370432 44 H 7.089798 8.242462 3.651742 4.471459 6.714669 45 H 7.968650 6.712040 7.407866 9.222108 11.204177 46 H 5.511434 4.978073 4.227710 5.849164 9.409810 47 H 9.698669 8.516827 8.751710 10.635855 13.286644 48 H 7.819814 7.242038 6.308692 7.905742 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431051 7.577741 0.000000 44 H 5.418929 4.165960 9.274574 0.000000 45 H 11.589059 9.329966 2.284365 10.237009 0.000000 46 H 8.332393 7.915491 4.775626 7.386214 4.298247 47 H 13.104334 11.234549 4.719091 11.424056 2.460389 48 H 10.350170 10.114540 6.331463 8.976992 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216950554 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674077312 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2405. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1437 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2405. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001140 -0.000002208 -0.000001365 2 9 0.000000662 -0.000000941 0.000000733 3 9 -0.000000628 0.000000908 0.000002151 4 8 -0.000000447 0.000000825 0.000000350 5 7 0.000000119 -0.000000542 0.000001561 6 7 0.000000265 -0.000000535 -0.000001161 7 7 0.000000671 0.000000920 0.000002809 8 7 0.000000995 0.000000555 0.000003983 9 7 -0.000000535 0.000000884 -0.000002752 10 6 -0.000000021 0.000000025 0.000000565 11 6 0.000000086 -0.000000062 -0.000000513 12 6 0.000000395 -0.000000489 0.000000934 13 6 -0.000000178 0.000000306 0.000000908 14 6 -0.000000335 0.000000456 -0.000001073 15 6 0.000000099 0.000000032 -0.000000812 16 6 0.000000205 -0.000000280 0.000001225 17 6 -0.000000739 0.000001043 0.000001149 18 6 0.000000528 -0.000000877 -0.000001524 19 6 0.000000020 -0.000000017 0.000001463 20 6 -0.000000845 0.000001213 0.000001657 21 6 0.000000312 -0.000000985 0.000002505 22 6 0.000000864 -0.000000807 -0.000001534 23 6 -0.000000331 0.000000756 0.000001681 24 6 0.000000175 -0.000000466 -0.000001823 25 6 -0.000001030 -0.000000947 0.000002417 26 6 0.000000397 -0.000000769 -0.000002303 27 6 -0.000000378 0.000000370 -0.000001446 28 6 0.000000282 -0.000000516 -0.000002469 29 6 -0.000000539 0.000000739 -0.000001755 30 6 -0.000000199 0.000000277 -0.000002296 31 6 -0.000000525 0.000000553 -0.000002503 32 1 0.000000356 -0.000000621 -0.000000536 33 1 0.000000448 -0.000000661 0.000000746 34 1 0.000000742 -0.000001143 0.000000896 35 1 -0.000000644 0.000000925 -0.000001122 36 1 -0.000000547 0.000000769 -0.000000792 37 1 -0.000000260 0.000000318 -0.000001787 38 1 -0.000000413 0.000000686 0.000001090 39 1 -0.000000928 0.000001429 0.000001109 40 1 0.000000351 -0.000000449 0.000001603 41 1 -0.000001190 0.000001825 0.000001864 42 1 0.000000805 -0.000001226 0.000002609 43 1 0.000001213 -0.000001806 -0.000001858 44 1 -0.000000314 0.000000674 0.000003594 45 1 0.000000828 -0.000001350 -0.000002516 46 1 -0.000000508 0.000000729 -0.000001145 47 1 0.000000474 -0.000000805 -0.000002937 48 1 -0.000000896 0.000001285 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003983 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000758 RMS 0.000000104 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= 1.82D-11 DEPred=-3.00D-11 R=-6.07D-01 Trust test=-6.07D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-3.27870879D-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= 2.00982435D-03 Quartic linear search produced a step of -0.65401. Iteration 1 RMS(Cart)= 0.00002307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 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-3.14012 D119 3.13391 0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.792591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561107 -1.002401 1.756599 3 9 0 -6.955653 -0.902761 -1.472366 4 8 0 -0.769954 0.268941 -1.209490 5 7 0 -2.130613 1.985610 0.760059 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849549 2.695012 -0.354488 8 7 0 -3.718474 3.485803 0.630255 9 7 0 8.607266 0.942463 -1.740265 10 6 0 -1.496285 -0.218686 -0.105505 11 6 0 -0.874465 -1.586280 0.302045 12 6 0 -1.374060 0.792762 1.062281 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802688 -2.538972 -0.892604 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794983 0.471497 17 6 0 -3.418636 -0.215443 -1.772593 18 6 0 2.653126 -0.967869 1.079331 19 6 0 -5.274815 -0.964050 0.165437 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251875 2.459114 1.323193 22 6 0 2.408396 -1.239986 2.402976 23 6 0 -5.662021 -0.746226 -1.150350 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830394 3.583199 -0.386473 26 6 0 5.137020 -0.648890 1.222016 27 6 0 3.977530 -0.103060 -0.828200 28 6 0 6.339015 -0.258831 0.653333 29 6 0 5.174321 0.288175 -1.408373 30 6 0 6.362759 0.213463 -0.667790 31 6 0 7.599853 0.615110 -1.259167 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322350 1.061072 1.186846 34 1 0 -1.753681 0.384208 1.997442 35 1 0 -0.131602 -2.137476 -1.653277 36 1 0 -1.793624 -2.675197 -1.333731 37 1 0 -0.427017 -3.514980 -0.574556 38 1 0 -0.980844 1.219550 -1.284101 39 1 0 -2.686657 0.069158 -2.520301 40 1 0 -5.989028 -1.252761 0.927838 41 1 0 -5.091595 -0.214711 -3.150115 42 1 0 -3.676756 2.036319 2.222526 43 1 0 3.091389 -1.215989 3.240745 44 1 0 -2.896487 4.326357 -1.168953 45 1 0 5.135850 -1.027384 2.239257 46 1 0 3.050991 -0.047882 -1.389635 47 1 0 7.261731 -0.322031 1.221107 48 1 0 5.196952 0.653394 -2.430175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998511 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814233 7 N 5.872963 4.588789 6.345544 2.789691 1.350728 8 N 7.093370 4.630053 5.844642 4.735677 2.188316 9 N 9.346143 12.809365 15.674216 9.416347 11.074377 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594289 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251126 9.942034 4.299520 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881792 3.502221 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139892 5.042686 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592792 25 C 7.018096 5.114140 6.190377 3.988368 2.087227 26 C 4.704354 8.721706 12.391807 6.453447 7.744191 27 C 4.966228 8.020040 10.981300 4.777276 6.647896 28 C 6.078595 9.989119 13.478925 7.367909 8.762620 29 C 6.285156 9.380317 12.188466 5.947632 7.806757 30 C 6.760330 10.287813 13.389302 7.153468 8.792988 31 C 8.185126 11.673826 14.635988 8.377109 10.031825 32 H 2.798065 2.367221 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411394 2.563249 2.075267 34 H 3.287758 2.290737 6.384072 3.356400 2.058563 35 H 4.398901 4.967611 6.937213 2.528889 5.178811 36 H 4.822858 3.933495 5.459606 3.119500 5.120609 37 H 3.893300 4.644336 7.088924 3.852117 5.911001 38 H 5.147893 4.565160 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775820 3.076407 5.748181 4.832376 2.128835 43 H 2.450049 6.819385 11.102008 6.076148 6.608582 44 H 7.960992 6.115246 6.626655 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960807 8.004227 46 H 4.891118 7.384425 10.043435 3.838287 5.967017 47 H 6.783149 10.857415 14.481922 8.412194 9.682660 48 H 7.108835 9.847555 12.289216 6.102610 8.102198 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692837 12.806709 0.000000 10 C 3.188370 2.945577 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311498 4.123613 11.727961 1.531760 14 C 3.005466 5.364707 6.864315 10.069069 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499267 4.148114 4.289142 12.852685 2.570415 17 C 5.439415 3.597750 4.422985 12.081560 2.544528 18 C 1.375640 5.978847 7.786793 6.859393 4.379809 19 C 6.830554 5.038999 4.737030 14.141381 3.860864 20 C 6.781786 4.584296 4.858234 13.431671 3.839634 21 C 6.057984 2.199269 1.323619 12.341970 3.506264 22 C 2.314645 6.420118 7.938146 7.768881 4.752059 23 C 7.359679 5.197159 4.985779 14.380967 4.327050 24 C 2.448461 6.701736 8.668224 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816357 4.038950 26 C 3.734120 7.904378 9.791100 4.832196 6.778505 27 C 2.826806 6.481393 8.616003 4.833160 5.522527 28 C 4.869352 8.763188 10.732003 3.509613 7.872063 29 C 4.210901 7.499219 9.667607 3.510463 6.815523 30 C 5.062683 8.584768 10.678220 2.592191 7.890975 31 C 6.457319 9.717799 11.828581 1.163398 9.206839 32 H 3.327859 4.926119 5.931280 10.929371 2.141607 33 H 2.988702 2.716212 4.209842 9.397876 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762648 5.290665 7.049925 9.266143 2.817750 36 H 4.039091 5.459046 6.746866 11.019584 2.762498 37 H 3.254076 6.374640 7.829191 10.141298 3.496985 38 H 3.749034 1.948286 4.036741 9.602953 1.929582 39 H 5.196859 3.505226 4.760684 11.354462 2.707596 40 H 7.575111 5.862129 5.262885 14.999652 4.724600 41 H 7.517907 5.176184 5.465388 13.819751 4.711254 42 H 6.393837 3.227006 2.153618 12.953664 3.906306 43 H 3.358371 7.254964 8.677312 7.739139 5.765307 44 H 7.140344 2.102550 2.149266 12.004727 4.873284 45 H 4.093163 8.329438 10.067611 5.636276 7.080757 46 H 2.450291 5.710541 7.898895 5.654725 4.728201 47 H 5.836450 9.726277 11.636735 3.489861 8.858523 48 H 4.844870 7.624294 9.842439 3.491385 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395263 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498500 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979307 5.317813 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670685 8.285594 6.582109 4.722028 27 C 5.198005 5.745949 6.965654 5.365473 4.114060 28 C 7.343011 7.795165 9.378954 7.654599 5.969860 29 C 6.559492 7.017124 8.230595 6.632000 5.499621 30 C 7.520443 7.949031 9.357851 7.679198 6.297676 31 C 8.893682 9.271019 10.651388 8.982500 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183809 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708386 6.236793 5.562464 43 H 4.949856 5.359200 7.150851 5.830840 3.498378 44 H 6.419632 4.447750 4.797357 7.182834 6.978976 45 H 6.339483 6.861278 8.568467 6.881838 4.849364 46 H 4.542869 5.128318 6.104216 4.615562 3.705922 47 H 8.284968 8.708896 10.371855 8.626555 6.868450 48 H 7.024477 7.442773 8.469447 6.967856 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432156 4.094502 6.831744 4.141345 4.714049 22 C 6.644802 7.241503 1.373309 8.007150 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467784 9.228709 9.083719 25 C 4.595903 4.086201 7.275287 5.192040 4.733798 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047282 7.457062 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437864 29 C 9.363060 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696008 13.049151 12.424065 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164711 4.700105 4.191948 5.160254 35 H 4.557900 3.809598 4.073063 5.580080 4.970290 36 H 3.372662 2.980546 5.339609 4.158632 3.833327 37 H 4.559700 4.612161 4.325552 5.527747 5.568757 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338936 4.593259 7.099256 3.973365 5.092390 43 H 7.563115 8.277383 2.219312 8.917083 9.545820 44 H 5.476808 4.611395 7.992610 5.951928 5.145313 45 H 9.243344 9.483323 2.740965 10.615399 10.832424 46 H 7.267098 6.483116 2.664670 8.519194 7.846959 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689686 8.684219 4.627762 10.909228 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711838 8.831849 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647814 5.229296 7.992554 0.000000 26 C 8.946703 3.031411 11.056984 1.403410 9.163924 27 C 7.966024 3.767663 9.666354 1.403456 7.754448 28 C 9.991051 4.412899 12.145604 2.424964 9.996021 29 C 9.120045 4.950960 10.888658 2.425607 8.716474 30 C 10.072147 5.213358 12.072664 2.799705 9.795321 31 C 11.306146 6.618451 13.332006 4.228497 10.879393 32 H 4.796136 4.234464 4.852519 5.688891 5.923528 33 H 3.248881 3.772375 6.102532 4.616799 3.889311 34 H 2.646589 4.486129 5.144084 5.965868 4.132300 35 H 6.302708 4.869320 5.724863 4.861529 6.450922 36 H 5.962121 5.803428 4.326553 6.374325 6.414024 37 H 6.875397 4.699028 5.950026 5.372818 7.496383 38 H 3.673158 5.579498 5.078935 5.530390 3.132637 39 H 4.561119 7.205004 3.375561 7.307941 4.113681 40 H 4.628858 8.526015 2.163879 9.961494 5.923756 41 H 5.526698 9.388177 2.146381 9.745327 5.212952 42 H 1.080777 6.913451 4.802096 8.234458 3.148975 43 H 7.577624 1.081162 9.804315 2.946045 8.441353 44 H 3.134277 8.478481 5.777509 8.573174 1.081169 45 H 9.129555 2.740622 11.320889 2.164256 9.571467 46 H 7.305518 4.027151 8.744228 2.147713 6.984395 47 H 10.875712 5.078810 13.146373 3.409895 10.940115 48 H 9.419718 5.892392 11.023348 3.410798 8.786283 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076685 7.510987 8.385686 33 H 5.721008 4.889231 6.811795 6.127473 6.989191 34 H 7.010730 6.408468 8.228721 7.720493 8.544543 35 H 6.183978 4.658816 7.121702 5.839228 6.976735 36 H 7.659738 6.338585 8.713613 7.572278 8.678387 37 H 6.511578 5.577236 7.608509 6.821600 7.746679 38 H 6.870222 5.151953 7.714894 6.226472 7.437779 39 H 8.702325 6.877809 9.572997 7.942249 9.238211 40 H 11.146306 10.185173 12.371091 11.508811 12.540434 41 H 11.132322 9.362306 12.046867 10.424758 11.728064 42 H 9.267902 8.513046 10.394505 9.725276 10.605120 43 H 2.929415 4.310472 4.261212 5.311819 5.293566 44 H 9.747156 8.184617 10.470872 9.027856 10.143998 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305283 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216292 3.061735 4.281751 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562091 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623819 3.485580 40 H 13.889911 4.520847 6.126349 4.664963 6.461758 41 H 12.858349 5.800980 6.571343 6.164228 5.526217 42 H 11.887132 4.723771 3.643594 2.545260 6.708989 43 H 6.627849 5.173382 4.588804 5.251775 5.931970 44 H 11.133492 6.856812 4.778918 5.183879 7.047006 45 H 4.583455 6.843940 5.938111 7.036811 6.643055 46 H 4.598775 5.559547 4.387193 5.894393 3.816387 47 H 2.672886 8.958305 7.709243 9.076295 8.137524 48 H 2.673323 8.039370 6.611486 8.245457 6.065148 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662397 2.400289 0.000000 40 H 4.973875 6.189571 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736811 2.502194 4.302630 42 H 6.196090 7.014370 4.497942 5.229190 4.223845 43 H 6.849705 5.676360 6.556612 8.259968 9.370425 44 H 7.089796 8.242461 3.651739 4.471455 6.714677 45 H 7.968635 6.712017 7.407882 9.222115 11.204175 46 H 5.511460 4.978118 4.227672 5.849163 9.409801 47 H 9.698661 8.516817 8.751719 10.635863 13.286643 48 H 7.819838 7.242078 6.308660 7.905742 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431053 7.577734 0.000000 44 H 5.418929 4.165960 9.274573 0.000000 45 H 11.589064 9.329982 2.284376 10.237034 0.000000 46 H 8.332396 7.915439 4.775618 7.386146 4.298246 47 H 13.104341 11.234551 4.719094 11.424066 2.460390 48 H 10.350175 10.114485 6.331456 8.976920 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216161262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673288374 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 251. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2619 2158. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000914 -0.000001494 -0.000001178 2 9 0.000000673 -0.000000959 0.000000848 3 9 -0.000000491 0.000000919 0.000002182 4 8 -0.000000447 0.000000698 0.000000460 5 7 0.000000595 -0.000000356 0.000001709 6 7 0.000000182 -0.000000173 -0.000001053 7 7 -0.000000232 0.000000300 0.000002314 8 7 0.000000217 -0.000000142 0.000003277 9 7 -0.000000614 0.000000844 -0.000002723 10 6 0.000000071 0.000000101 0.000000468 11 6 0.000000156 -0.000000205 -0.000000497 12 6 0.000000374 -0.000000570 0.000001016 13 6 -0.000000060 0.000000309 0.000000912 14 6 -0.000000362 0.000000495 -0.000001086 15 6 0.000000288 -0.000000542 -0.000000977 16 6 0.000000080 -0.000000266 0.000001215 17 6 -0.000000801 0.000001048 0.000001017 18 6 0.000000473 -0.000000609 -0.000001582 19 6 -0.000000005 -0.000000027 0.000001419 20 6 -0.000000851 0.000001230 0.000001696 21 6 0.000000450 -0.000000789 0.000002740 22 6 0.000000977 -0.000001396 -0.000001720 23 6 -0.000000406 0.000000739 0.000001665 24 6 0.000000119 -0.000000366 -0.000001800 25 6 0.000000090 0.000000063 0.000003130 26 6 0.000000318 -0.000000748 -0.000002319 27 6 -0.000000319 0.000000305 -0.000001423 28 6 0.000000261 -0.000000546 -0.000002320 29 6 -0.000000748 0.000000691 -0.000001862 30 6 -0.000000323 0.000000240 -0.000002236 31 6 -0.000000215 0.000000658 -0.000002624 32 1 0.000000367 -0.000000598 -0.000000524 33 1 0.000000459 -0.000000679 0.000000728 34 1 0.000000769 -0.000001142 0.000000949 35 1 -0.000000640 0.000000929 -0.000001140 36 1 -0.000000561 0.000000760 -0.000000805 37 1 -0.000000263 0.000000325 -0.000001787 38 1 -0.000000460 0.000000708 0.000001096 39 1 -0.000000926 0.000001440 0.000001099 40 1 0.000000354 -0.000000450 0.000001604 41 1 -0.000001166 0.000001827 0.000001874 42 1 0.000000830 -0.000001250 0.000002661 43 1 0.000001224 -0.000001891 -0.000001819 44 1 -0.000000385 0.000000679 0.000003581 45 1 0.000000861 -0.000001320 -0.000002501 46 1 -0.000000471 0.000000717 -0.000001160 47 1 0.000000511 -0.000000783 -0.000002909 48 1 -0.000000867 0.000001273 -0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003581 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000048 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 4.55D-12 DEPred=-3.79D-11 R=-1.20D-01 Trust test=-1.20D-01 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.77266162D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-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 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 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-3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.460832D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641735 2.626066 2 9 0 -3.561113 -1.002415 1.756591 3 9 0 -6.955644 -0.902765 -1.472390 4 8 0 -0.769951 0.268963 -1.209474 5 7 0 -2.130628 1.985609 0.760083 6 7 0 1.554265 -1.071633 0.258286 7 7 0 -1.849562 2.695023 -0.354456 8 7 0 -3.718503 3.485788 0.630278 9 7 0 8.607277 0.942421 -1.740285 10 6 0 -1.496286 -0.218676 -0.105498 11 6 0 -0.874462 -1.586271 0.302043 12 6 0 -1.374070 0.792763 1.062298 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802682 -2.538954 -0.892613 15 6 0 0.487238 -1.411438 0.912906 16 6 0 -3.933904 -0.794988 0.471489 17 6 0 -3.418629 -0.215427 -1.772594 18 6 0 2.653130 -0.967863 1.079330 19 6 0 -5.274814 -0.964059 0.165421 20 6 0 -4.753952 -0.374360 -2.131863 21 6 0 -3.251900 2.459097 1.323212 22 6 0 2.408398 -1.239975 2.402975 23 6 0 -5.662015 -0.746226 -1.150366 24 6 0 3.939747 -0.572673 0.493812 25 6 0 -2.830415 3.583201 -0.386441 26 6 0 5.137018 -0.648838 1.222031 27 6 0 3.977544 -0.103123 -0.828225 28 6 0 6.339013 -0.258789 0.653344 29 6 0 5.174337 0.288102 -1.408403 30 6 0 6.362767 0.213441 -0.667802 31 6 0 7.599863 0.615077 -1.259183 32 1 0 -1.534428 -2.011543 1.065251 33 1 0 -0.322362 1.061077 1.186868 34 1 0 -1.753692 0.384199 1.997455 35 1 0 -0.131599 -2.137450 -1.653285 36 1 0 -1.793617 -2.675179 -1.333740 37 1 0 -0.427006 -3.514963 -0.574573 38 1 0 -0.980847 1.219572 -1.284079 39 1 0 -2.686648 0.069182 -2.520297 40 1 0 -5.989029 -1.252779 0.927815 41 1 0 -5.091581 -0.214692 -3.150124 42 1 0 -3.676784 2.036290 2.222538 43 1 0 3.091390 -1.215982 3.240745 44 1 0 -2.896509 4.326365 -1.168915 45 1 0 5.135842 -1.027279 2.239291 46 1 0 3.051011 -0.047984 -1.389674 47 1 0 7.261723 -0.321948 1.221132 48 1 0 5.196975 0.653273 -2.430222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998501 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330741 8.685753 3.058349 4.814246 7 N 5.872951 4.588788 6.345544 2.789692 1.350727 8 N 7.093362 4.630045 5.844629 4.735674 2.188317 9 N 9.346145 12.809381 15.674214 9.416353 11.074416 10 C 3.816985 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594280 2.913394 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952537 4.121672 6.393137 2.825929 4.996651 15 C 1.749683 4.155509 7.832297 2.984756 4.291446 16 C 5.232141 1.354063 3.594606 3.737410 3.326682 17 C 6.231268 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251136 9.942035 4.299517 5.631098 19 C 6.550697 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881785 3.502213 5.730202 4.167884 1.341102 22 C 1.712961 6.009102 10.139894 5.042677 5.805708 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618542 11.076302 5.078464 6.592812 25 C 7.018086 5.114135 6.190371 3.988367 2.087228 26 C 4.704354 8.721711 12.391806 6.453437 7.744184 27 C 4.966230 8.020060 10.981302 4.777291 6.647955 28 C 6.078595 9.989126 13.478923 7.367903 8.762622 29 C 6.285158 9.380336 12.188466 5.947646 7.806816 30 C 6.760332 10.287827 13.389300 7.153472 8.793020 31 C 8.185128 11.673841 14.635986 8.377115 10.031862 32 H 2.798066 2.367223 6.087577 3.310515 4.052876 33 H 3.247177 3.882279 7.411394 2.563247 2.075267 34 H 3.287751 2.290739 6.384074 3.356400 2.058564 35 H 4.398905 4.967608 6.937202 2.528890 5.178811 36 H 4.822862 3.933489 5.459597 3.119505 5.120608 37 H 3.893309 4.644336 7.088919 3.852118 5.911001 38 H 5.147883 4.565159 6.343341 0.976575 2.467268 39 H 6.424910 4.494973 4.501902 2.330643 3.839628 40 H 6.968561 2.577660 2.611099 5.841446 5.040095 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775815 3.076396 5.748170 4.832373 2.128835 43 H 2.450048 6.819393 11.102011 6.076139 6.608581 44 H 7.960980 6.115242 6.626649 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960791 8.004195 46 H 4.891120 7.384451 10.043438 3.838317 5.967105 47 H 6.783149 10.857419 14.481918 8.412183 9.682647 48 H 7.108838 9.847579 12.289217 6.102633 8.102280 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692877 12.806762 0.000000 10 C 3.188375 2.945577 4.382084 10.300614 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563362 2.419066 3.596580 10.368421 1.549739 13 C 4.629672 3.311498 4.123604 11.727967 1.531760 14 C 3.005461 5.364708 6.864308 10.069054 2.546434 15 C 1.297128 4.891816 6.461498 8.860875 2.528674 16 C 5.499272 4.148114 4.289132 12.852695 2.570415 17 C 5.439415 3.597751 4.422976 12.081559 2.544528 18 C 1.375640 5.978855 7.786807 6.859393 4.379812 19 C 6.830557 5.038999 4.737018 14.141387 3.860864 20 C 6.781785 4.584297 4.858222 13.431668 3.839634 21 C 6.057998 2.199269 1.323620 12.342018 3.506260 22 C 2.314644 6.420114 7.938149 7.768884 4.752057 23 C 7.359680 5.197160 4.985767 14.380967 4.327050 24 C 2.448460 6.701753 8.668248 5.391896 5.480414 25 C 6.427175 1.323615 1.353480 11.816405 4.038948 26 C 3.734123 7.904367 9.791095 4.832196 6.778502 27 C 2.826801 6.481454 8.616070 4.833160 5.522545 28 C 4.869354 8.763186 10.732010 3.509613 7.872062 29 C 4.210897 7.499282 9.667679 3.510464 6.815540 30 C 5.062682 8.584800 10.678262 2.592191 7.890984 31 C 6.457319 9.717836 11.828629 1.163398 9.206849 32 H 3.327859 4.926119 5.931275 10.929369 2.141607 33 H 2.988719 2.716211 4.209844 9.397912 2.164734 34 H 4.010827 3.298573 3.917845 11.028689 2.202754 35 H 2.762644 5.290666 7.049918 9.266127 2.817749 36 H 4.039087 5.459048 6.746856 11.019570 2.762498 37 H 3.254067 6.374641 7.829185 10.141273 3.496985 38 H 3.749040 1.948287 4.036739 9.602972 1.929582 39 H 5.196857 3.505228 4.760677 11.354457 2.707597 40 H 7.575115 5.862129 5.262873 14.999661 4.724601 41 H 7.517903 5.176185 5.465376 13.819742 4.711254 42 H 6.393852 3.227006 2.153619 12.953712 3.906301 43 H 3.358371 7.254960 8.677316 7.739145 5.765304 44 H 7.140355 2.102550 2.149265 12.004776 4.873282 45 H 4.093170 8.329401 10.067577 5.636276 7.080748 46 H 2.450281 5.710637 7.898992 5.654725 4.728230 47 H 5.836453 9.726259 11.636724 3.489862 8.858518 48 H 4.844865 7.624384 9.842538 3.491386 7.138934 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834937 4.485684 17 C 3.557544 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395274 5.858884 4.277794 2.217103 19 C 4.446225 4.371112 2.449747 4.857952 5.827532 20 C 4.737412 4.794627 2.440110 4.672659 6.149490 21 C 4.802083 2.524082 3.400153 5.990748 5.397272 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185887 6.520192 24 C 4.923491 5.515817 6.979310 5.317807 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153295 6.670681 8.285592 6.582119 4.722030 27 C 5.198000 5.745996 6.965665 5.365444 4.114057 28 C 7.343013 7.795169 9.378953 7.654603 5.969862 29 C 6.559487 7.017170 8.230605 6.631971 5.499619 30 C 7.520442 7.949057 9.357855 7.679185 6.297675 31 C 8.893680 9.271048 10.651394 8.982486 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862894 4.219211 3.069581 35 H 2.163088 4.183810 3.525526 1.090954 2.737770 36 H 2.169414 4.235993 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728838 39 H 3.740341 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645033 6.478227 41 H 5.619856 5.707832 3.426486 5.375240 7.004544 42 H 4.966312 2.862692 3.708377 6.236784 5.562467 43 H 4.949855 5.359200 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797353 7.182831 6.978976 45 H 6.339491 6.861255 8.568462 6.881864 4.849370 46 H 4.542860 5.128388 6.104233 4.615512 3.705916 47 H 8.284971 8.708889 10.371851 8.626568 6.868453 48 H 7.024470 7.442835 8.469462 6.967815 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750251 0.000000 19 C 1.385750 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094495 6.831758 4.141335 4.714041 22 C 6.644807 7.241500 1.373309 8.007155 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876821 7.707783 1.467783 9.228714 9.083717 25 C 4.595898 4.086196 7.275296 5.192034 4.733792 26 C 9.103093 9.074949 2.508354 10.470054 10.447738 27 C 8.047295 7.457065 2.478026 9.345303 8.832445 28 C 10.288509 10.054782 3.777563 11.645448 11.437859 29 C 9.363073 8.615407 3.758024 10.640939 9.976631 30 C 10.408475 9.852929 4.267242 11.726639 11.228109 31 C 11.747821 11.061668 5.696008 13.049157 12.424062 32 H 2.755004 3.850923 4.315681 3.987155 4.823614 33 H 4.123104 4.469312 3.603014 5.447138 5.719568 34 H 2.910736 4.164713 4.700117 4.191951 5.160256 35 H 4.557894 3.809590 4.073061 5.580072 4.970279 36 H 3.372655 2.980543 5.339607 4.158623 3.833321 37 H 4.559698 4.612157 4.325547 5.527743 5.568752 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846172 2.167108 8.856415 3.404109 1.084593 42 H 3.338925 4.593251 7.099272 3.973352 5.092380 43 H 7.563120 8.277380 2.219313 8.917088 9.545818 44 H 5.476803 4.611390 7.992618 5.951922 5.145307 45 H 9.243342 9.483316 2.740966 10.615399 10.832420 46 H 7.267117 6.483125 2.664670 8.519207 7.846963 47 H 11.230664 11.092505 4.655797 12.597286 12.474846 48 H 9.689703 8.684224 4.627762 10.909239 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848524 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992574 0.000000 26 C 8.946700 3.031409 11.056982 1.403410 9.163914 27 C 7.966086 3.767667 9.666357 1.403456 7.754513 28 C 9.991059 4.412899 12.145602 2.424965 9.996023 29 C 9.120110 4.950964 10.888661 2.425607 8.716544 30 C 10.072186 5.213361 12.072664 2.799706 9.795359 31 C 11.306190 6.618454 13.332007 4.228498 10.879437 32 H 4.796131 4.234465 4.852522 5.688890 5.923526 33 H 3.248884 3.772374 6.102533 4.616821 3.889312 34 H 2.646589 4.486132 5.144087 5.965886 4.132300 35 H 6.302702 4.869321 5.724853 4.861523 6.450919 36 H 5.962112 5.803429 4.326545 6.374319 6.414020 37 H 6.875391 4.699030 5.950022 5.372806 7.496380 38 H 3.673156 5.579492 5.078934 5.530397 3.132635 39 H 4.561114 7.204998 3.375561 7.307937 4.113677 40 H 4.628848 8.526022 2.163879 9.961501 5.923751 41 H 5.526690 9.388174 2.146381 9.745322 5.212947 42 H 1.080777 6.913458 4.802085 8.234483 3.148975 43 H 7.577630 1.081162 9.804317 2.946047 8.441351 44 H 3.134276 8.478478 5.777503 8.573193 1.081169 45 H 9.129525 2.740617 11.320887 2.164256 9.571429 46 H 7.305607 4.027156 8.744234 2.147713 6.984494 47 H 10.875703 5.078808 13.146370 3.409895 10.940098 48 H 9.419807 5.892397 11.023352 3.410798 8.786383 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451764 2.452011 1.428793 32 H 6.811000 6.132630 8.076688 7.510982 8.385685 33 H 5.721003 4.889290 6.811800 6.127530 6.989223 34 H 7.010729 6.408512 8.228727 7.720536 8.544569 35 H 6.183989 4.658784 7.121708 5.839197 6.976722 36 H 7.659747 6.338559 8.713617 7.572252 8.678376 37 H 6.511591 5.577191 7.608513 6.821555 7.746658 38 H 6.870212 5.151987 7.714889 6.226506 7.437793 39 H 8.702317 6.877809 9.572989 7.942249 9.238207 40 H 11.146310 10.185184 12.371095 11.508821 12.540442 41 H 11.132316 9.362302 12.046859 10.424752 11.728057 42 H 9.267903 8.513106 10.394515 9.725339 10.605160 43 H 2.929411 4.310480 4.261211 5.311827 5.293571 44 H 9.747144 8.184684 10.470871 9.027928 10.144035 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396093 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303236 3.305281 0.000000 34 H 9.906967 2.580050 1.778741 0.000000 35 H 8.216278 3.061735 4.281756 4.724172 0.000000 36 H 9.953332 2.502549 4.741062 4.523080 1.775829 37 H 9.052986 2.485091 4.904464 4.855810 1.774381 38 H 8.602013 4.033101 2.562090 3.473270 3.482403 39 H 10.377896 4.302695 4.507414 4.623821 3.485572 40 H 13.889919 4.520850 6.126350 4.664966 6.461750 41 H 12.858341 5.800983 6.571342 6.164231 5.526206 42 H 11.887177 4.723764 3.643597 2.545260 6.708982 43 H 6.627855 5.173382 4.588802 5.251778 5.931972 44 H 11.133536 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843949 5.938081 7.036791 6.643083 46 H 4.598775 5.559539 4.387280 5.894455 3.816329 47 H 2.672886 8.958309 7.709234 9.076290 8.137538 48 H 2.673324 8.039363 6.611560 8.245514 6.065102 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120407 4.662394 2.400289 0.000000 40 H 4.973865 6.189568 6.007236 4.954068 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196077 7.014363 4.497940 5.229184 4.223833 43 H 6.849706 5.676362 6.556605 8.259962 9.370433 44 H 7.089793 8.242458 3.651738 4.471451 6.714671 45 H 7.968659 6.712055 7.407858 9.222106 11.204177 46 H 5.511417 4.978046 4.227733 5.849168 9.409815 47 H 9.698674 8.516834 8.751705 10.635853 13.286645 48 H 7.819799 7.242016 6.308711 7.905744 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431050 7.577743 0.000000 44 H 5.418924 4.165960 9.274570 0.000000 45 H 11.589058 9.329957 2.284360 10.236993 0.000000 46 H 8.332394 7.915522 4.775629 7.386248 4.298246 47 H 13.104332 11.234547 4.719090 11.424046 2.460389 48 H 10.350170 10.114569 6.331466 8.977026 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212700462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669827409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2424. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001053 -0.000001444 -0.000001214 2 9 0.000000619 -0.000000915 0.000000672 3 9 -0.000000783 0.000000895 0.000002098 4 8 -0.000000495 0.000000685 0.000000373 5 7 -0.000000221 -0.000000417 0.000002235 6 7 0.000000002 -0.000000183 -0.000001286 7 7 0.000000332 0.000000069 0.000002125 8 7 0.000000490 -0.000000502 0.000003570 9 7 -0.000000670 0.000000834 -0.000002687 10 6 -0.000000180 -0.000000043 0.000000599 11 6 0.000000022 -0.000000088 -0.000000576 12 6 0.000000492 -0.000000573 0.000000901 13 6 -0.000000372 0.000000280 0.000000859 14 6 -0.000000385 0.000000460 -0.000001128 15 6 0.000000365 -0.000000582 -0.000000920 16 6 0.000000394 -0.000000176 0.000000973 17 6 -0.000000469 0.000001028 0.000001508 18 6 0.000000260 -0.000000667 -0.000001408 19 6 0.000000122 -0.000000024 0.000001563 20 6 -0.000000769 0.000001260 0.000001529 21 6 0.000000740 -0.000000675 0.000002546 22 6 0.000000884 -0.000001478 -0.000001371 23 6 -0.000000344 0.000000709 0.000001874 24 6 0.000000310 -0.000000358 -0.000001789 25 6 -0.000000485 0.000000378 0.000003177 26 6 0.000000654 -0.000000775 -0.000002252 27 6 -0.000000335 0.000000469 -0.000001682 28 6 0.000000238 -0.000000402 -0.000002746 29 6 -0.000000194 0.000000722 -0.000001655 30 6 -0.000000149 0.000000299 -0.000002303 31 6 -0.000000726 0.000000491 -0.000002416 32 1 0.000000426 -0.000000591 -0.000000524 33 1 0.000000494 -0.000000644 0.000000769 34 1 0.000000762 -0.000001099 0.000000824 35 1 -0.000000659 0.000000909 -0.000001102 36 1 -0.000000497 0.000000759 -0.000000782 37 1 -0.000000249 0.000000305 -0.000001791 38 1 -0.000000391 0.000000766 0.000001066 39 1 -0.000000944 0.000001433 0.000001095 40 1 0.000000346 -0.000000450 0.000001595 41 1 -0.000001230 0.000001834 0.000001785 42 1 0.000000925 -0.000001112 0.000002402 43 1 0.000001235 -0.000001865 -0.000001884 44 1 -0.000000329 0.000000681 0.000003510 45 1 0.000000803 -0.000001384 -0.000002503 46 1 -0.000000577 0.000000731 -0.000001160 47 1 0.000000422 -0.000000825 -0.000002933 48 1 -0.000000937 0.000001275 -0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000338 RMS 0.000000070 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-12 DEPred=-1.46D-11 R= 9.34D-02 Trust test= 9.34D-02 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-4.67052880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10817 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00001 0.00001 -2.85075 D6 -0.76639 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 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-0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.763864D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641753 2.626065 2 9 0 -3.561105 -1.002400 1.756600 3 9 0 -6.955656 -0.902760 -1.472361 4 8 0 -0.769955 0.268938 -1.209494 5 7 0 -2.130612 1.985610 0.760055 6 7 0 1.554260 -1.071637 0.258287 7 7 0 -1.849547 2.695011 -0.354493 8 7 0 -3.718468 3.485807 0.630254 9 7 0 8.607264 0.942470 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302044 12 6 0 -1.374059 0.792762 1.062277 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892604 15 6 0 0.487234 -1.411448 0.912906 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418638 -0.215444 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964049 0.165440 20 6 0 -4.753965 -0.374373 -2.131852 21 6 0 -3.251871 2.459117 1.323192 22 6 0 2.408396 -1.239991 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830391 3.583200 -0.386476 26 6 0 5.137020 -0.648892 1.222016 27 6 0 3.977529 -0.103057 -0.828198 28 6 0 6.339014 -0.258831 0.653334 29 6 0 5.174320 0.288181 -1.408370 30 6 0 6.362758 0.213467 -0.667787 31 6 0 7.599852 0.615116 -1.259163 32 1 0 -1.534433 -2.011545 1.065256 33 1 0 -0.322349 1.061071 1.186842 34 1 0 -1.753680 0.384209 1.997439 35 1 0 -0.131603 -2.137479 -1.653278 36 1 0 -1.793624 -2.675199 -1.333731 37 1 0 -0.427017 -3.514982 -0.574556 38 1 0 -0.980844 1.219547 -1.284105 39 1 0 -2.686660 0.069155 -2.520302 40 1 0 -5.989027 -1.252759 0.927842 41 1 0 -5.091599 -0.214713 -3.150112 42 1 0 -3.676750 2.036324 2.222526 43 1 0 3.091389 -1.215996 3.240744 44 1 0 -2.896484 4.326356 -1.168957 45 1 0 5.135850 -1.027389 2.239256 46 1 0 3.050990 -0.047877 -1.389633 47 1 0 7.261730 -0.322033 1.221108 48 1 0 5.196951 0.653403 -2.430171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998514 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058349 4.814230 7 N 5.872966 4.588790 6.345544 2.789691 1.350728 8 N 7.093373 4.630056 5.844646 4.735678 2.188316 9 N 9.346143 12.809363 15.674219 9.416348 11.074371 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594292 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826776 14 C 3.952531 4.121675 6.393146 2.825926 4.996652 15 C 1.749683 4.155502 7.832297 2.984762 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942035 4.299523 5.631086 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881794 3.502224 5.730214 4.167888 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805711 23 C 7.502191 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618529 11.076303 5.078466 6.592790 25 C 7.018099 5.114142 6.190379 3.988369 2.087227 26 C 4.704354 8.721704 12.391809 6.453449 7.744190 27 C 4.966228 8.020038 10.981302 4.777277 6.647892 28 C 6.078595 9.989117 13.478927 7.367911 8.762618 29 C 6.285156 9.380314 12.188468 5.947632 7.806751 30 C 6.760330 10.287811 13.389304 7.153469 8.792983 31 C 8.185126 11.673824 14.635990 8.377110 10.031821 32 H 2.798064 2.367220 6.087574 3.310515 4.052878 33 H 3.247194 3.882278 7.411394 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058563 35 H 4.398900 4.967611 6.937216 2.528889 5.178810 36 H 4.822857 3.933496 5.459609 3.119499 5.120610 37 H 3.893298 4.644337 7.088927 3.852117 5.911001 38 H 5.147896 4.565160 6.343343 0.976575 2.467268 39 H 6.424916 4.494972 4.501902 2.330641 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775822 3.076412 5.748185 4.832378 2.128835 43 H 2.450050 6.819383 11.102008 6.076152 6.608585 44 H 7.960995 6.115248 6.626657 4.581093 3.128377 45 H 4.437414 8.710374 12.648958 6.960810 8.004228 46 H 4.891118 7.384423 10.043437 3.838286 5.967011 47 H 6.783149 10.857413 14.481923 8.412196 9.682659 48 H 7.108835 9.847553 12.289219 6.102609 8.102191 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692832 12.806701 0.000000 10 C 3.188369 2.945577 4.382090 10.300603 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563346 2.419065 3.596581 10.368387 1.549739 13 C 4.629670 3.311498 4.123616 11.727961 1.531760 14 C 3.005468 5.364706 6.864318 10.069071 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289146 12.852685 2.570415 17 C 5.439417 3.597749 4.422988 12.081562 2.544528 18 C 1.375640 5.978847 7.786791 6.859393 4.379809 19 C 6.830554 5.038999 4.737034 14.141381 3.860864 20 C 6.781788 4.584295 4.858238 13.431674 3.839634 21 C 6.057982 2.199269 1.323619 12.341963 3.506265 22 C 2.314645 6.420121 7.938147 7.768881 4.752061 23 C 7.359680 5.197159 4.985784 14.380969 4.327049 24 C 2.448461 6.701734 8.668220 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816351 4.038951 26 C 3.734120 7.904378 9.791098 4.832196 6.778505 27 C 2.826806 6.481388 8.615997 4.833160 5.522526 28 C 4.869352 8.763186 10.731999 3.509613 7.872063 29 C 4.210901 7.499213 9.667600 3.510463 6.815522 30 C 5.062683 8.584764 10.678214 2.592191 7.890975 31 C 6.457319 9.717795 11.828573 1.163398 9.206838 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988699 2.716212 4.209841 9.397871 2.164735 34 H 4.010811 3.298573 3.917844 11.028655 2.202753 35 H 2.762650 5.290664 7.049927 9.266145 2.817750 36 H 4.039092 5.459046 6.746870 11.019586 2.762498 37 H 3.254078 6.374640 7.829193 10.141301 3.496985 38 H 3.749033 1.948285 4.036743 9.602951 1.929583 39 H 5.196861 3.505225 4.760687 11.354465 2.707596 40 H 7.575110 5.862130 5.262889 14.999651 4.724600 41 H 7.517908 5.176183 5.465391 13.819754 4.711254 42 H 6.393835 3.227006 2.153618 12.953656 3.906308 43 H 3.358371 7.254968 8.677314 7.739138 5.765309 44 H 7.140342 2.102550 2.149266 12.004720 4.873284 45 H 4.093163 8.329440 10.067610 5.636276 7.080758 46 H 2.450291 5.710535 7.898888 5.654725 4.728199 47 H 5.836450 9.726276 11.636731 3.489861 8.858523 48 H 4.844871 7.624286 9.842430 3.491385 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395262 5.858883 4.277797 2.217102 19 C 4.446224 4.371110 2.449747 4.857959 5.827529 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400163 5.990756 5.397269 22 C 3.912929 4.498502 6.152174 4.781137 2.437328 23 C 5.073050 5.064664 2.795423 5.185896 6.520192 24 C 4.923492 5.515798 6.979308 5.317814 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135270 26 C 6.153292 6.670684 8.285595 6.582110 4.722028 27 C 5.198005 5.745945 6.965654 5.365475 4.114060 28 C 7.343012 7.795164 9.378955 7.654600 5.969860 29 C 6.559492 7.017120 8.230595 6.632002 5.499621 30 C 7.520444 7.949028 9.357851 7.679199 6.297676 31 C 8.893682 9.271015 10.651388 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704775 3.783054 3.728840 39 H 3.740341 3.883478 2.130570 3.605702 4.904356 40 H 5.163487 5.049769 3.426915 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708389 6.236796 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419633 4.447749 4.797359 7.182834 6.978976 45 H 6.339483 6.861278 8.568468 6.881837 4.849364 46 H 4.542869 5.128313 6.104216 4.615565 3.705922 47 H 8.284968 8.708895 10.371856 8.626556 6.868450 48 H 7.024478 7.442768 8.469447 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432159 4.094505 6.831742 4.141348 4.714052 22 C 6.644802 7.241504 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467784 9.228709 9.083721 25 C 4.595905 4.086202 7.275286 5.192042 4.733799 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047281 7.457064 2.478027 9.345293 8.832446 28 C 10.288506 10.054789 3.777563 11.645446 11.437867 29 C 9.363059 8.615406 3.758024 10.640930 9.976635 30 C 10.408466 9.852932 4.267242 11.726634 11.228115 31 C 11.747811 11.061671 5.696008 13.049150 12.424068 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910732 4.164709 4.700104 4.191947 5.160252 35 H 4.557901 3.809600 4.073064 5.580082 4.970292 36 H 3.372664 2.980548 5.339609 4.158635 3.833329 37 H 4.559701 4.612162 4.325552 5.527748 5.568759 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870306 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404110 1.084593 42 H 3.338941 4.593262 7.099254 3.973369 5.092393 43 H 7.563115 8.277385 2.219312 8.917082 9.545821 44 H 5.476810 4.611396 7.992609 5.951930 5.145314 45 H 9.243344 9.483324 2.740965 10.615398 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689686 8.684221 4.627762 10.909228 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848496 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229298 7.992551 0.000000 26 C 8.946700 3.031411 11.056985 1.403410 9.163923 27 C 7.966018 3.767663 9.666355 1.403456 7.754443 28 C 9.991047 4.412899 12.145605 2.424964 9.996019 29 C 9.120038 4.950960 10.888660 2.425607 8.716468 30 C 10.072142 5.213358 12.072665 2.799705 9.795317 31 C 11.306139 6.618451 13.332008 4.228497 10.879388 32 H 4.796138 4.234464 4.852518 5.688891 5.923529 33 H 3.248880 3.772378 6.102532 4.616797 3.889311 34 H 2.646589 4.486129 5.144082 5.965865 4.132300 35 H 6.302709 4.869320 5.724865 4.861530 6.450923 36 H 5.962124 5.803428 4.326556 6.374326 6.414026 37 H 6.875399 4.699026 5.950029 5.372819 7.496383 38 H 3.673159 5.579501 5.078936 5.530390 3.132637 39 H 4.561121 7.205006 3.375561 7.307944 4.113682 40 H 4.628861 8.526013 2.163880 9.961493 5.923758 41 H 5.526700 9.388179 2.146381 9.745330 5.212953 42 H 1.080777 6.913451 4.802100 8.234455 3.148974 43 H 7.577626 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478483 5.777511 8.573172 1.081169 45 H 9.129554 2.740622 11.320889 2.164255 9.571467 46 H 7.305511 4.027151 8.744229 2.147713 6.984388 47 H 10.875708 5.078810 13.146374 3.409895 10.940114 48 H 9.419710 5.892392 11.023350 3.410798 8.786275 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721007 4.889226 6.811793 6.127467 6.989187 34 H 7.010729 6.408464 8.228719 7.720489 8.544539 35 H 6.183979 4.658819 7.121704 5.839231 6.976737 36 H 7.659738 6.338587 8.713614 7.572281 8.678390 37 H 6.511578 5.577239 7.608509 6.821604 7.746681 38 H 6.870223 5.151950 7.714894 6.226470 7.437778 39 H 8.702327 6.877811 9.573000 7.942252 9.238214 40 H 11.146305 10.185173 12.371089 11.508810 12.540433 41 H 11.132325 9.362309 12.046870 10.424762 11.728068 42 H 9.267899 8.513041 10.394500 9.725269 10.605114 43 H 2.929415 4.310472 4.261211 5.311818 5.293566 44 H 9.747155 8.184612 10.470870 9.027849 10.143993 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303197 3.305284 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724169 0.000000 36 H 9.953348 2.502550 4.741061 4.523081 1.775829 37 H 9.053012 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562091 3.473269 3.482402 39 H 10.377903 4.302692 4.507414 4.623818 3.485582 40 H 13.889910 4.520846 6.126348 4.664962 6.461759 41 H 12.858353 5.800980 6.571343 6.164227 5.526220 42 H 11.887125 4.723774 3.643593 2.545260 6.708991 43 H 6.627848 5.173381 4.588808 5.251777 5.931970 44 H 11.133486 6.856813 4.778917 5.183878 7.047006 45 H 4.583455 6.843940 5.938112 7.036811 6.643055 46 H 4.598775 5.559548 4.387186 5.894388 3.816391 47 H 2.672886 8.958305 7.709242 9.076293 8.137525 48 H 2.673323 8.039371 6.611479 8.245452 6.065152 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662398 2.400290 0.000000 40 H 4.973878 6.189573 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196094 7.014374 4.497944 5.229192 4.223849 43 H 6.849705 5.676358 6.556616 8.259971 9.370423 44 H 7.089797 8.242461 3.651739 4.471456 6.714679 45 H 7.968634 6.712015 7.407883 9.222118 11.204173 46 H 5.511464 4.978123 4.227668 5.849165 9.409800 47 H 9.698662 8.516817 8.751719 10.635866 13.286641 48 H 7.819841 7.242083 6.308656 7.905744 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431055 7.577735 0.000000 44 H 5.418931 4.165960 9.274576 0.000000 45 H 11.589066 9.329981 2.284375 10.237035 0.000000 46 H 8.332399 7.915433 4.775618 7.386139 4.298246 47 H 13.104344 11.234547 4.719094 11.424065 2.460390 48 H 10.350179 10.114477 6.331455 8.976912 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214956040 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672083341 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.44D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000976 -0.000001530 -0.000001186 2 9 0.000000694 -0.000000977 0.000000924 3 9 -0.000000413 0.000000930 0.000002197 4 8 -0.000000382 0.000000661 0.000000541 5 7 0.000000613 -0.000000446 0.000001921 6 7 0.000000118 -0.000000177 -0.000001185 7 7 -0.000000312 0.000000278 0.000002243 8 7 0.000000169 -0.000000300 0.000003298 9 7 -0.000000585 0.000000839 -0.000002745 10 6 0.000000025 0.000000144 0.000000386 11 6 0.000000131 -0.000000214 -0.000000513 12 6 0.000000383 -0.000000627 0.000001044 13 6 -0.000000074 0.000000286 0.000000967 14 6 -0.000000348 0.000000548 -0.000001090 15 6 0.000000302 -0.000000511 -0.000000930 16 6 0.000000047 -0.000000222 0.000001063 17 6 -0.000000762 0.000001025 0.000001049 18 6 0.000000516 -0.000000672 -0.000001554 19 6 0.000000047 -0.000000042 0.000001474 20 6 -0.000000794 0.000001267 0.000001645 21 6 0.000000448 -0.000000690 0.000002654 22 6 0.000000859 -0.000001363 -0.000001666 23 6 -0.000000540 0.000000700 0.000001702 24 6 0.000000151 -0.000000327 -0.000001793 25 6 0.000000149 0.000000286 0.000003069 26 6 0.000000396 -0.000000780 -0.000002274 27 6 -0.000000281 0.000000358 -0.000001516 28 6 0.000000276 -0.000000477 -0.000002478 29 6 -0.000000618 0.000000685 -0.000001821 30 6 -0.000000224 0.000000272 -0.000002288 31 6 -0.000000480 0.000000586 -0.000002476 32 1 0.000000366 -0.000000591 -0.000000524 33 1 0.000000468 -0.000000703 0.000000722 34 1 0.000000806 -0.000001104 0.000000953 35 1 -0.000000649 0.000000910 -0.000001135 36 1 -0.000000548 0.000000765 -0.000000798 37 1 -0.000000264 0.000000319 -0.000001779 38 1 -0.000000507 0.000000686 0.000001106 39 1 -0.000000963 0.000001446 0.000001065 40 1 0.000000334 -0.000000446 0.000001585 41 1 -0.000001169 0.000001828 0.000001863 42 1 0.000000880 -0.000001266 0.000002653 43 1 0.000001211 -0.000001889 -0.000001807 44 1 -0.000000385 0.000000686 0.000003573 45 1 0.000000863 -0.000001326 -0.000002505 46 1 -0.000000503 0.000000712 -0.000001154 47 1 0.000000476 -0.000000804 -0.000002894 48 1 -0.000000901 0.000001267 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003573 RMS 0.000001209 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 0.000000037 Search for a local minimum. Step number 167 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 167 DE= -1.27D-11 DEPred=-1.76D-11 R= 7.22D-01 Trust test= 7.22D-01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.89659847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -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 0.000175 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.940108D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641739 2.626066 2 9 0 -3.561111 -1.002410 1.756594 3 9 0 -6.955647 -0.902763 -1.472382 4 8 0 -0.769952 0.268957 -1.209479 5 7 0 -2.130624 1.985609 0.760076 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849558 2.695020 -0.354466 8 7 0 -3.718495 3.485791 0.630271 9 7 0 8.607274 0.942432 -1.740279 10 6 0 -1.496286 -0.218679 -0.105500 11 6 0 -0.874463 -1.586273 0.302044 12 6 0 -1.374067 0.792763 1.062292 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538959 -0.892611 15 6 0 0.487237 -1.411440 0.912906 16 6 0 -3.933904 -0.794986 0.471491 17 6 0 -3.418631 -0.215432 -1.772593 18 6 0 2.653129 -0.967864 1.079330 19 6 0 -5.274814 -0.964056 0.165426 20 6 0 -4.753956 -0.374364 -2.131860 21 6 0 -3.251893 2.459101 1.323206 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662017 -0.746225 -1.150361 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830410 3.583200 -0.386451 26 6 0 5.137018 -0.648854 1.222027 27 6 0 3.977540 -0.103104 -0.828217 28 6 0 6.339014 -0.258802 0.653341 29 6 0 5.174332 0.288124 -1.408394 30 6 0 6.362765 0.213448 -0.667798 31 6 0 7.599860 0.615087 -1.259178 32 1 0 -1.534429 -2.011543 1.065253 33 1 0 -0.322358 1.061076 1.186860 34 1 0 -1.753688 0.384202 1.997451 35 1 0 -0.131600 -2.137457 -1.653283 36 1 0 -1.793619 -2.675185 -1.333738 37 1 0 -0.427009 -3.514968 -0.574568 38 1 0 -0.980846 1.219565 -1.284086 39 1 0 -2.686651 0.069175 -2.520298 40 1 0 -5.989029 -1.252773 0.927823 41 1 0 -5.091586 -0.214698 -3.150121 42 1 0 -3.676775 2.036297 2.222534 43 1 0 3.091390 -1.215984 3.240745 44 1 0 -2.896503 4.326362 -1.168927 45 1 0 5.135844 -1.027311 2.239281 46 1 0 3.051005 -0.047952 -1.389662 47 1 0 7.261726 -0.321974 1.221125 48 1 0 5.196969 0.653310 -2.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998504 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330738 8.685753 3.058348 4.814242 7 N 5.872955 4.588788 6.345544 2.789692 1.350728 8 N 7.093364 4.630045 5.844631 4.735675 2.188317 9 N 9.346144 12.809376 15.674215 9.416352 11.074405 10 C 3.816987 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594283 2.913393 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826775 14 C 3.952536 4.121673 6.393139 2.825928 4.996651 15 C 1.749683 4.155506 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251132 9.942034 4.299518 5.631094 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881786 3.502214 5.730204 4.167884 1.341102 22 C 1.712961 6.009099 10.139893 5.042680 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076302 5.078464 6.592806 25 C 7.018089 5.114136 6.190372 3.988367 2.087228 26 C 4.704354 8.721710 12.391807 6.453441 7.744186 27 C 4.966230 8.020054 10.981302 4.777287 6.647937 28 C 6.078596 9.989124 13.478924 7.367905 8.762622 29 C 6.285158 9.380330 12.188466 5.947642 7.806798 30 C 6.760332 10.287823 13.389301 7.153471 8.793010 31 C 8.185127 11.673836 14.635987 8.377113 10.031851 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563248 2.075267 34 H 3.287752 2.290739 6.384074 3.356400 2.058564 35 H 4.398904 4.967609 6.937206 2.528890 5.178811 36 H 4.822860 3.933491 5.459600 3.119504 5.120608 37 H 3.893306 4.644336 7.088921 3.852117 5.911001 38 H 5.147886 4.565159 6.343342 0.976575 2.467268 39 H 6.424911 4.494973 4.501902 2.330643 3.839628 40 H 6.968558 2.577659 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775816 3.076397 5.748172 4.832373 2.128835 43 H 2.450049 6.819390 11.102010 6.076142 6.608581 44 H 7.960984 6.115242 6.626650 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960796 8.004205 46 H 4.891120 7.384443 10.043437 3.838308 5.967078 47 H 6.783149 10.857417 14.481919 8.412187 9.682652 48 H 7.108837 9.847572 12.289217 6.102626 8.102255 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692865 12.806747 0.000000 10 C 3.188373 2.945577 4.382085 10.300611 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368412 1.549739 13 C 4.629672 3.311497 4.123605 11.727965 1.531760 14 C 3.005463 5.364707 6.864309 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148114 4.289133 12.852692 2.570415 17 C 5.439415 3.597750 4.422977 12.081560 2.544528 18 C 1.375641 5.978853 7.786803 6.859393 4.379811 19 C 6.830556 5.038999 4.737019 14.141385 3.860864 20 C 6.781785 4.584296 4.858224 13.431669 3.839634 21 C 6.057994 2.199269 1.323619 12.342004 3.506260 22 C 2.314644 6.420115 7.938148 7.768883 4.752058 23 C 7.359679 5.197159 4.985769 14.380968 4.327050 24 C 2.448461 6.701748 8.668241 5.391895 5.480413 25 C 6.427171 1.323615 1.353480 11.816391 4.038948 26 C 3.734123 7.904371 9.791098 4.832196 6.778503 27 C 2.826802 6.481436 8.616050 4.833160 5.522540 28 C 4.869353 8.763187 10.732008 3.509613 7.872063 29 C 4.210898 7.499263 9.667658 3.510464 6.815535 30 C 5.062682 8.584790 10.678250 2.592191 7.890981 31 C 6.457319 9.717825 11.828615 1.163398 9.206846 32 H 3.327859 4.926118 5.931276 10.929369 2.141607 33 H 2.988714 2.716211 4.209844 9.397901 2.164734 34 H 4.010822 3.298573 3.917845 11.028679 2.202754 35 H 2.762645 5.290666 7.049919 9.266132 2.817749 36 H 4.039088 5.459048 6.746858 11.019573 2.762498 37 H 3.254069 6.374641 7.829186 10.141280 3.496985 38 H 3.749038 1.948287 4.036740 9.602966 1.929582 39 H 5.196858 3.505227 4.760678 11.354459 2.707597 40 H 7.575114 5.862129 5.262875 14.999658 4.724600 41 H 7.517905 5.176185 5.465378 13.819745 4.711254 42 H 6.393847 3.227006 2.153619 12.953698 3.906302 43 H 3.358371 7.254961 8.677315 7.739143 5.765305 44 H 7.140352 2.102550 2.149266 12.004762 4.873282 45 H 4.093168 8.329413 10.067588 5.636276 7.080751 46 H 2.450284 5.710608 7.898962 5.654725 4.728221 47 H 5.836452 9.726265 11.636728 3.489862 8.858520 48 H 4.844866 7.624357 9.842508 3.491386 7.138927 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446224 4.371111 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397271 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515812 6.979309 5.317809 3.577567 25 C 5.569848 3.465016 4.005096 6.469058 6.135270 26 C 6.153295 6.670682 8.285593 6.582116 4.722029 27 C 5.198001 5.745981 6.965662 5.365453 4.114058 28 C 7.343013 7.795168 9.378954 7.654602 5.969861 29 C 6.559488 7.017156 8.230603 6.631980 5.499620 30 C 7.520443 7.949049 9.357854 7.679189 6.297676 31 C 8.893681 9.271038 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883480 2.130571 3.605699 4.904353 40 H 5.163488 5.049770 3.426916 5.645035 6.478226 41 H 5.619856 5.707832 3.426486 5.375242 7.004544 42 H 4.966312 2.862692 3.708378 6.236786 5.562465 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419631 4.447750 4.797354 7.182831 6.978976 45 H 6.339489 6.861262 8.568464 6.881856 4.849369 46 H 4.542863 5.128366 6.104228 4.615528 3.705918 47 H 8.284970 8.708891 10.371853 8.626564 6.868452 48 H 7.024472 7.442816 8.469458 6.967827 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094496 6.831753 4.141337 4.714042 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228712 9.083718 25 C 4.595898 4.086197 7.275293 5.192035 4.733793 26 C 9.103092 9.074952 2.508354 10.470054 10.447740 27 C 8.047291 7.457065 2.478026 9.345300 8.832445 28 C 10.288508 10.054784 3.777563 11.645448 11.437861 29 C 9.363069 8.615407 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726638 11.228111 31 C 11.747818 11.061668 5.696008 13.049155 12.424063 32 H 2.755003 3.850922 4.315681 3.987154 4.823613 33 H 4.123104 4.469312 3.603010 5.447138 5.719567 34 H 2.910735 4.164713 4.700113 4.191951 5.160256 35 H 4.557896 3.809592 4.073062 5.580075 4.970283 36 H 3.372657 2.980544 5.339607 4.158626 3.833323 37 H 4.559699 4.612159 4.325548 5.527745 5.568754 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338927 4.593252 7.099267 3.973354 5.092382 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476804 4.611391 7.992616 5.951923 5.145308 45 H 9.243343 9.483319 2.740966 10.615399 10.832422 46 H 7.267111 6.483123 2.664670 8.519203 7.846962 47 H 11.230664 11.092508 4.655797 12.597286 12.474849 48 H 9.689698 8.684223 4.627762 10.909236 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848517 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229291 7.992568 0.000000 26 C 8.946701 3.031409 11.056983 1.403410 9.163918 27 C 7.966067 3.767666 9.666357 1.403456 7.754494 28 C 9.991057 4.412899 12.145603 2.424965 9.996023 29 C 9.120091 4.950963 10.888661 2.425607 8.716524 30 C 10.072175 5.213360 12.072664 2.799705 9.795348 31 C 11.306177 6.618453 13.332007 4.228498 10.879425 32 H 4.796132 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772375 6.102532 4.616814 3.889311 34 H 2.646589 4.486130 5.144086 5.965879 4.132300 35 H 6.302703 4.869321 5.724856 4.861525 6.450920 36 H 5.962114 5.803429 4.326548 6.374321 6.414021 37 H 6.875392 4.699029 5.950024 5.372810 7.496380 38 H 3.673156 5.579493 5.078935 5.530394 3.132636 39 H 4.561115 7.205000 3.375561 7.307939 4.113678 40 H 4.628850 8.526019 2.163879 9.961499 5.923751 41 H 5.526692 9.388175 2.146381 9.745324 5.212948 42 H 1.080777 6.913456 4.802087 8.234476 3.148975 43 H 7.577628 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777504 8.573188 1.081169 45 H 9.129535 2.740619 11.320887 2.164256 9.571441 46 H 7.305580 4.027155 8.744233 2.147713 6.984464 47 H 10.875706 5.078809 13.146371 3.409895 10.940104 48 H 9.419780 5.892396 11.023352 3.410798 8.786353 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510983 8.385685 33 H 5.721004 4.889271 6.811798 6.127512 6.989213 34 H 7.010729 6.408497 8.228724 7.720522 8.544560 35 H 6.183986 4.658794 7.121706 5.839206 6.976726 36 H 7.659744 6.338567 8.713616 7.572260 8.678380 37 H 6.511587 5.577205 7.608511 6.821569 7.746664 38 H 6.870215 5.151976 7.714891 6.226496 7.437789 39 H 8.702320 6.877810 9.572992 7.942250 9.238209 40 H 11.146309 10.185181 12.371093 11.508818 12.540439 41 H 11.132318 9.362304 12.046862 10.424755 11.728060 42 H 9.267903 8.513088 10.394512 9.725320 10.605148 43 H 2.929413 4.310478 4.261211 5.311825 5.293570 44 H 9.747149 8.184664 10.470872 9.027907 10.144025 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305282 0.000000 34 H 9.906957 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523081 1.775829 37 H 9.052992 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033101 2.562089 3.473269 3.482402 39 H 10.377898 4.302694 4.507414 4.623821 3.485575 40 H 13.889916 4.520849 6.126349 4.664966 6.461753 41 H 12.858344 5.800982 6.571342 6.164231 5.526210 42 H 11.887164 4.723766 3.643596 2.545260 6.708983 43 H 6.627853 5.173382 4.588804 5.251776 5.931971 44 H 11.133524 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843946 5.938091 7.036796 6.643074 46 H 4.598775 5.559541 4.387253 5.894435 3.816347 47 H 2.672886 8.958308 7.709236 9.076290 8.137534 48 H 2.673324 8.039365 6.611537 8.245496 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120407 4.662395 2.400290 0.000000 40 H 4.973869 6.189569 6.007237 4.954067 0.000000 41 H 4.497758 6.267657 4.736811 2.502193 4.302630 42 H 6.196080 7.014365 4.497941 5.229185 4.223834 43 H 6.849706 5.676361 6.556607 8.259964 9.370430 44 H 7.089794 8.242458 3.651738 4.471452 6.714672 45 H 7.968652 6.712043 7.407865 9.222110 11.204176 46 H 5.511430 4.978068 4.227714 5.849167 9.409811 47 H 9.698670 8.516829 8.751709 10.635857 13.286644 48 H 7.819811 7.242034 6.308695 7.905744 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431051 7.577740 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589060 9.329965 2.284365 10.237007 0.000000 46 H 8.332395 7.915496 4.775626 7.386217 4.298247 47 H 13.104335 11.234548 4.719091 11.424053 2.460389 48 H 10.350172 10.114543 6.331463 8.976995 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214513625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671640558 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1871. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1995 880. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000956 -0.000001516 -0.000001184 2 9 0.000000640 -0.000000929 0.000000744 3 9 -0.000000638 0.000000907 0.000002140 4 8 -0.000000502 0.000000692 0.000000397 5 7 0.000000190 -0.000000367 0.000001890 6 7 0.000000117 -0.000000198 -0.000001108 7 7 0.000000052 0.000000211 0.000002262 8 7 0.000000394 -0.000000220 0.000003447 9 7 -0.000000623 0.000000857 -0.000002711 10 6 -0.000000029 0.000000018 0.000000545 11 6 0.000000097 -0.000000140 -0.000000533 12 6 0.000000443 -0.000000539 0.000000956 13 6 -0.000000188 0.000000302 0.000000875 14 6 -0.000000371 0.000000454 -0.000001098 15 6 0.000000366 -0.000000531 -0.000000973 16 6 0.000000240 -0.000000249 0.000001157 17 6 -0.000000650 0.000001046 0.000001238 18 6 0.000000343 -0.000000649 -0.000001536 19 6 0.000000037 -0.000000018 0.000001465 20 6 -0.000000833 0.000001231 0.000001629 21 6 0.000000592 -0.000000760 0.000002649 22 6 0.000000950 -0.000001392 -0.000001581 23 6 -0.000000344 0.000000738 0.000001756 24 6 0.000000176 -0.000000378 -0.000001795 25 6 -0.000000226 0.000000108 0.000003141 26 6 0.000000499 -0.000000780 -0.000002300 27 6 -0.000000330 0.000000418 -0.000001549 28 6 0.000000252 -0.000000470 -0.000002578 29 6 -0.000000451 0.000000707 -0.000001718 30 6 -0.000000209 0.000000277 -0.000002278 31 6 -0.000000532 0.000000545 -0.000002496 32 1 0.000000389 -0.000000595 -0.000000523 33 1 0.000000473 -0.000000666 0.000000756 34 1 0.000000745 -0.000001130 0.000000895 35 1 -0.000000644 0.000000925 -0.000001122 36 1 -0.000000539 0.000000758 -0.000000799 37 1 -0.000000258 0.000000315 -0.000001791 38 1 -0.000000429 0.000000742 0.000001068 39 1 -0.000000920 0.000001439 0.000001100 40 1 0.000000354 -0.000000449 0.000001605 41 1 -0.000001193 0.000001829 0.000001838 42 1 0.000000860 -0.000001186 0.000002547 43 1 0.000001242 -0.000001871 -0.000001838 44 1 -0.000000359 0.000000681 0.000003550 45 1 0.000000828 -0.000001364 -0.000002495 46 1 -0.000000516 0.000000727 -0.000001151 47 1 0.000000459 -0.000000811 -0.000002920 48 1 -0.000000910 0.000001281 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001209 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 0.000000025 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= -1.14D-11 DEPred=-8.94D-12 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-1.29061306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002436 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? 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=-6.812377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641753 2.626065 2 9 0 -3.561106 -1.002402 1.756600 3 9 0 -6.955655 -0.902760 -1.472363 4 8 0 -0.769955 0.268940 -1.209492 5 7 0 -2.130613 1.985610 0.760058 6 7 0 1.554260 -1.071638 0.258287 7 7 0 -1.849547 2.695012 -0.354490 8 7 0 -3.718471 3.485806 0.630255 9 7 0 8.607265 0.942467 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302044 12 6 0 -1.374060 0.792762 1.062279 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802689 -2.538973 -0.892605 15 6 0 0.487235 -1.411448 0.912906 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964050 0.165439 20 6 0 -4.753963 -0.374372 -2.131853 21 6 0 -3.251873 2.459116 1.323193 22 6 0 2.408396 -1.239990 2.402975 23 6 0 -5.662023 -0.746225 -1.150348 24 6 0 3.939742 -0.572673 0.493816 25 6 0 -2.830392 3.583200 -0.386474 26 6 0 5.137019 -0.648888 1.222018 27 6 0 3.977530 -0.103063 -0.828201 28 6 0 6.339014 -0.258827 0.653335 29 6 0 5.174321 0.288174 -1.408373 30 6 0 6.362759 0.213465 -0.667789 31 6 0 7.599852 0.615113 -1.259165 32 1 0 -1.534432 -2.011545 1.065256 33 1 0 -0.322350 1.061071 1.186845 34 1 0 -1.753681 0.384208 1.997441 35 1 0 -0.131603 -2.137477 -1.653279 36 1 0 -1.793624 -2.675197 -1.333732 37 1 0 -0.427017 -3.514981 -0.574557 38 1 0 -0.980844 1.219549 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989028 -1.252760 0.927840 41 1 0 -5.091597 -0.214711 -3.150113 42 1 0 -3.676753 2.036322 2.222526 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896485 4.326357 -1.168954 45 1 0 5.135849 -1.027379 2.239259 46 1 0 3.050991 -0.047886 -1.389637 47 1 0 7.261730 -0.322025 1.221110 48 1 0 5.196953 0.653392 -2.430175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998514 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058349 4.814232 7 N 5.872965 4.588791 6.345544 2.789691 1.350728 8 N 7.093373 4.630056 5.844645 4.735678 2.188316 9 N 9.346143 12.809364 15.674217 9.416348 11.074374 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594292 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826776 14 C 3.952531 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155502 7.832297 2.984762 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750859 3.594156 18 C 2.537153 6.251125 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881794 3.502223 5.730213 4.167887 1.341102 22 C 1.712962 6.009094 10.139892 5.042688 5.805710 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618531 11.076302 5.078465 6.592791 25 C 7.018099 5.114142 6.190378 3.988368 2.087227 26 C 4.704354 8.721705 12.391808 6.453448 7.744189 27 C 4.966228 8.020040 10.981302 4.777278 6.647896 28 C 6.078595 9.989118 13.478926 7.367910 8.762617 29 C 6.285156 9.380316 12.188467 5.947633 7.806756 30 C 6.760330 10.287812 13.389303 7.153469 8.792986 31 C 8.185126 11.673825 14.635989 8.377110 10.031823 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287761 2.290737 6.384070 3.356400 2.058563 35 H 4.398900 4.967611 6.937214 2.528889 5.178810 36 H 4.822857 3.933496 5.459607 3.119499 5.120610 37 H 3.893298 4.644337 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775823 3.076410 5.748183 4.832377 2.128835 43 H 2.450050 6.819385 11.102008 6.076151 6.608584 44 H 7.960994 6.115248 6.626657 4.581092 3.128377 45 H 4.437414 8.710374 12.648958 6.960808 8.004224 46 H 4.891118 7.384425 10.043436 3.838289 5.967019 47 H 6.783149 10.857414 14.481922 8.412195 9.682657 48 H 7.108835 9.847555 12.289218 6.102611 8.102198 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692834 12.806704 0.000000 10 C 3.188370 2.945577 4.382090 10.300603 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368389 1.549739 13 C 4.629670 3.311498 4.123615 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289145 12.852685 2.570415 17 C 5.439416 3.597750 4.422987 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830555 5.039000 4.737033 14.141381 3.860864 20 C 6.781787 4.584296 4.858236 13.431673 3.839634 21 C 6.057983 2.199269 1.323619 12.341966 3.506265 22 C 2.314645 6.420120 7.938147 7.768881 4.752061 23 C 7.359680 5.197160 4.985782 14.380968 4.327050 24 C 2.448461 6.701735 8.668222 5.391895 5.480409 25 C 6.427161 1.323615 1.353480 11.816353 4.038950 26 C 3.734121 7.904375 9.791097 4.832196 6.778505 27 C 2.826805 6.481393 8.616002 4.833160 5.522528 28 C 4.869352 8.763185 10.731999 3.509613 7.872062 29 C 4.210900 7.499218 9.667606 3.510463 6.815523 30 C 5.062683 8.584765 10.678217 2.592191 7.890975 31 C 6.457319 9.717796 11.828576 1.163398 9.206838 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988701 2.716212 4.209842 9.397874 2.164734 34 H 4.010813 3.298573 3.917844 11.028657 2.202753 35 H 2.762649 5.290664 7.049925 9.266144 2.817750 36 H 4.039091 5.459046 6.746869 11.019585 2.762498 37 H 3.254077 6.374640 7.829192 10.141300 3.496985 38 H 3.749034 1.948285 4.036742 9.602952 1.929583 39 H 5.196860 3.505225 4.760685 11.354463 2.707596 40 H 7.575111 5.862130 5.262888 14.999652 4.724600 41 H 7.517908 5.176184 5.465389 13.819753 4.711254 42 H 6.393837 3.227006 2.153618 12.953660 3.906307 43 H 3.358371 7.254967 8.677314 7.739139 5.765308 44 H 7.140342 2.102550 2.149265 12.004722 4.873284 45 H 4.093163 8.329435 10.067607 5.636276 7.080757 46 H 2.450290 5.710543 7.898896 5.654725 4.728201 47 H 5.836450 9.726273 11.636730 3.489861 8.858522 48 H 4.844870 7.624293 9.842438 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515800 6.979308 5.317814 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135270 26 C 6.153292 6.670684 8.285594 6.582111 4.722028 27 C 5.198004 5.745949 6.965655 5.365473 4.114060 28 C 7.343012 7.795164 9.378954 7.654600 5.969860 29 C 6.559491 7.017124 8.230596 6.632000 5.499621 30 C 7.520444 7.949030 9.357851 7.679198 6.297676 31 C 8.893682 9.271017 10.651388 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728840 39 H 3.740341 3.883478 2.130571 3.605701 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966318 2.862693 3.708388 6.236795 5.562465 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447749 4.797358 7.182834 6.978975 45 H 6.339484 6.861276 8.568467 6.881840 4.849365 46 H 4.542868 5.128319 6.104217 4.615561 3.705921 47 H 8.284968 8.708894 10.371855 8.626557 6.868451 48 H 7.024477 7.442773 8.469448 6.967856 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432158 4.094503 6.831743 4.141347 4.714050 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467784 9.228709 9.083720 25 C 4.595904 4.086201 7.275286 5.192041 4.733799 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047282 7.457063 2.478026 9.345294 8.832446 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696008 13.049151 12.424067 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910732 4.164710 4.700105 4.191947 5.160253 35 H 4.557900 3.809599 4.073064 5.580081 4.970291 36 H 3.372663 2.980547 5.339609 4.158633 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593260 7.099256 3.973367 5.092391 43 H 7.563115 8.277384 2.219312 8.917083 9.545821 44 H 5.476810 4.611395 7.992609 5.951930 5.145314 45 H 9.243343 9.483323 2.740965 10.615398 10.832425 46 H 7.267099 6.483118 2.664670 8.519195 7.846961 47 H 11.230663 11.092513 4.655797 12.597286 12.474854 48 H 9.689687 8.684220 4.627762 10.909229 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711840 8.831850 0.000000 24 C 7.848499 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229297 7.992552 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163921 27 C 7.966023 3.767663 9.666355 1.403456 7.754448 28 C 9.991048 4.412899 12.145604 2.424964 9.996018 29 C 9.120043 4.950960 10.888659 2.425607 8.716473 30 C 10.072145 5.213358 12.072665 2.799705 9.795319 31 C 11.306143 6.618451 13.332007 4.228497 10.879390 32 H 4.796138 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772377 6.102532 4.616799 3.889311 34 H 2.646589 4.486130 5.144083 5.965867 4.132300 35 H 6.302708 4.869320 5.724864 4.861530 6.450922 36 H 5.962123 5.803428 4.326554 6.374325 6.414025 37 H 6.875398 4.699027 5.950028 5.372818 7.496383 38 H 3.673158 5.579500 5.078936 5.530390 3.132636 39 H 4.561119 7.205005 3.375561 7.307943 4.113681 40 H 4.628860 8.526014 2.163880 9.961494 5.923758 41 H 5.526698 9.388178 2.146381 9.745329 5.212952 42 H 1.080777 6.913452 4.802098 8.234457 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441355 44 H 3.134276 8.478482 5.777511 8.573172 1.081169 45 H 9.129551 2.740622 11.320888 2.164255 9.571463 46 H 7.305519 4.027151 8.744229 2.147713 6.984396 47 H 10.875707 5.078810 13.146373 3.409895 10.940111 48 H 9.419717 5.892393 11.023349 3.410798 8.786282 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721006 4.889231 6.811793 6.127472 6.989190 34 H 7.010729 6.408468 8.228719 7.720493 8.544542 35 H 6.183980 4.658816 7.121704 5.839228 6.976736 36 H 7.659739 6.338585 8.713614 7.572278 8.678388 37 H 6.511580 5.577235 7.608510 6.821600 7.746680 38 H 6.870222 5.151953 7.714893 6.226472 7.437778 39 H 8.702326 6.877810 9.572999 7.942251 9.238213 40 H 11.146306 10.185173 12.371090 11.508811 12.540433 41 H 11.132324 9.362308 12.046868 10.424760 11.728066 42 H 9.267899 8.513046 10.394501 9.725275 10.605118 43 H 2.929414 4.310473 4.261211 5.311819 5.293566 44 H 9.747153 8.184617 10.470868 9.027854 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305283 0.000000 34 H 9.906936 2.580052 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562091 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623818 3.485581 40 H 13.889910 4.520847 6.126348 4.664962 6.461759 41 H 12.858351 5.800980 6.571343 6.164227 5.526218 42 H 11.887129 4.723774 3.643594 2.545261 6.708990 43 H 6.627849 5.173382 4.588807 5.251777 5.931970 44 H 11.133488 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938109 7.036809 6.643057 46 H 4.598775 5.559547 4.387194 5.894394 3.816386 47 H 2.672886 8.958305 7.709240 9.076292 8.137526 48 H 2.673323 8.039370 6.611485 8.245457 6.065148 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662397 2.400290 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736812 2.502194 4.302630 42 H 6.196092 7.014373 4.497943 5.229191 4.223847 43 H 6.849705 5.676358 6.556615 8.259970 9.370425 44 H 7.089796 8.242460 3.651738 4.471455 6.714679 45 H 7.968636 6.712019 7.407881 9.222116 11.204173 46 H 5.511460 4.978116 4.227674 5.849165 9.409801 47 H 9.698663 8.516819 8.751717 10.635864 13.286642 48 H 7.819838 7.242078 6.308660 7.905744 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431054 7.577737 0.000000 44 H 5.418930 4.165960 9.274575 0.000000 45 H 11.589065 9.329979 2.284374 10.237030 0.000000 46 H 8.332398 7.915440 4.775619 7.386147 4.298246 47 H 13.104342 11.234547 4.719093 11.424061 2.460390 48 H 10.350178 10.114484 6.331456 8.976919 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214872322 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671999592 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2773 2530. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2984 209. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001038 -0.000001434 -0.000001217 2 9 0.000000688 -0.000000973 0.000000903 3 9 -0.000000512 0.000000918 0.000002167 4 8 -0.000000390 0.000000660 0.000000556 5 7 0.000000368 -0.000000450 0.000002133 6 7 -0.000000047 -0.000000163 -0.000001278 7 7 -0.000000182 0.000000189 0.000002136 8 7 0.000000218 -0.000000527 0.000003374 9 7 -0.000000642 0.000000822 -0.000002714 10 6 -0.000000067 0.000000084 0.000000387 11 6 0.000000107 -0.000000201 -0.000000529 12 6 0.000000441 -0.000000681 0.000001014 13 6 -0.000000203 0.000000281 0.000000954 14 6 -0.000000369 0.000000542 -0.000001092 15 6 0.000000317 -0.000000567 -0.000000926 16 6 0.000000121 -0.000000171 0.000000873 17 6 -0.000000631 0.000001012 0.000001241 18 6 0.000000452 -0.000000671 -0.000001473 19 6 0.000000111 -0.000000043 0.000001531 20 6 -0.000000758 0.000001281 0.000001599 21 6 0.000000510 -0.000000619 0.000002626 22 6 0.000000825 -0.000001463 -0.000001485 23 6 -0.000000531 0.000000685 0.000001790 24 6 0.000000259 -0.000000306 -0.000001793 25 6 0.000000045 0.000000474 0.000003108 26 6 0.000000537 -0.000000765 -0.000002249 27 6 -0.000000262 0.000000403 -0.000001630 28 6 0.000000244 -0.000000428 -0.000002617 29 6 -0.000000429 0.000000690 -0.000001760 30 6 -0.000000188 0.000000282 -0.000002301 31 6 -0.000000605 0.000000545 -0.000002428 32 1 0.000000400 -0.000000582 -0.000000530 33 1 0.000000484 -0.000000672 0.000000738 34 1 0.000000802 -0.000001082 0.000000910 35 1 -0.000000655 0.000000904 -0.000001128 36 1 -0.000000519 0.000000763 -0.000000792 37 1 -0.000000261 0.000000317 -0.000001788 38 1 -0.000000482 0.000000710 0.000001090 39 1 -0.000000979 0.000001440 0.000001075 40 1 0.000000335 -0.000000447 0.000001581 41 1 -0.000001192 0.000001834 0.000001823 42 1 0.000000936 -0.000001210 0.000002526 43 1 0.000001214 -0.000001890 -0.000001826 44 1 -0.000000377 0.000000688 0.000003556 45 1 0.000000847 -0.000001329 -0.000002499 46 1 -0.000000546 0.000000705 -0.000001171 47 1 0.000000446 -0.000000803 -0.000002895 48 1 -0.000000918 0.000001248 -0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001209 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 0.000000038 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= 2.23D-11 DEPred=-6.81D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-2.68962851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 -0.00000 -0.00000 3.00522 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D25 3.13202 0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 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-2.96516 D47 1.20811 -0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00001 -0.00001 1.88127 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24756 D65 -2.23666 -0.00000 0.00000 -0.00002 -0.00002 -2.23668 D66 0.91769 -0.00000 0.00000 -0.00001 -0.00001 0.91767 D67 -0.15295 -0.00000 0.00000 -0.00001 -0.00001 -0.15297 D68 3.00140 -0.00000 0.00000 -0.00001 -0.00001 3.00138 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01876 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 -0.00000 0.00000 -0.00004 -0.00004 -2.96458 D90 0.17932 -0.00000 0.00000 -0.00004 -0.00004 0.17927 D91 0.19233 -0.00000 0.00000 -0.00004 -0.00004 0.19228 D92 -2.94701 -0.00000 0.00000 -0.00005 -0.00005 -2.94705 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000226 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.404841D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641732 2.626066 2 9 0 -3.561113 -1.002414 1.756591 3 9 0 -6.955644 -0.902764 -1.472390 4 8 0 -0.769951 0.268963 -1.209475 5 7 0 -2.130629 1.985609 0.760083 6 7 0 1.554265 -1.071633 0.258286 7 7 0 -1.849564 2.695023 -0.354456 8 7 0 -3.718505 3.485786 0.630280 9 7 0 8.607277 0.942418 -1.740285 10 6 0 -1.496286 -0.218676 -0.105498 11 6 0 -0.874462 -1.586271 0.302043 12 6 0 -1.374070 0.792763 1.062297 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802682 -2.538954 -0.892613 15 6 0 0.487238 -1.411438 0.912906 16 6 0 -3.933904 -0.794988 0.471488 17 6 0 -3.418629 -0.215427 -1.772594 18 6 0 2.653130 -0.967862 1.079330 19 6 0 -5.274814 -0.964059 0.165421 20 6 0 -4.753952 -0.374360 -2.131864 21 6 0 -3.251901 2.459096 1.323213 22 6 0 2.408397 -1.239974 2.402976 23 6 0 -5.662015 -0.746225 -1.150366 24 6 0 3.939747 -0.572673 0.493813 25 6 0 -2.830417 3.583201 -0.386439 26 6 0 5.137018 -0.648838 1.222031 27 6 0 3.977545 -0.103122 -0.828225 28 6 0 6.339014 -0.258790 0.653343 29 6 0 5.174337 0.288102 -1.408403 30 6 0 6.362768 0.213441 -0.667802 31 6 0 7.599863 0.615076 -1.259183 32 1 0 -1.534428 -2.011543 1.065251 33 1 0 -0.322362 1.061077 1.186867 34 1 0 -1.753690 0.384199 1.997454 35 1 0 -0.131598 -2.137450 -1.653285 36 1 0 -1.793617 -2.675180 -1.333740 37 1 0 -0.427005 -3.514963 -0.574573 38 1 0 -0.980847 1.219571 -1.284080 39 1 0 -2.686648 0.069182 -2.520298 40 1 0 -5.989029 -1.252779 0.927815 41 1 0 -5.091581 -0.214692 -3.150124 42 1 0 -3.676783 2.036288 2.222539 43 1 0 3.091390 -1.215980 3.240746 44 1 0 -2.896512 4.326365 -1.168914 45 1 0 5.135842 -1.027280 2.239291 46 1 0 3.051011 -0.047982 -1.389674 47 1 0 7.261724 -0.321949 1.221132 48 1 0 5.196976 0.653273 -2.430222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998499 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330741 8.685753 3.058349 4.814246 7 N 5.872950 4.588787 6.345543 2.789693 1.350728 8 N 7.093359 4.630042 5.844628 4.735675 2.188317 9 N 9.346145 12.809381 15.674214 9.416353 11.074417 10 C 3.816984 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594278 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826774 14 C 3.952538 4.121672 6.393138 2.825929 4.996651 15 C 1.749683 4.155508 7.832297 2.984756 4.291446 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231268 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251135 9.942035 4.299517 5.631097 19 C 6.550696 2.338817 2.347631 4.868724 4.352018 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881781 3.502211 5.730202 4.167884 1.341102 22 C 1.712961 6.009102 10.139894 5.042677 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618542 11.076302 5.078464 6.592812 25 C 7.018084 5.114134 6.190370 3.988368 2.087228 26 C 4.704354 8.721711 12.391806 6.453438 7.744185 27 C 4.966231 8.020060 10.981302 4.777292 6.647955 28 C 6.078596 9.989126 13.478924 7.367903 8.762623 29 C 6.285158 9.380336 12.188467 5.947647 7.806817 30 C 6.760332 10.287827 13.389301 7.153472 8.793021 31 C 8.185127 11.673840 14.635986 8.377115 10.031863 32 H 2.798066 2.367223 6.087578 3.310515 4.052876 33 H 3.247176 3.882279 7.411394 2.563247 2.075267 34 H 3.287748 2.290739 6.384075 3.356400 2.058564 35 H 4.398906 4.967608 6.937202 2.528890 5.178811 36 H 4.822862 3.933489 5.459598 3.119505 5.120608 37 H 3.893310 4.644336 7.088920 3.852118 5.911001 38 H 5.147881 4.565158 6.343341 0.976575 2.467269 39 H 6.424909 4.494973 4.501902 2.330643 3.839629 40 H 6.968560 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775811 3.076394 5.748170 4.832373 2.128834 43 H 2.450048 6.819393 11.102011 6.076139 6.608580 44 H 7.960979 6.115240 6.626647 4.581093 3.128378 45 H 4.437414 8.710375 12.648957 6.960792 8.004196 46 H 4.891120 7.384450 10.043438 3.838317 5.967105 47 H 6.783149 10.857419 14.481918 8.412183 9.682648 48 H 7.108838 9.847579 12.289218 6.102633 8.102281 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602347 10.692879 12.806764 0.000000 10 C 3.188375 2.945577 4.382084 10.300614 0.000000 11 C 2.483038 4.439740 5.824267 10.023410 1.556622 12 C 3.563362 2.419066 3.596580 10.368421 1.549739 13 C 4.629672 3.311497 4.123603 11.727967 1.531760 14 C 3.005461 5.364708 6.864308 10.069053 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148112 4.289130 12.852694 2.570415 17 C 5.439414 3.597750 4.422976 12.081559 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830557 5.038997 4.737015 14.141387 3.860864 20 C 6.781785 4.584296 4.858222 13.431668 3.839634 21 C 6.057998 2.199269 1.323619 12.342019 3.506260 22 C 2.314644 6.420114 7.938148 7.768884 4.752057 23 C 7.359680 5.197158 4.985765 14.380967 4.327050 24 C 2.448461 6.701755 8.668248 5.391895 5.480414 25 C 6.427175 1.323615 1.353480 11.816408 4.038948 26 C 3.734124 7.904369 9.791096 4.832195 6.778502 27 C 2.826801 6.481456 8.616071 4.833159 5.522546 28 C 4.869354 8.763188 10.732011 3.509612 7.872063 29 C 4.210897 7.499284 9.667681 3.510463 6.815541 30 C 5.062682 8.584802 10.678263 2.592191 7.890984 31 C 6.457318 9.717838 11.828630 1.163398 9.206849 32 H 3.327859 4.926118 5.931274 10.929368 2.141607 33 H 2.988719 2.716211 4.209844 9.397912 2.164734 34 H 4.010825 3.298573 3.917844 11.028688 2.202754 35 H 2.762644 5.290667 7.049918 9.266126 2.817749 36 H 4.039087 5.459048 6.746857 11.019569 2.762499 37 H 3.254066 6.374641 7.829184 10.141272 3.496985 38 H 3.749039 1.948288 4.036740 9.602972 1.929582 39 H 5.196857 3.505228 4.760677 11.354458 2.707597 40 H 7.575115 5.862127 5.262870 14.999660 4.724600 41 H 7.517903 5.176184 5.465376 13.819742 4.711254 42 H 6.393850 3.227006 2.153619 12.953712 3.906301 43 H 3.358371 7.254960 8.677315 7.739145 5.765304 44 H 7.140356 2.102550 2.149266 12.004779 4.873282 45 H 4.093171 8.329403 10.067578 5.636275 7.080748 46 H 2.450282 5.710638 7.898992 5.654725 4.728230 47 H 5.836453 9.726261 11.636725 3.489861 8.858518 48 H 4.844865 7.624386 9.842540 3.491386 7.138935 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557544 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857952 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802082 2.524082 3.400153 5.990748 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185888 6.520192 24 C 4.923491 5.515817 6.979311 5.317807 3.577567 25 C 5.569848 3.465016 4.005095 6.469058 6.135271 26 C 6.153296 6.670681 8.285592 6.582119 4.722031 27 C 5.198000 5.745995 6.965665 5.365444 4.114058 28 C 7.343014 7.795169 9.378954 7.654603 5.969862 29 C 6.559487 7.017170 8.230606 6.631971 5.499619 30 C 7.520442 7.949057 9.357856 7.679185 6.297676 31 C 8.893680 9.271047 10.651394 8.982485 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862895 4.219210 3.069579 35 H 2.163088 4.183810 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728837 39 H 3.740341 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645034 6.478227 41 H 5.619856 5.707832 3.426486 5.375240 7.004544 42 H 4.966311 2.862692 3.708377 6.236784 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797353 7.182832 6.978976 45 H 6.339492 6.861255 8.568462 6.881864 4.849371 46 H 4.542860 5.128387 6.104233 4.615513 3.705917 47 H 8.284971 8.708889 10.371852 8.626567 6.868453 48 H 7.024470 7.442835 8.469462 6.967815 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432145 4.094496 6.831757 4.141334 4.714041 22 C 6.644806 7.241500 1.373309 8.007155 8.521345 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595896 4.086196 7.275297 5.192033 4.733792 26 C 9.103093 9.074950 2.508354 10.470054 10.447739 27 C 8.047295 7.457066 2.478027 9.345303 8.832445 28 C 10.288509 10.054782 3.777564 11.645448 11.437860 29 C 9.363073 8.615407 3.758024 10.640940 9.976632 30 C 10.408475 9.852929 4.267242 11.726639 11.228110 31 C 11.747821 11.061668 5.696008 13.049156 12.424062 32 H 2.755004 3.850923 4.315681 3.987155 4.823614 33 H 4.123104 4.469311 3.603014 5.447138 5.719567 34 H 2.910736 4.164714 4.700115 4.191952 5.160257 35 H 4.557894 3.809590 4.073062 5.580072 4.970280 36 H 3.372655 2.980543 5.339607 4.158624 3.833322 37 H 4.559698 4.612158 4.325547 5.527744 5.568753 38 H 3.982589 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846171 2.167109 8.856416 3.404110 1.084593 42 H 3.338924 4.593251 7.099270 3.973352 5.092381 43 H 7.563119 8.277380 2.219313 8.917088 9.545818 44 H 5.476801 4.611390 7.992619 5.951920 5.145306 45 H 9.243343 9.483317 2.740967 10.615399 10.832420 46 H 7.267117 6.483125 2.664670 8.519207 7.846963 47 H 11.230664 11.092505 4.655797 12.597286 12.474847 48 H 9.689703 8.684225 4.627762 10.909240 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848523 2.536775 9.743063 0.000000 25 C 2.089060 7.647812 5.229289 7.992575 0.000000 26 C 8.946700 3.031409 11.056983 1.403410 9.163916 27 C 7.966086 3.767667 9.666358 1.403456 7.754515 28 C 9.991059 4.412899 12.145602 2.424965 9.996025 29 C 9.120111 4.950964 10.888662 2.425607 8.716547 30 C 10.072187 5.213361 12.072664 2.799706 9.795361 31 C 11.306191 6.618454 13.332007 4.228497 10.879439 32 H 4.796130 4.234465 4.852522 5.688891 5.923526 33 H 3.248884 3.772374 6.102532 4.616821 3.889311 34 H 2.646589 4.486130 5.144088 5.965884 4.132301 35 H 6.302702 4.869322 5.724853 4.861523 6.450920 36 H 5.962112 5.803429 4.326546 6.374319 6.414021 37 H 6.875391 4.699030 5.950023 5.372806 7.496380 38 H 3.673157 5.579491 5.078934 5.530396 3.132637 39 H 4.561115 7.204998 3.375561 7.307937 4.113679 40 H 4.628847 8.526021 2.163879 9.961501 5.923749 41 H 5.526691 9.388174 2.146381 9.745323 5.212947 42 H 1.080777 6.913456 4.802085 8.234482 3.148975 43 H 7.577628 1.081162 9.804317 2.946047 8.441351 44 H 3.134277 8.478478 5.777502 8.573195 1.081169 45 H 9.129526 2.740618 11.320887 2.164256 9.571430 46 H 7.305607 4.027156 8.744235 2.147713 6.984495 47 H 10.875704 5.078809 13.146370 3.409895 10.940100 48 H 9.419808 5.892398 11.023353 3.410798 8.786385 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510982 8.385685 33 H 5.721003 4.889289 6.811800 6.127529 6.989223 34 H 7.010728 6.408510 8.228726 7.720535 8.544568 35 H 6.183989 4.658784 7.121707 5.839197 6.976722 36 H 7.659747 6.338559 8.713617 7.572252 8.678376 37 H 6.511591 5.577191 7.608512 6.821555 7.746658 38 H 6.870212 5.151987 7.714890 6.226507 7.437793 39 H 8.702317 6.877810 9.572990 7.942250 9.238207 40 H 11.146310 10.185185 12.371095 11.508822 12.540442 41 H 11.132316 9.362303 12.046859 10.424753 11.728058 42 H 9.267902 8.513106 10.394515 9.725339 10.605160 43 H 2.929412 4.310481 4.261212 5.311828 5.293572 44 H 9.747147 8.184686 10.470874 9.027931 10.144038 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303236 3.305282 0.000000 34 H 9.906965 2.580050 1.778741 0.000000 35 H 8.216277 3.061735 4.281755 4.724171 0.000000 36 H 9.953332 2.502549 4.741062 4.523080 1.775829 37 H 9.052985 2.485091 4.904464 4.855809 1.774381 38 H 8.602013 4.033101 2.562089 3.473270 3.482403 39 H 10.377896 4.302695 4.507413 4.623822 3.485573 40 H 13.889918 4.520850 6.126350 4.664967 6.461751 41 H 12.858341 5.800983 6.571342 6.164232 5.526207 42 H 11.887177 4.723763 3.643597 2.545260 6.708982 43 H 6.627855 5.173382 4.588802 5.251775 5.931972 44 H 11.133540 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843949 5.938082 7.036790 6.643083 46 H 4.598774 5.559539 4.387279 5.894453 3.816329 47 H 2.672886 8.958309 7.709234 9.076288 8.137538 48 H 2.673323 8.039363 6.611559 8.245513 6.065102 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819332 0.000000 39 H 3.120408 4.662395 2.400289 0.000000 40 H 4.973866 6.189568 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196077 7.014362 4.497941 5.229185 4.223832 43 H 6.849706 5.676362 6.556605 8.259962 9.370432 44 H 7.089794 8.242459 3.651740 4.471453 6.714669 45 H 7.968659 6.712054 7.407858 9.222107 11.204177 46 H 5.511417 4.978046 4.227733 5.849169 9.409815 47 H 9.698673 8.516833 8.751705 10.635854 13.286645 48 H 7.819799 7.242015 6.308711 7.905745 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431050 7.577740 0.000000 44 H 5.418923 4.165960 9.274570 0.000000 45 H 11.589059 9.329956 2.284361 10.236995 0.000000 46 H 8.332394 7.915521 4.775629 7.386250 4.298247 47 H 13.104333 11.234546 4.719090 11.424049 2.460388 48 H 10.350171 10.114569 6.331466 8.977029 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213783149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670910040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1600 1398. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000915 -0.000001610 -0.000001172 2 9 0.000000639 -0.000000926 0.000000719 3 9 -0.000000620 0.000000913 0.000002149 4 8 -0.000000506 0.000000715 0.000000332 5 7 0.000000257 -0.000000379 0.000001665 6 7 0.000000274 -0.000000228 -0.000001045 7 7 0.000000093 0.000000306 0.000002382 8 7 0.000000415 0.000000024 0.000003430 9 7 -0.000000571 0.000000873 -0.000002736 10 6 0.000000029 0.000000053 0.000000607 11 6 0.000000109 -0.000000125 -0.000000538 12 6 0.000000419 -0.000000482 0.000000957 13 6 -0.000000105 0.000000311 0.000000877 14 6 -0.000000358 0.000000441 -0.000001099 15 6 0.000000336 -0.000000472 -0.000000949 16 6 0.000000228 -0.000000292 0.000001348 17 6 -0.000000747 0.000001064 0.000001105 18 6 0.000000390 -0.000000639 -0.000001576 19 6 -0.000000038 -0.000000015 0.000001414 20 6 -0.000000875 0.000001209 0.000001658 21 6 0.000000592 -0.000000843 0.000002683 22 6 0.000000985 -0.000001302 -0.000001702 23 6 -0.000000295 0.000000756 0.000001694 24 6 0.000000092 -0.000000412 -0.000001804 25 6 -0.000000269 -0.000000145 0.000003100 26 6 0.000000389 -0.000000792 -0.000002317 27 6 -0.000000370 0.000000383 -0.000001447 28 6 0.000000275 -0.000000501 -0.000002481 29 6 -0.000000560 0.000000709 -0.000001749 30 6 -0.000000206 0.000000283 -0.000002286 31 6 -0.000000470 0.000000566 -0.000002529 32 1 0.000000357 -0.000000602 -0.000000511 33 1 0.000000457 -0.000000681 0.000000753 34 1 0.000000732 -0.000001154 0.000000903 35 1 -0.000000641 0.000000932 -0.000001120 36 1 -0.000000557 0.000000758 -0.000000804 37 1 -0.000000257 0.000000314 -0.000001787 38 1 -0.000000422 0.000000732 0.000001087 39 1 -0.000000900 0.000001441 0.000001102 40 1 0.000000363 -0.000000449 0.000001616 41 1 -0.000001180 0.000001824 0.000001867 42 1 0.000000795 -0.000001218 0.000002637 43 1 0.000001243 -0.000001861 -0.000001845 44 1 -0.000000358 0.000000675 0.000003558 45 1 0.000000830 -0.000001373 -0.000002499 46 1 -0.000000487 0.000000737 -0.000001139 47 1 0.000000480 -0.000000815 -0.000002924 48 1 -0.000000902 0.000001297 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000173 RMS 0.000000049 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 6.82D-12 DEPred=-1.40D-11 R=-4.86D-01 Trust test=-4.86D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.12824031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003966 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -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 0.000254 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-1.890129D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626065 2 9 0 -3.561105 -1.002402 1.756601 3 9 0 -6.955656 -0.902760 -1.472360 4 8 0 -0.769955 0.268937 -1.209494 5 7 0 -2.130611 1.985610 0.760054 6 7 0 1.554260 -1.071638 0.258287 7 7 0 -1.849544 2.695010 -0.354494 8 7 0 -3.718466 3.485809 0.630251 9 7 0 8.607263 0.942474 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302045 12 6 0 -1.374059 0.792762 1.062278 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538975 -0.892604 15 6 0 0.487234 -1.411449 0.912907 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418638 -0.215444 -1.772592 18 6 0 2.653126 -0.967871 1.079331 19 6 0 -5.274816 -0.964050 0.165441 20 6 0 -4.753965 -0.374373 -2.131852 21 6 0 -3.251870 2.459119 1.323190 22 6 0 2.408396 -1.239992 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939741 -0.572673 0.493816 25 6 0 -2.830388 3.583199 -0.386479 26 6 0 5.137020 -0.648894 1.222016 27 6 0 3.977528 -0.103056 -0.828198 28 6 0 6.339014 -0.258832 0.653334 29 6 0 5.174319 0.288183 -1.408370 30 6 0 6.362757 0.213468 -0.667787 31 6 0 7.599851 0.615118 -1.259163 32 1 0 -1.534433 -2.011545 1.065256 33 1 0 -0.322349 1.061070 1.186843 34 1 0 -1.753681 0.384209 1.997439 35 1 0 -0.131603 -2.137480 -1.653278 36 1 0 -1.793625 -2.675199 -1.333730 37 1 0 -0.427018 -3.514983 -0.574555 38 1 0 -0.980843 1.219547 -1.284104 39 1 0 -2.686660 0.069156 -2.520301 40 1 0 -5.989027 -1.252760 0.927842 41 1 0 -5.091599 -0.214712 -3.150111 42 1 0 -3.676750 2.036327 2.222524 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896480 4.326355 -1.168961 45 1 0 5.135850 -1.027392 2.239255 46 1 0 3.050989 -0.047874 -1.389632 47 1 0 7.261730 -0.322034 1.221107 48 1 0 5.196950 0.653407 -2.430170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549462 4.266678 6.301180 0.000000 5 N 4.998517 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058349 4.814230 7 N 5.872968 4.588793 6.345546 2.789690 1.350727 8 N 7.093376 4.630061 5.844648 4.735678 2.188316 9 N 9.346143 12.809362 15.674217 9.416346 11.074368 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594295 2.913395 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291443 16 C 5.232139 1.354063 3.594606 3.737410 3.326685 17 C 6.231273 3.618674 3.615665 2.750859 3.594155 18 C 2.537152 6.251124 9.942034 4.299523 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139677 4.562305 21 C 5.881798 3.502227 5.730214 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618529 11.076303 5.078465 6.592789 25 C 7.018101 5.114145 6.190379 3.988367 2.087227 26 C 4.704354 8.721704 12.391808 6.453449 7.744189 27 C 4.966228 8.020037 10.981302 4.777276 6.647889 28 C 6.078595 9.989117 13.478926 7.367910 8.762616 29 C 6.285156 9.380314 12.188467 5.947631 7.806748 30 C 6.760330 10.287810 13.389303 7.153468 8.792981 31 C 8.185125 11.673823 14.635989 8.377109 10.031818 32 H 2.798064 2.367219 6.087574 3.310515 4.052879 33 H 3.247195 3.882278 7.411393 2.563251 2.075267 34 H 3.287764 2.290736 6.384069 3.356400 2.058563 35 H 4.398899 4.967611 6.937215 2.528889 5.178810 36 H 4.822856 3.933495 5.459608 3.119499 5.120610 37 H 3.893296 4.644336 7.088926 3.852117 5.911001 38 H 5.147897 4.565161 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330641 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040097 41 H 8.343929 5.199874 2.600570 4.761987 5.375711 42 H 5.775827 3.076415 5.748184 4.832378 2.128835 43 H 2.450050 6.819384 11.102008 6.076152 6.608585 44 H 7.960996 6.115251 6.626659 4.581091 3.128377 45 H 4.437414 8.710374 12.648958 6.960809 8.004228 46 H 4.891118 7.384422 10.043436 3.838285 5.967008 47 H 6.783149 10.857413 14.481922 8.412196 9.682658 48 H 7.108835 9.847552 12.289218 6.102608 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692827 12.806696 0.000000 10 C 3.188369 2.945577 4.382091 10.300602 0.000000 11 C 2.483039 4.439739 5.824273 10.023412 1.556622 12 C 3.563347 2.419065 3.596581 10.368385 1.549739 13 C 4.629670 3.311499 4.123617 11.727960 1.531760 14 C 3.005468 5.364706 6.864318 10.069072 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528675 16 C 5.499266 4.148117 4.289149 12.852684 2.570415 17 C 5.439417 3.597749 4.422988 12.081561 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830554 5.039002 4.737037 14.141380 3.860864 20 C 6.781788 4.584296 4.858238 13.431673 3.839634 21 C 6.057982 2.199269 1.323620 12.341960 3.506266 22 C 2.314645 6.420120 7.938147 7.768881 4.752061 23 C 7.359680 5.197161 4.985785 14.380968 4.327050 24 C 2.448461 6.701732 8.668219 5.391895 5.480408 25 C 6.427159 1.323615 1.353479 11.816345 4.038950 26 C 3.734120 7.904376 9.791097 4.832196 6.778505 27 C 2.826806 6.481384 8.615993 4.833160 5.522525 28 C 4.869352 8.763183 10.731997 3.509612 7.872062 29 C 4.210901 7.499208 9.667596 3.510463 6.815521 30 C 5.062683 8.584760 10.678210 2.592191 7.890974 31 C 6.457319 9.717790 11.828569 1.163398 9.206837 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988699 2.716212 4.209841 9.397870 2.164734 34 H 4.010812 3.298573 3.917844 11.028654 2.202753 35 H 2.762650 5.290663 7.049926 9.266146 2.817750 36 H 4.039092 5.459046 6.746871 11.019587 2.762498 37 H 3.254078 6.374639 7.829194 10.141303 3.496985 38 H 3.749033 1.948284 4.036741 9.602949 1.929583 39 H 5.196861 3.505224 4.760685 11.354464 2.707596 40 H 7.575110 5.862132 5.262893 14.999650 4.724600 41 H 7.517909 5.176184 5.465390 13.819753 4.711254 42 H 6.393837 3.227006 2.153618 12.953654 3.906309 43 H 3.358371 7.254967 8.677314 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004713 4.873284 45 H 4.093162 8.329438 10.067610 5.636276 7.080758 46 H 2.450291 5.710530 7.898883 5.654725 4.728198 47 H 5.836450 9.726274 11.636730 3.489862 8.858523 48 H 4.844870 7.624280 9.842424 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400163 5.990757 5.397270 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569850 3.465015 4.005101 6.469060 6.135269 26 C 6.153292 6.670685 8.285594 6.582110 4.722027 27 C 5.198005 5.745944 6.965653 5.365476 4.114060 28 C 7.343011 7.795164 9.378955 7.654600 5.969860 29 C 6.559492 7.017118 8.230594 6.632003 5.499621 30 C 7.520444 7.949027 9.357850 7.679200 6.297676 31 C 8.893682 9.271014 10.651387 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862890 4.219210 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883477 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966320 2.862694 3.708389 6.236797 5.562466 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447749 4.797359 7.182833 6.978975 45 H 6.339483 6.861279 8.568468 6.881836 4.849364 46 H 4.542869 5.128311 6.104215 4.615566 3.705922 47 H 8.284967 8.708895 10.371856 8.626556 6.868450 48 H 7.024478 7.442766 8.469446 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432161 4.094504 6.831742 4.141350 4.714051 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228709 9.083720 25 C 4.595906 4.086201 7.275285 5.192044 4.733799 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288505 10.054788 3.777563 11.645446 11.437866 29 C 9.363058 8.615405 3.758024 10.640930 9.976634 30 C 10.408466 9.852931 4.267242 11.726633 11.228115 31 C 11.747811 11.061670 5.696007 13.049150 12.424067 32 H 2.755000 3.850921 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910731 4.164709 4.700105 4.191946 5.160251 35 H 4.557900 3.809601 4.073064 5.580081 4.970292 36 H 3.372663 2.980548 5.339609 4.158634 3.833329 37 H 4.559700 4.612162 4.325552 5.527748 5.568759 38 H 3.982592 2.870655 4.855549 5.030654 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338942 4.593261 7.099256 3.973370 5.092392 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476812 4.611395 7.992607 5.951932 5.145314 45 H 9.243343 9.483324 2.740964 10.615398 10.832426 46 H 7.267097 6.483117 2.664670 8.519193 7.846961 47 H 11.230663 11.092514 4.655797 12.597286 12.474855 48 H 9.689685 8.684219 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848496 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229299 7.992549 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163921 27 C 7.966015 3.767662 9.666354 1.403456 7.754438 28 C 9.991046 4.412899 12.145604 2.424964 9.996016 29 C 9.120035 4.950959 10.888659 2.425607 8.716463 30 C 10.072139 5.213358 12.072664 2.799705 9.795312 31 C 11.306136 6.618451 13.332007 4.228497 10.879383 32 H 4.796139 4.234464 4.852518 5.688891 5.923529 33 H 3.248880 3.772377 6.102532 4.616797 3.889311 34 H 2.646589 4.486131 5.144081 5.965866 4.132300 35 H 6.302709 4.869319 5.724865 4.861530 6.450921 36 H 5.962124 5.803428 4.326555 6.374326 6.414025 37 H 6.875399 4.699026 5.950028 5.372820 7.496382 38 H 3.673157 5.579501 5.078937 5.530389 3.132635 39 H 4.561119 7.205006 3.375561 7.307944 4.113679 40 H 4.628863 8.526013 2.163880 9.961493 5.923761 41 H 5.526699 9.388179 2.146381 9.745330 5.212952 42 H 1.080777 6.913453 4.802099 8.234455 3.148975 43 H 7.577627 1.081162 9.804315 2.946044 8.441355 44 H 3.134276 8.478482 5.777513 8.573169 1.081169 45 H 9.129555 2.740622 11.320889 2.164255 9.571467 46 H 7.305508 4.027151 8.744228 2.147713 6.984383 47 H 10.875708 5.078810 13.146374 3.409895 10.940111 48 H 9.419706 5.892392 11.023349 3.410798 8.786268 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721007 4.889225 6.811793 6.127466 6.989186 34 H 7.010730 6.408464 8.228720 7.720488 8.544540 35 H 6.183978 4.658820 7.121703 5.839232 6.976737 36 H 7.659738 6.338588 8.713614 7.572282 8.678390 37 H 6.511578 5.577241 7.608510 6.821605 7.746683 38 H 6.870222 5.151949 7.714893 6.226468 7.437776 39 H 8.702327 6.877810 9.573000 7.942251 9.238214 40 H 11.146305 10.185172 12.371089 11.508809 12.540432 41 H 11.132325 9.362309 12.046869 10.424761 11.728067 42 H 9.267900 8.513040 10.394501 9.725267 10.605113 43 H 2.929415 4.310471 4.261211 5.311818 5.293565 44 H 9.747153 8.184607 10.470866 9.027843 10.143988 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303196 3.305283 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741061 4.523081 1.775829 37 H 9.053013 2.485091 4.904461 4.855809 1.774381 38 H 8.601992 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302693 4.507414 4.623817 3.485583 40 H 13.889909 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800980 6.571343 6.164226 5.526220 42 H 11.887124 4.723776 3.643593 2.545261 6.708992 43 H 6.627848 5.173382 4.588807 5.251778 5.931969 44 H 11.133480 6.856812 4.778917 5.183878 7.047004 45 H 4.583455 6.843939 5.938112 7.036813 6.643054 46 H 4.598775 5.559548 4.387184 5.894387 3.816392 47 H 2.672886 8.958305 7.709242 9.076294 8.137525 48 H 2.673323 8.039371 6.611477 8.245451 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662399 2.400290 0.000000 40 H 4.973877 6.189572 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196095 7.014375 4.497943 5.229191 4.223851 43 H 6.849705 5.676358 6.556615 8.259971 9.370424 44 H 7.089796 8.242460 3.651737 4.471453 6.714682 45 H 7.968633 6.712015 7.407883 9.222118 11.204173 46 H 5.511465 4.978125 4.227666 5.849164 9.409800 47 H 9.698662 8.516817 8.751718 10.635866 13.286641 48 H 7.819842 7.242085 6.308653 7.905743 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418930 4.165960 9.274575 0.000000 45 H 11.589065 9.329983 2.284375 10.237034 0.000000 46 H 8.332398 7.915431 4.775618 7.386133 4.298246 47 H 13.104344 11.234548 4.719093 11.424061 2.460390 48 H 10.350178 10.114474 6.331454 8.976904 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214590201 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671717563 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3188 617. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000999 -0.000001320 -0.000001128 2 9 0.000000682 -0.000000967 0.000000900 3 9 -0.000000492 0.000000918 0.000002172 4 8 -0.000000400 0.000000624 0.000000600 5 7 0.000000447 -0.000000385 0.000002200 6 7 -0.000000035 -0.000000088 -0.000001236 7 7 -0.000000383 0.000000009 0.000002078 8 7 0.000000054 -0.000000710 0.000003287 9 7 -0.000000689 0.000000802 -0.000002694 10 6 -0.000000076 0.000000093 0.000000338 11 6 0.000000083 -0.000000237 -0.000000542 12 6 0.000000409 -0.000000670 0.000001043 13 6 -0.000000225 0.000000265 0.000000949 14 6 -0.000000374 0.000000556 -0.000001107 15 6 0.000000393 -0.000000659 -0.000001007 16 6 0.000000127 -0.000000160 0.000000834 17 6 -0.000000601 0.000001003 0.000001280 18 6 0.000000364 -0.000000652 -0.000001527 19 6 0.000000143 -0.000000044 0.000001541 20 6 -0.000000733 0.000001295 0.000001596 21 6 0.000000566 -0.000000596 0.000002649 22 6 0.000000874 -0.000001550 -0.000001518 23 6 -0.000000582 0.000000675 0.000001809 24 6 0.000000253 -0.000000282 -0.000001759 25 6 0.000000279 0.000000728 0.000003202 26 6 0.000000518 -0.000000769 -0.000002262 27 6 -0.000000246 0.000000394 -0.000001618 28 6 0.000000239 -0.000000448 -0.000002558 29 6 -0.000000500 0.000000687 -0.000001804 30 6 -0.000000257 0.000000261 -0.000002262 31 6 -0.000000452 0.000000596 -0.000002492 32 1 0.000000408 -0.000000579 -0.000000525 33 1 0.000000496 -0.000000680 0.000000736 34 1 0.000000819 -0.000001077 0.000000913 35 1 -0.000000655 0.000000903 -0.000001127 36 1 -0.000000517 0.000000765 -0.000000788 37 1 -0.000000260 0.000000314 -0.000001781 38 1 -0.000000488 0.000000715 0.000001082 39 1 -0.000000982 0.000001439 0.000001069 40 1 0.000000327 -0.000000446 0.000001577 41 1 -0.000001195 0.000001835 0.000001808 42 1 0.000000969 -0.000001195 0.000002501 43 1 0.000001199 -0.000001909 -0.000001813 44 1 -0.000000395 0.000000706 0.000003540 45 1 0.000000866 -0.000001327 -0.000002509 46 1 -0.000000537 0.000000710 -0.000001174 47 1 0.000000463 -0.000000805 -0.000002895 48 1 -0.000000904 0.000001259 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003540 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000049 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= -5.91D-12 DEPred=-1.89D-11 R= 3.13D-01 Trust test= 3.13D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-5.07119126D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 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0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? 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=-1.680463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641732 2.626067 2 9 0 -3.561112 -1.002411 1.756592 3 9 0 -6.955646 -0.902764 -1.472386 4 8 0 -0.769951 0.268959 -1.209477 5 7 0 -2.130627 1.985609 0.760079 6 7 0 1.554264 -1.071632 0.258286 7 7 0 -1.849562 2.695021 -0.354462 8 7 0 -3.718501 3.485787 0.630275 9 7 0 8.607276 0.942424 -1.740282 10 6 0 -1.496286 -0.218677 -0.105499 11 6 0 -0.874462 -1.586272 0.302044 12 6 0 -1.374068 0.792763 1.062294 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802683 -2.538957 -0.892611 15 6 0 0.487237 -1.411438 0.912906 16 6 0 -3.933904 -0.794987 0.471490 17 6 0 -3.418630 -0.215430 -1.772594 18 6 0 2.653129 -0.967862 1.079330 19 6 0 -5.274814 -0.964057 0.165423 20 6 0 -4.753954 -0.374362 -2.131862 21 6 0 -3.251897 2.459098 1.323209 22 6 0 2.408397 -1.239976 2.402976 23 6 0 -5.662016 -0.746225 -1.150364 24 6 0 3.939746 -0.572672 0.493813 25 6 0 -2.830413 3.583202 -0.386444 26 6 0 5.137018 -0.648848 1.222028 27 6 0 3.977542 -0.103111 -0.828221 28 6 0 6.339014 -0.258798 0.653341 29 6 0 5.174335 0.288115 -1.408398 30 6 0 6.362766 0.213444 -0.667800 31 6 0 7.599862 0.615080 -1.259181 32 1 0 -1.534428 -2.011543 1.065252 33 1 0 -0.322360 1.061077 1.186863 34 1 0 -1.753689 0.384200 1.997453 35 1 0 -0.131599 -2.137454 -1.653283 36 1 0 -1.793618 -2.675183 -1.333738 37 1 0 -0.427007 -3.514966 -0.574570 38 1 0 -0.980846 1.219568 -1.284083 39 1 0 -2.686649 0.069178 -2.520298 40 1 0 -5.989029 -1.252775 0.927819 41 1 0 -5.091583 -0.214696 -3.150123 42 1 0 -3.676780 2.036292 2.222536 43 1 0 3.091390 -1.215982 3.240745 44 1 0 -2.896508 4.326364 -1.168919 45 1 0 5.135844 -1.027298 2.239284 46 1 0 3.051008 -0.047964 -1.389667 47 1 0 7.261725 -0.321965 1.221127 48 1 0 5.196972 0.653294 -2.430214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998499 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058348 4.814244 7 N 5.872950 4.588786 6.345542 2.789693 1.350728 8 N 7.093359 4.630042 5.844627 4.735675 2.188317 9 N 9.346144 12.809379 15.674215 9.416353 11.074412 10 C 3.816984 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594278 2.913393 6.360301 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952537 4.121673 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231267 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251134 9.942034 4.299517 5.631095 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139678 4.562306 21 C 5.881781 3.502211 5.730202 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042678 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618541 11.076302 5.078464 6.592809 25 C 7.018084 5.114134 6.190371 3.988369 2.087228 26 C 4.704354 8.721711 12.391806 6.453440 7.744187 27 C 4.966230 8.020057 10.981302 4.777289 6.647945 28 C 6.078596 9.989125 13.478924 7.367904 8.762624 29 C 6.285158 9.380333 12.188466 5.947645 7.806808 30 C 6.760332 10.287825 13.389301 7.153472 8.793016 31 C 8.185127 11.673839 14.635987 8.377114 10.031858 32 H 2.798066 2.367223 6.087577 3.310515 4.052876 33 H 3.247176 3.882279 7.411394 2.563247 2.075267 34 H 3.287747 2.290739 6.384075 3.356400 2.058564 35 H 4.398906 4.967609 6.937204 2.528890 5.178811 36 H 4.822862 3.933490 5.459599 3.119505 5.120608 37 H 3.893310 4.644337 7.088921 3.852117 5.911001 38 H 5.147882 4.565158 6.343341 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343925 5.199874 2.600570 4.761988 5.375713 42 H 5.775811 3.076394 5.748170 4.832373 2.128834 43 H 2.450048 6.819392 11.102011 6.076141 6.608581 44 H 7.960979 6.115240 6.626649 4.581094 3.128378 45 H 4.437414 8.710376 12.648957 6.960794 8.004202 46 H 4.891120 7.384446 10.043438 3.838312 5.967090 47 H 6.783149 10.857419 14.481919 8.412185 9.682652 48 H 7.108837 9.847575 12.289218 6.102629 8.102267 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692874 12.806757 0.000000 10 C 3.188373 2.945577 4.382084 10.300613 0.000000 11 C 2.483039 4.439740 5.824267 10.023410 1.556622 12 C 3.563359 2.419066 3.596580 10.368417 1.549739 13 C 4.629672 3.311497 4.123603 11.727966 1.531760 14 C 3.005462 5.364708 6.864308 10.069055 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148112 4.289130 12.852693 2.570415 17 C 5.439414 3.597750 4.422976 12.081559 2.544528 18 C 1.375641 5.978854 7.786804 6.859393 4.379811 19 C 6.830557 5.038997 4.737015 14.141386 3.860864 20 C 6.781785 4.584295 4.858222 13.431668 3.839633 21 C 6.057995 2.199269 1.323619 12.342012 3.506260 22 C 2.314644 6.420115 7.938148 7.768883 4.752057 23 C 7.359679 5.197158 4.985765 14.380968 4.327049 24 C 2.448461 6.701752 8.668245 5.391895 5.480413 25 C 6.427173 1.323615 1.353480 11.816400 4.038949 26 C 3.734123 7.904371 9.791098 4.832195 6.778503 27 C 2.826802 6.481445 8.616060 4.833159 5.522543 28 C 4.869353 8.763189 10.732011 3.509612 7.872063 29 C 4.210898 7.499273 9.667669 3.510463 6.815538 30 C 5.062682 8.584797 10.678258 2.592191 7.890983 31 C 6.457318 9.717833 11.828624 1.163398 9.206847 32 H 3.327859 4.926118 5.931275 10.929369 2.141607 33 H 2.988716 2.716211 4.209844 9.397907 2.164734 34 H 4.010823 3.298573 3.917844 11.028683 2.202754 35 H 2.762645 5.290667 7.049919 9.266129 2.817749 36 H 4.039088 5.459048 6.746857 11.019571 2.762499 37 H 3.254068 6.374641 7.829184 10.141275 3.496985 38 H 3.749038 1.948288 4.036740 9.602969 1.929582 39 H 5.196857 3.505227 4.760678 11.354458 2.707597 40 H 7.575114 5.862127 5.262870 14.999659 4.724600 41 H 7.517904 5.176184 5.465376 13.819744 4.711254 42 H 6.393848 3.227006 2.153619 12.953706 3.906301 43 H 3.358371 7.254961 8.677316 7.739144 5.765305 44 H 7.140354 2.102550 2.149266 12.004772 4.873283 45 H 4.093169 8.329410 10.067585 5.636275 7.080750 46 H 2.450284 5.710621 7.898975 5.654725 4.728225 47 H 5.836453 9.726265 11.636729 3.489861 8.858519 48 H 4.844866 7.624371 9.842524 3.491386 7.138931 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400153 5.990748 5.397270 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515814 6.979310 5.317808 3.577567 25 C 5.569849 3.465016 4.005096 6.469059 6.135271 26 C 6.153295 6.670683 8.285593 6.582117 4.722030 27 C 5.198001 5.745988 6.965663 5.365449 4.114058 28 C 7.343013 7.795169 9.378954 7.654602 5.969861 29 C 6.559488 7.017163 8.230604 6.631976 5.499620 30 C 7.520443 7.949053 9.357855 7.679187 6.297676 31 C 8.893680 9.271043 10.651393 8.982487 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862895 4.219210 3.069578 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728837 39 H 3.740341 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049769 3.426916 5.645035 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966311 2.862692 3.708377 6.236784 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797354 7.182833 6.978976 45 H 6.339490 6.861259 8.568463 6.881859 4.849369 46 H 4.542862 5.128375 6.104230 4.615522 3.705918 47 H 8.284971 8.708891 10.371852 8.626565 6.868452 48 H 7.024472 7.442824 8.469460 6.967822 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432146 4.094496 6.831754 4.141334 4.714041 22 C 6.644806 7.241500 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387876 24 C 7.876820 7.707783 1.467784 9.228713 9.083717 25 C 4.595897 4.086198 7.275295 5.192034 4.733794 26 C 9.103093 9.074951 2.508354 10.470054 10.447739 27 C 8.047293 7.457065 2.478027 9.345302 8.832445 28 C 10.288509 10.054783 3.777564 11.645448 11.437860 29 C 9.363071 8.615407 3.758024 10.640938 9.976632 30 C 10.408474 9.852929 4.267242 11.726639 11.228110 31 C 11.747820 11.061668 5.696008 13.049156 12.424063 32 H 2.755004 3.850923 4.315681 3.987155 4.823613 33 H 4.123104 4.469311 3.603011 5.447138 5.719567 34 H 2.910736 4.164713 4.700113 4.191951 5.160257 35 H 4.557895 3.809591 4.073062 5.580073 4.970281 36 H 3.372657 2.980544 5.339607 4.158626 3.833323 37 H 4.559699 4.612158 4.325547 5.527745 5.568754 38 H 3.982589 2.870654 4.855548 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846171 2.167109 8.856416 3.404110 1.084593 42 H 3.338924 4.593251 7.099268 3.973351 5.092381 43 H 7.563119 8.277381 2.219313 8.917087 9.545819 44 H 5.476803 4.611392 7.992617 5.951922 5.145308 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267114 6.483123 2.664670 8.519205 7.846962 47 H 11.230664 11.092506 4.655797 12.597286 12.474848 48 H 9.689701 8.684224 4.627762 10.909238 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848520 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229291 7.992571 0.000000 26 C 8.946702 3.031409 11.056983 1.403410 9.163918 27 C 7.966076 3.767666 9.666357 1.403456 7.754504 28 C 9.991059 4.412899 12.145603 2.424965 9.996025 29 C 9.120100 4.950963 10.888661 2.425607 8.716535 30 C 10.072181 5.213361 12.072664 2.799705 9.795355 31 C 11.306185 6.618453 13.332007 4.228497 10.879432 32 H 4.796131 4.234465 4.852521 5.688890 5.923526 33 H 3.248883 3.772374 6.102532 4.616817 3.889311 34 H 2.646589 4.486130 5.144087 5.965881 4.132301 35 H 6.302703 4.869321 5.724855 4.861524 6.450921 36 H 5.962113 5.803429 4.326547 6.374320 6.414023 37 H 6.875391 4.699029 5.950024 5.372808 7.496381 38 H 3.673157 5.579492 5.078935 5.530395 3.132638 39 H 4.561115 7.204999 3.375561 7.307938 4.113680 40 H 4.628847 8.526020 2.163879 9.961500 5.923750 41 H 5.526691 9.388174 2.146381 9.745323 5.212949 42 H 1.080777 6.913456 4.802085 8.234479 3.148975 43 H 7.577628 1.081162 9.804317 2.946047 8.441352 44 H 3.134277 8.478479 5.777504 8.573191 1.081169 45 H 9.129532 2.740618 11.320887 2.164256 9.571437 46 H 7.305592 4.027155 8.744234 2.147713 6.984478 47 H 10.875707 5.078809 13.146370 3.409895 10.940104 48 H 9.419793 5.892397 11.023352 3.410798 8.786368 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132632 8.076687 7.510983 8.385685 33 H 5.721004 4.889279 6.811800 6.127520 6.989218 34 H 7.010729 6.408503 8.228725 7.720528 8.544564 35 H 6.183987 4.658790 7.121706 5.839203 6.976724 36 H 7.659745 6.338564 8.713616 7.572257 8.678378 37 H 6.511588 5.577199 7.608511 6.821563 7.746661 38 H 6.870214 5.151981 7.714890 6.226501 7.437791 39 H 8.702318 6.877809 9.572991 7.942249 9.238208 40 H 11.146310 10.185183 12.371094 11.508820 12.540441 41 H 11.132317 9.362303 12.046860 10.424754 11.728059 42 H 9.267903 8.513096 10.394515 9.725329 10.605154 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747149 8.184674 10.470874 9.027918 10.144032 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303231 3.305282 0.000000 34 H 9.906961 2.580050 1.778741 0.000000 35 H 8.216280 3.061735 4.281755 4.724171 0.000000 36 H 9.953334 2.502549 4.741062 4.523080 1.775829 37 H 9.052988 2.485091 4.904464 4.855809 1.774381 38 H 8.602010 4.033101 2.562089 3.473270 3.482402 39 H 10.377897 4.302695 4.507413 4.623822 3.485573 40 H 13.889917 4.520850 6.126349 4.664967 6.461752 41 H 12.858343 5.800983 6.571342 6.164231 5.526208 42 H 11.887171 4.723763 3.643597 2.545260 6.708982 43 H 6.627853 5.173382 4.588803 5.251776 5.931972 44 H 11.133533 6.856810 4.778917 5.183879 7.047005 45 H 4.583454 6.843947 5.938088 7.036794 6.643078 46 H 4.598774 5.559541 4.387264 5.894443 3.816340 47 H 2.672886 8.958308 7.709236 9.076290 8.137535 48 H 2.673323 8.039365 6.611547 8.245503 6.065110 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120408 4.662395 2.400290 0.000000 40 H 4.973868 6.189569 6.007236 4.954067 0.000000 41 H 4.497758 6.267657 4.736811 2.502193 4.302630 42 H 6.196078 7.014363 4.497941 5.229185 4.223831 43 H 6.849706 5.676361 6.556606 8.259963 9.370432 44 H 7.089795 8.242460 3.651740 4.471454 6.714670 45 H 7.968654 6.712046 7.407862 9.222108 11.204176 46 H 5.511425 4.978059 4.227722 5.849167 9.409813 47 H 9.698671 8.516829 8.751708 10.635855 13.286645 48 H 7.819806 7.242026 6.308702 7.905744 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431051 7.577741 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589059 9.329962 2.284363 10.237003 0.000000 46 H 8.332394 7.915507 4.775627 7.386232 4.298247 47 H 13.104334 11.234549 4.719091 11.424053 2.460389 48 H 10.350171 10.114555 6.331464 8.977011 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214983243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672110090 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2792. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3419 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001020 -0.000001833 -0.000001282 2 9 0.000000646 -0.000000933 0.000000728 3 9 -0.000000617 0.000000913 0.000002150 4 8 -0.000000487 0.000000742 0.000000357 5 7 0.000000238 -0.000000472 0.000001666 6 7 0.000000218 -0.000000351 -0.000001120 7 7 0.000000300 0.000000558 0.000002528 8 7 0.000000674 0.000000219 0.000003623 9 7 -0.000000571 0.000000876 -0.000002735 10 6 0.000000013 0.000000037 0.000000578 11 6 0.000000109 -0.000000093 -0.000000508 12 6 0.000000418 -0.000000511 0.000000946 13 6 -0.000000129 0.000000312 0.000000899 14 6 -0.000000347 0.000000449 -0.000001081 15 6 0.000000216 -0.000000289 -0.000000879 16 6 0.000000216 -0.000000281 0.000001285 17 6 -0.000000732 0.000001055 0.000001131 18 6 0.000000475 -0.000000729 -0.000001522 19 6 0.000000003 -0.000000016 0.000001451 20 6 -0.000000862 0.000001214 0.000001645 21 6 0.000000444 -0.000000865 0.000002589 22 6 0.000000913 -0.000001124 -0.000001613 23 6 -0.000000327 0.000000750 0.000001685 24 6 0.000000137 -0.000000430 -0.000001824 25 6 -0.000000600 -0.000000419 0.000002848 26 6 0.000000413 -0.000000781 -0.000002310 27 6 -0.000000359 0.000000389 -0.000001467 28 6 0.000000279 -0.000000506 -0.000002485 29 6 -0.000000548 0.000000722 -0.000001753 30 6 -0.000000221 0.000000272 -0.000002278 31 6 -0.000000474 0.000000564 -0.000002525 32 1 0.000000369 -0.000000606 -0.000000529 33 1 0.000000456 -0.000000673 0.000000750 34 1 0.000000736 -0.000001138 0.000000900 35 1 -0.000000641 0.000000927 -0.000001126 36 1 -0.000000551 0.000000761 -0.000000800 37 1 -0.000000260 0.000000316 -0.000001790 38 1 -0.000000434 0.000000713 0.000001082 39 1 -0.000000910 0.000001441 0.000001099 40 1 0.000000355 -0.000000449 0.000001608 41 1 -0.000001183 0.000001824 0.000001865 42 1 0.000000806 -0.000001227 0.000002628 43 1 0.000001234 -0.000001840 -0.000001845 44 1 -0.000000337 0.000000662 0.000003585 45 1 0.000000828 -0.000001362 -0.000002497 46 1 -0.000000503 0.000000733 -0.000001145 47 1 0.000000473 -0.000000809 -0.000002931 48 1 -0.000000898 0.000001290 -0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003623 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000397 RMS 0.000000061 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= -1.09D-11 DEPred=-1.68D-11 R= 6.49D-01 Trust test= 6.49D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-9.61672315D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 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2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 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0.00001 0.91769 D67 -0.15297 0.00000 0.00000 0.00002 0.00002 -0.15295 D68 3.00139 -0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96457 0.00000 0.00000 0.00004 0.00004 -2.96453 D90 0.17928 0.00000 0.00000 0.00004 0.00004 0.17932 D91 0.19229 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94704 0.00000 0.00000 0.00005 0.00005 -2.94700 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 -0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.416777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641761 2.626064 2 9 0 -3.561105 -1.002401 1.756601 3 9 0 -6.955656 -0.902759 -1.472359 4 8 0 -0.769955 0.268937 -1.209494 5 7 0 -2.130609 1.985611 0.760054 6 7 0 1.554260 -1.071640 0.258287 7 7 0 -1.849543 2.695011 -0.354495 8 7 0 -3.718463 3.485810 0.630251 9 7 0 8.607262 0.942477 -1.740259 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586282 0.302045 12 6 0 -1.374058 0.792762 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802690 -2.538975 -0.892604 15 6 0 0.487234 -1.411450 0.912906 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418639 -0.215444 -1.772591 18 6 0 2.653126 -0.967873 1.079331 19 6 0 -5.274816 -0.964050 0.165442 20 6 0 -4.753966 -0.374373 -2.131851 21 6 0 -3.251868 2.459120 1.323190 22 6 0 2.408396 -1.239992 2.402975 23 6 0 -5.662024 -0.746225 -1.150345 24 6 0 3.939741 -0.572674 0.493816 25 6 0 -2.830388 3.583198 -0.386481 26 6 0 5.137020 -0.648894 1.222016 27 6 0 3.977528 -0.103056 -0.828197 28 6 0 6.339013 -0.258831 0.653334 29 6 0 5.174319 0.288184 -1.408369 30 6 0 6.362757 0.213469 -0.667786 31 6 0 7.599850 0.615120 -1.259162 32 1 0 -1.534433 -2.011545 1.065256 33 1 0 -0.322348 1.061070 1.186842 34 1 0 -1.753680 0.384209 1.997439 35 1 0 -0.131603 -2.137480 -1.653278 36 1 0 -1.793625 -2.675199 -1.333731 37 1 0 -0.427019 -3.514983 -0.574556 38 1 0 -0.980843 1.219546 -1.284105 39 1 0 -2.686661 0.069156 -2.520301 40 1 0 -5.989027 -1.252759 0.927844 41 1 0 -5.091600 -0.214712 -3.150111 42 1 0 -3.676748 2.036329 2.222525 43 1 0 3.091389 -1.215997 3.240744 44 1 0 -2.896480 4.326354 -1.168963 45 1 0 5.135850 -1.027392 2.239255 46 1 0 3.050988 -0.047875 -1.389632 47 1 0 7.261730 -0.322033 1.221108 48 1 0 5.196949 0.653408 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549464 4.266678 6.301180 0.000000 5 N 4.998521 3.459428 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058350 4.814230 7 N 5.872971 4.588793 6.345547 2.789690 1.350727 8 N 7.093380 4.630062 5.844650 4.735677 2.188316 9 N 9.346143 12.809361 15.674218 9.416346 11.074366 10 C 3.816995 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594298 2.913395 6.360299 2.408377 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952529 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984763 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326685 17 C 6.231274 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251124 9.942034 4.299523 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139677 4.562306 21 C 5.881801 3.502228 5.730215 4.167887 1.341102 22 C 1.712962 6.009092 10.139892 5.042690 5.805711 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618528 11.076303 5.078466 6.592788 25 C 7.018105 5.114144 6.190378 3.988366 2.087227 26 C 4.704354 8.721704 12.391808 6.453449 7.744189 27 C 4.966228 8.020037 10.981302 4.777276 6.647888 28 C 6.078595 9.989116 13.478926 7.367910 8.762615 29 C 6.285156 9.380313 12.188467 5.947631 7.806746 30 C 6.760330 10.287810 13.389303 7.153468 8.792979 31 C 8.185125 11.673822 14.635989 8.377109 10.031815 32 H 2.798064 2.367219 6.087573 3.310515 4.052879 33 H 3.247199 3.882278 7.411394 2.563251 2.075267 34 H 3.287767 2.290737 6.384069 3.356400 2.058564 35 H 4.398898 4.967611 6.937216 2.528889 5.178810 36 H 4.822855 3.933496 5.459608 3.119498 5.120609 37 H 3.893294 4.644335 7.088926 3.852117 5.911001 38 H 5.147900 4.565161 6.343344 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330641 3.839625 40 H 6.968554 2.577659 2.611100 5.841445 5.040097 41 H 8.343930 5.199874 2.600570 4.761987 5.375711 42 H 5.775830 3.076417 5.748186 4.832378 2.128835 43 H 2.450050 6.819382 11.102008 6.076152 6.608584 44 H 7.961000 6.115250 6.626657 4.581090 3.128377 45 H 4.437414 8.710373 12.648958 6.960810 8.004227 46 H 4.891118 7.384421 10.043436 3.838285 5.967007 47 H 6.783149 10.857412 14.481922 8.412196 9.682656 48 H 7.108835 9.847551 12.289218 6.102607 8.102185 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692824 12.806693 0.000000 10 C 3.188370 2.945577 4.382091 10.300601 0.000000 11 C 2.483039 4.439739 5.824273 10.023412 1.556622 12 C 3.563347 2.419065 3.596581 10.368384 1.549739 13 C 4.629670 3.311499 4.123618 11.727959 1.531760 14 C 3.005468 5.364706 6.864318 10.069072 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528675 16 C 5.499266 4.148118 4.289150 12.852683 2.570415 17 C 5.439417 3.597750 4.422989 12.081561 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379810 19 C 6.830554 5.039003 4.737039 14.141380 3.860864 20 C 6.781788 4.584297 4.858239 13.431673 3.839634 21 C 6.057983 2.199269 1.323620 12.341957 3.506266 22 C 2.314645 6.420119 7.938146 7.768881 4.752061 23 C 7.359680 5.197162 4.985787 14.380968 4.327050 24 C 2.448461 6.701731 8.668218 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816343 4.038949 26 C 3.734120 7.904375 9.791095 4.832196 6.778505 27 C 2.826806 6.481383 8.615992 4.833160 5.522525 28 C 4.869352 8.763182 10.731995 3.509612 7.872062 29 C 4.210901 7.499206 9.667593 3.510463 6.815521 30 C 5.062683 8.584758 10.678208 2.592191 7.890973 31 C 6.457319 9.717787 11.828566 1.163398 9.206836 32 H 3.327859 4.926119 5.931285 10.929371 2.141607 33 H 2.988699 2.716212 4.209841 9.397868 2.164734 34 H 4.010813 3.298573 3.917844 11.028653 2.202753 35 H 2.762649 5.290663 7.049927 9.266146 2.817750 36 H 4.039091 5.459046 6.746871 11.019587 2.762498 37 H 3.254078 6.374639 7.829194 10.141304 3.496985 38 H 3.749034 1.948284 4.036741 9.602948 1.929583 39 H 5.196862 3.505224 4.760685 11.354464 2.707596 40 H 7.575110 5.862133 5.262895 14.999650 4.724600 41 H 7.517909 5.176185 5.465392 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953651 3.906309 43 H 3.358371 7.254966 8.677313 7.739138 5.765308 44 H 7.140340 2.102550 2.149265 12.004711 4.873282 45 H 4.093163 8.329438 10.067609 5.636276 7.080758 46 H 2.450291 5.710528 7.898882 5.654725 4.728197 47 H 5.836450 9.726272 11.636728 3.489861 8.858522 48 H 4.844870 7.624278 9.842421 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400164 5.990757 5.397270 22 C 3.912929 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317815 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135269 26 C 6.153292 6.670684 8.285594 6.582110 4.722028 27 C 5.198005 5.745943 6.965653 5.365476 4.114060 28 C 7.343012 7.795163 9.378954 7.654601 5.969860 29 C 6.559492 7.017117 8.230594 6.632003 5.499621 30 C 7.520444 7.949026 9.357850 7.679200 6.297676 31 C 8.893682 9.271012 10.651387 8.982503 7.708059 32 H 1.094942 2.808891 2.635782 2.155654 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744124 1.088832 2.862890 4.219211 3.069577 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740342 3.883477 2.130571 3.605702 4.904357 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375248 7.004547 42 H 4.966320 2.862694 3.708390 6.236798 5.562466 43 H 4.949856 5.359202 7.150852 5.830839 3.498379 44 H 6.419631 4.447749 4.797358 7.182831 6.978975 45 H 6.339483 6.861279 8.568468 6.881837 4.849364 46 H 4.542869 5.128310 6.104214 4.615566 3.705922 47 H 8.284968 8.708894 10.371856 8.626556 6.868450 48 H 7.024478 7.442764 8.469445 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432161 4.094504 6.831742 4.141350 4.714051 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083721 25 C 4.595905 4.086199 7.275285 5.192042 4.733797 26 C 9.103090 9.074957 2.508353 10.470052 10.447745 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288505 10.054789 3.777563 11.645446 11.437867 29 C 9.363058 8.615406 3.758024 10.640929 9.976634 30 C 10.408465 9.852932 4.267242 11.726633 11.228115 31 C 11.747810 11.061670 5.696007 13.049149 12.424067 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910731 4.164709 4.700105 4.191946 5.160251 35 H 4.557901 3.809601 4.073064 5.580082 4.970293 36 H 3.372663 2.980547 5.339609 4.158634 3.833329 37 H 4.559700 4.612162 4.325553 5.527747 5.568758 38 H 3.982592 2.870655 4.855550 5.030654 4.182786 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338944 4.593262 7.099255 3.973371 5.092393 43 H 7.563114 8.277385 2.219312 8.917082 9.545821 44 H 5.476811 4.611393 7.992608 5.951931 5.145312 45 H 9.243343 9.483325 2.740965 10.615398 10.832426 46 H 7.267096 6.483118 2.664670 8.519193 7.846961 47 H 11.230663 11.092514 4.655797 12.597285 12.474855 48 H 9.689684 8.684220 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848495 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229297 7.992549 0.000000 26 C 8.946699 3.031411 11.056985 1.403410 9.163921 27 C 7.966014 3.767662 9.666354 1.403456 7.754437 28 C 9.991045 4.412899 12.145605 2.424964 9.996016 29 C 9.120033 4.950959 10.888659 2.425607 8.716461 30 C 10.072137 5.213358 12.072664 2.799705 9.795311 31 C 11.306134 6.618451 13.332007 4.228497 10.879381 32 H 4.796140 4.234464 4.852517 5.688891 5.923528 33 H 3.248881 3.772377 6.102532 4.616796 3.889311 34 H 2.646589 4.486131 5.144081 5.965866 4.132300 35 H 6.302709 4.869319 5.724866 4.861530 6.450920 36 H 5.962124 5.803428 4.326555 6.374326 6.414023 37 H 6.875399 4.699027 5.950028 5.372820 7.496381 38 H 3.673157 5.579501 5.078937 5.530389 3.132633 39 H 4.561119 7.205007 3.375561 7.307944 4.113677 40 H 4.628864 8.526013 2.163880 9.961493 5.923760 41 H 5.526699 9.388179 2.146381 9.745330 5.212950 42 H 1.080777 6.913452 4.802101 8.234454 3.148975 43 H 7.577626 1.081162 9.804315 2.946044 8.441355 44 H 3.134276 8.478482 5.777511 8.573168 1.081169 45 H 9.129554 2.740622 11.320889 2.164255 9.571467 46 H 7.305506 4.027150 8.744229 2.147713 6.984382 47 H 10.875706 5.078810 13.146374 3.409895 10.940110 48 H 9.419703 5.892392 11.023349 3.410798 8.786266 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385687 33 H 5.721006 4.889223 6.811792 6.127464 6.989184 34 H 7.010730 6.408463 8.228719 7.720487 8.544538 35 H 6.183978 4.658820 7.121704 5.839232 6.976738 36 H 7.659738 6.338588 8.713614 7.572282 8.678390 37 H 6.511579 5.577241 7.608511 6.821606 7.746684 38 H 6.870223 5.151949 7.714893 6.226467 7.437776 39 H 8.702328 6.877811 9.573000 7.942252 9.238214 40 H 11.146305 10.185172 12.371089 11.508809 12.540432 41 H 11.132325 9.362309 12.046870 10.424762 11.728068 42 H 9.267899 8.513038 10.394499 9.725265 10.605111 43 H 2.929415 4.310471 4.261211 5.311818 5.293565 44 H 9.747152 8.184606 10.470865 9.027841 10.143986 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303194 3.305283 0.000000 34 H 9.906932 2.580053 1.778741 0.000000 35 H 8.216295 3.061734 4.281750 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053015 2.485090 4.904461 4.855810 1.774381 38 H 8.601991 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302692 4.507414 4.623817 3.485583 40 H 13.889908 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800979 6.571343 6.164226 5.526221 42 H 11.887121 4.723777 3.643593 2.545261 6.708992 43 H 6.627848 5.173382 4.588807 5.251777 5.931969 44 H 11.133478 6.856812 4.778917 5.183878 7.047003 45 H 4.583455 6.843940 5.938112 7.036812 6.643054 46 H 4.598775 5.559547 4.387183 5.894386 3.816392 47 H 2.672886 8.958305 7.709240 9.076293 8.137525 48 H 2.673323 8.039371 6.611475 8.245449 6.065154 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120407 4.662398 2.400290 0.000000 40 H 4.973877 6.189571 6.007239 4.954067 0.000000 41 H 4.497763 6.267662 4.736813 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229191 4.223853 43 H 6.849705 5.676359 6.556615 8.259971 9.370423 44 H 7.089794 8.242458 3.651736 4.471451 6.714681 45 H 7.968634 6.712016 7.407883 9.222118 11.204173 46 H 5.511464 4.978125 4.227666 5.849165 9.409799 47 H 9.698662 8.516819 8.751718 10.635866 13.286641 48 H 7.819842 7.242086 6.308652 7.905744 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431055 7.577736 0.000000 44 H 5.418928 4.165960 9.274575 0.000000 45 H 11.589066 9.329982 2.284376 10.237034 0.000000 46 H 8.332399 7.915429 4.775617 7.386132 4.298246 47 H 13.104344 11.234546 4.719094 11.424061 2.460390 48 H 10.350179 10.114472 6.331454 8.976901 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213966416 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671093834 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2445 947. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000880 -0.000000936 -0.000001040 2 9 0.000000674 -0.000000964 0.000000899 3 9 -0.000000501 0.000000916 0.000002165 4 8 -0.000000400 0.000000575 0.000000590 5 7 0.000000489 -0.000000315 0.000002297 6 7 -0.000000057 0.000000105 -0.000001187 7 7 -0.000000691 -0.000000357 0.000001784 8 7 -0.000000275 -0.000001071 0.000002953 9 7 -0.000000727 0.000000790 -0.000002676 10 6 -0.000000075 0.000000106 0.000000365 11 6 0.000000117 -0.000000276 -0.000000566 12 6 0.000000448 -0.000000690 0.000001049 13 6 -0.000000206 0.000000271 0.000000936 14 6 -0.000000398 0.000000547 -0.000001114 15 6 0.000000511 -0.000000972 -0.000001058 16 6 0.000000144 -0.000000161 0.000000884 17 6 -0.000000595 0.000001010 0.000001260 18 6 0.000000322 -0.000000508 -0.000001513 19 6 0.000000102 -0.000000045 0.000001508 20 6 -0.000000753 0.000001296 0.000001588 21 6 0.000000740 -0.000000470 0.000002750 22 6 0.000000925 -0.000001864 -0.000001612 23 6 -0.000000542 0.000000679 0.000001839 24 6 0.000000221 -0.000000244 -0.000001752 25 6 0.000000703 0.000001236 0.000003633 26 6 0.000000521 -0.000000778 -0.000002274 27 6 -0.000000237 0.000000403 -0.000001621 28 6 0.000000220 -0.000000443 -0.000002564 29 6 -0.000000507 0.000000671 -0.000001805 30 6 -0.000000276 0.000000260 -0.000002248 31 6 -0.000000398 0.000000611 -0.000002521 32 1 0.000000403 -0.000000565 -0.000000509 33 1 0.000000502 -0.000000682 0.000000740 34 1 0.000000811 -0.000001084 0.000000918 35 1 -0.000000654 0.000000907 -0.000001127 36 1 -0.000000521 0.000000756 -0.000000799 37 1 -0.000000258 0.000000312 -0.000001786 38 1 -0.000000492 0.000000745 0.000001086 39 1 -0.000000979 0.000001443 0.000001064 40 1 0.000000336 -0.000000447 0.000001585 41 1 -0.000001189 0.000001836 0.000001808 42 1 0.000000966 -0.000001192 0.000002510 43 1 0.000001219 -0.000001944 -0.000001814 44 1 -0.000000419 0.000000705 0.000003517 45 1 0.000000866 -0.000001340 -0.000002496 46 1 -0.000000530 0.000000713 -0.000001178 47 1 0.000000468 -0.000000809 -0.000002885 48 1 -0.000000907 0.000001262 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003633 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000622 RMS 0.000000086 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 2.32D-11 DEPred=-2.42D-11 R=-9.60D-01 Trust test=-9.60D-01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-2.19715420D-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= 2.00982434D-03 Quartic linear search produced a step of -0.73652. Iteration 1 RMS(Cart)= 0.00003118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.723563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641746 2.626064 2 9 0 -3.561111 -1.002408 1.756595 3 9 0 -6.955648 -0.902762 -1.472380 4 8 0 -0.769953 0.268957 -1.209481 5 7 0 -2.130623 1.985610 0.760076 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849557 2.695020 -0.354466 8 7 0 -3.718494 3.485792 0.630272 9 7 0 8.607273 0.942437 -1.740276 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586273 0.302042 12 6 0 -1.374066 0.792763 1.062292 13 6 0 -2.971537 -0.418618 -0.465978 14 6 0 -0.802684 -2.538959 -0.892612 15 6 0 0.487237 -1.411442 0.912905 16 6 0 -3.933904 -0.794984 0.471492 17 6 0 -3.418632 -0.215432 -1.772593 18 6 0 2.653129 -0.967867 1.079330 19 6 0 -5.274815 -0.964054 0.165428 20 6 0 -4.753956 -0.374364 -2.131860 21 6 0 -3.251892 2.459102 1.323206 22 6 0 2.408398 -1.239985 2.402974 23 6 0 -5.662018 -0.746224 -1.150359 24 6 0 3.939746 -0.572674 0.493814 25 6 0 -2.830410 3.583200 -0.386451 26 6 0 5.137018 -0.648849 1.222029 27 6 0 3.977541 -0.103110 -0.828219 28 6 0 6.339013 -0.258796 0.653343 29 6 0 5.174333 0.288120 -1.408395 30 6 0 6.362765 0.213449 -0.667797 31 6 0 7.599860 0.615090 -1.259176 32 1 0 -1.534429 -2.011543 1.065251 33 1 0 -0.322357 1.061076 1.186859 34 1 0 -1.753686 0.384202 1.997450 35 1 0 -0.131601 -2.137456 -1.653285 36 1 0 -1.793620 -2.675184 -1.333739 37 1 0 -0.427009 -3.514968 -0.574570 38 1 0 -0.980846 1.219565 -1.284087 39 1 0 -2.686652 0.069174 -2.520299 40 1 0 -5.989029 -1.252770 0.927825 41 1 0 -5.091587 -0.214699 -3.150120 42 1 0 -3.676774 2.036298 2.222535 43 1 0 3.091391 -1.215995 3.240743 44 1 0 -2.896504 4.326361 -1.168927 45 1 0 5.135843 -1.027301 2.239285 46 1 0 3.051007 -0.047963 -1.389665 47 1 0 7.261724 -0.321962 1.221129 48 1 0 5.196970 0.653302 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998509 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058349 4.814241 7 N 5.872960 4.588787 6.345544 2.789692 1.350728 8 N 7.093369 4.630044 5.844631 4.735675 2.188317 9 N 9.346144 12.809375 15.674216 9.416352 11.074402 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594287 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121675 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942035 4.299520 5.631095 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881791 3.502212 5.730204 4.167885 1.341102 22 C 1.712961 6.009100 10.139894 5.042683 5.805712 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076302 5.078465 6.592806 25 C 7.018093 5.114134 6.190370 3.988367 2.087227 26 C 4.704354 8.721709 12.391807 6.453441 7.744183 27 C 4.966230 8.020054 10.981303 4.777289 6.647940 28 C 6.078595 9.989122 13.478924 7.367905 8.762618 29 C 6.285158 9.380330 12.188467 5.947644 7.806800 30 C 6.760332 10.287822 13.389302 7.153472 8.793009 31 C 8.185127 11.673835 14.635988 8.377114 10.031849 32 H 2.798065 2.367224 6.087576 3.310515 4.052877 33 H 3.247187 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384075 3.356400 2.058564 35 H 4.398903 4.967610 6.937206 2.528889 5.178810 36 H 4.822859 3.933493 5.459601 3.119503 5.120609 37 H 3.893303 4.644339 7.088921 3.852117 5.911001 38 H 5.147889 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775820 3.076396 5.748172 4.832374 2.128835 43 H 2.450049 6.819391 11.102011 6.076146 6.608586 44 H 7.960989 6.115240 6.626648 4.581091 3.128377 45 H 4.437414 8.710374 12.648957 6.960796 8.004200 46 H 4.891120 7.384444 10.043439 3.838312 5.967084 47 H 6.783149 10.857416 14.481919 8.412186 9.682646 48 H 7.108837 9.847572 12.289219 6.102628 8.102258 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692863 12.806744 0.000000 10 C 3.188373 2.945577 4.382085 10.300611 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311497 4.123605 11.727965 1.531760 14 C 3.005464 5.364707 6.864309 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148113 4.289132 12.852691 2.570415 17 C 5.439415 3.597751 4.422978 12.081560 2.544528 18 C 1.375641 5.978854 7.786804 6.859393 4.379812 19 C 6.830557 5.038998 4.737018 14.141385 3.860864 20 C 6.781786 4.584297 4.858225 13.431670 3.839634 21 C 6.057993 2.199269 1.323619 12.342001 3.506261 22 C 2.314644 6.420119 7.938152 7.768883 4.752060 23 C 7.359680 5.197159 4.985769 14.380968 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427170 1.323615 1.353480 11.816389 4.038948 26 C 3.734123 7.904368 9.791094 4.832196 6.778502 27 C 2.826802 6.481439 8.616053 4.833160 5.522541 28 C 4.869354 8.763184 10.732004 3.509612 7.872062 29 C 4.210898 7.499265 9.667660 3.510463 6.815536 30 C 5.062682 8.584789 10.678248 2.592191 7.890981 31 C 6.457318 9.717823 11.828613 1.163398 9.206845 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988712 2.716210 4.209844 9.397898 2.164734 34 H 4.010820 3.298573 3.917845 11.028676 2.202754 35 H 2.762647 5.290665 7.049919 9.266133 2.817749 36 H 4.039089 5.459048 6.746859 11.019575 2.762498 37 H 3.254070 6.374640 7.829186 10.141281 3.496985 38 H 3.749038 1.948287 4.036740 9.602965 1.929582 39 H 5.196858 3.505229 4.760680 11.354460 2.707596 40 H 7.575114 5.862128 5.262873 14.999657 4.724600 41 H 7.517905 5.176186 5.465380 13.819746 4.711254 42 H 6.393846 3.227006 2.153619 12.953695 3.906302 43 H 3.358371 7.254967 8.677321 7.739143 5.765307 44 H 7.140351 2.102550 2.149265 12.004760 4.873281 45 H 4.093169 8.329408 10.067582 5.636275 7.080750 46 H 2.450283 5.710615 7.898969 5.654725 4.728223 47 H 5.836453 9.726260 11.636722 3.489861 8.858518 48 H 4.844865 7.624361 9.842512 3.491386 7.138928 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524083 3.400154 5.990749 5.397271 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153295 6.670680 8.285592 6.582118 4.722030 27 C 5.198001 5.745983 6.965663 5.365451 4.114058 28 C 7.343014 7.795165 9.378954 7.654604 5.969862 29 C 6.559488 7.017156 8.230604 6.631979 5.499619 30 C 7.520443 7.949048 9.357854 7.679190 6.297676 31 C 8.893680 9.271036 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616073 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049769 3.426916 5.645037 6.478226 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966313 2.862693 3.708379 6.236787 5.562466 43 H 4.949855 5.359204 7.150853 5.830839 3.498378 44 H 6.419630 4.447749 4.797353 7.182830 6.978976 45 H 6.339490 6.861258 8.568463 6.881860 4.849370 46 H 4.542861 5.128370 6.104230 4.615524 3.705917 47 H 8.284971 8.708887 10.371852 8.626567 6.868453 48 H 7.024471 7.442817 8.469459 6.967825 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432147 4.094497 6.831754 4.141336 4.714043 22 C 6.644806 7.241502 1.373309 8.007154 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595896 4.086196 7.275295 5.192033 4.733793 26 C 9.103092 9.074952 2.508354 10.470053 10.447740 27 C 8.047292 7.457066 2.478026 9.345301 8.832446 28 C 10.288508 10.054784 3.777564 11.645447 11.437862 29 C 9.363070 8.615408 3.758024 10.640937 9.976634 30 C 10.408473 9.852930 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696008 13.049154 12.424064 32 H 2.755004 3.850921 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603011 5.447138 5.719568 34 H 2.910735 4.164713 4.700112 4.191951 5.160257 35 H 4.557896 3.809591 4.073063 5.580075 4.970282 36 H 3.372659 2.980543 5.339608 4.158628 3.833323 37 H 4.559700 4.612158 4.325547 5.527746 5.568753 38 H 3.982590 2.870654 4.855551 5.030652 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338926 4.593253 7.099267 3.973354 5.092383 43 H 7.563119 8.277383 2.219313 8.917087 9.545820 44 H 5.476802 4.611390 7.992618 5.951921 5.145307 45 H 9.243342 9.483319 2.740966 10.615398 10.832422 46 H 7.267113 6.483125 2.664670 8.519204 7.846964 47 H 11.230663 11.092508 4.655797 12.597285 12.474849 48 H 9.689699 8.684224 4.627762 10.909237 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711830 8.831851 0.000000 24 C 7.848516 2.536775 9.743063 0.000000 25 C 2.089060 7.647818 5.229290 7.992569 0.000000 26 C 8.946698 3.031409 11.056983 1.403410 9.163915 27 C 7.966070 3.767666 9.666358 1.403456 7.754498 28 C 9.991053 4.412899 12.145603 2.424965 9.996020 29 C 9.120092 4.950963 10.888662 2.425607 8.716526 30 C 10.072173 5.213360 12.072665 2.799706 9.795347 31 C 11.306175 6.618453 13.332007 4.228497 10.879423 32 H 4.796132 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772379 6.102532 4.616814 3.889311 34 H 2.646589 4.486131 5.144087 5.965878 4.132300 35 H 6.302703 4.869321 5.724856 4.861526 6.450918 36 H 5.962114 5.803428 4.326548 6.374322 6.414021 37 H 6.875392 4.699027 5.950024 5.372809 7.496379 38 H 3.673156 5.579497 5.078935 5.530396 3.132635 39 H 4.561116 7.205001 3.375561 7.307940 4.113679 40 H 4.628848 8.526019 2.163879 9.961499 5.923749 41 H 5.526693 9.388176 2.146381 9.745325 5.212948 42 H 1.080777 6.913459 4.802087 8.234475 3.148975 43 H 7.577633 1.081162 9.804317 2.946047 8.441358 44 H 3.134276 8.478483 5.777502 8.573189 1.081169 45 H 9.129529 2.740618 11.320887 2.164256 9.571436 46 H 7.305585 4.027155 8.744234 2.147713 6.984471 47 H 10.875700 5.078809 13.146371 3.409895 10.940099 48 H 9.419783 5.892397 11.023353 3.410798 8.786358 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.721001 4.889273 6.811795 6.127512 6.989211 34 H 7.010725 6.408498 8.228721 7.720522 8.544558 35 H 6.183989 4.658792 7.121709 5.839206 6.976727 36 H 7.659747 6.338566 8.713618 7.572259 8.678381 37 H 6.511590 5.577201 7.608514 6.821567 7.746665 38 H 6.870214 5.151979 7.714890 6.226498 7.437789 39 H 8.702320 6.877811 9.572993 7.942251 9.238210 40 H 11.146308 10.185182 12.371093 11.508819 12.540439 41 H 11.132319 9.362306 12.046862 10.424757 11.728061 42 H 9.267899 8.513090 10.394508 9.725321 10.605146 43 H 2.929411 4.310479 4.261211 5.311826 5.293570 44 H 9.747146 8.184668 10.470869 9.027910 10.144025 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303222 3.305283 0.000000 34 H 9.906954 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281753 4.724171 0.000000 36 H 9.953337 2.502549 4.741062 4.523081 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033102 2.562089 3.473270 3.482401 39 H 10.377898 4.302693 4.507413 4.623821 3.485573 40 H 13.889916 4.520849 6.126349 4.664966 6.461754 41 H 12.858345 5.800981 6.571343 6.164231 5.526208 42 H 11.887161 4.723766 3.643597 2.545261 6.708983 43 H 6.627853 5.173382 4.588809 5.251778 5.931971 44 H 11.133523 6.856810 4.778917 5.183879 7.047002 45 H 4.583454 6.843947 5.938086 7.036791 6.643079 46 H 4.598775 5.559540 4.387257 5.894437 3.816342 47 H 2.672886 8.958309 7.709232 9.076285 8.137538 48 H 2.673323 8.039364 6.611538 8.245496 6.065114 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662393 2.400290 0.000000 40 H 4.973871 6.189571 6.007237 4.954067 0.000000 41 H 4.497757 6.267656 4.736812 2.502194 4.302630 42 H 6.196081 7.014365 4.497941 5.229186 4.223833 43 H 6.849705 5.676358 6.556612 8.259966 9.370431 44 H 7.089792 8.242457 3.651738 4.471453 6.714669 45 H 7.968655 6.712048 7.407863 9.222110 11.204175 46 H 5.511427 4.978062 4.227719 5.849169 9.409812 47 H 9.698673 8.516833 8.751707 10.635857 13.286643 48 H 7.819809 7.242031 6.308697 7.905746 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431053 7.577745 0.000000 44 H 5.418924 4.165960 9.274578 0.000000 45 H 11.589061 9.329959 2.284362 10.237002 0.000000 46 H 8.332397 7.915502 4.775627 7.386225 4.298246 47 H 13.104336 11.234542 4.719090 11.424048 2.460389 48 H 10.350174 10.114546 6.331464 8.977000 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213374902 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670501940 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2055. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2055. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001004 -0.000001421 -0.000001206 2 9 0.000000643 -0.000000936 0.000000720 3 9 -0.000000639 0.000000907 0.000002137 4 8 -0.000000449 0.000000674 0.000000438 5 7 0.000000276 -0.000000473 0.000001914 6 7 0.000000135 -0.000000131 -0.000001211 7 7 -0.000000137 0.000000049 0.000002236 8 7 0.000000254 -0.000000368 0.000003258 9 7 -0.000000669 0.000000828 -0.000002693 10 6 -0.000000108 0.000000059 0.000000515 11 6 0.000000110 -0.000000134 -0.000000549 12 6 0.000000467 -0.000000553 0.000000977 13 6 -0.000000248 0.000000275 0.000000899 14 6 -0.000000376 0.000000466 -0.000001101 15 6 0.000000251 -0.000000646 -0.000000893 16 6 0.000000310 -0.000000210 0.000001123 17 6 -0.000000598 0.000001029 0.000001297 18 6 0.000000496 -0.000000658 -0.000001399 19 6 0.000000059 -0.000000035 0.000001510 20 6 -0.000000777 0.000001265 0.000001571 21 6 0.000000708 -0.000000665 0.000002673 22 6 0.000000886 -0.000001419 -0.000001637 23 6 -0.000000415 0.000000715 0.000001786 24 6 0.000000169 -0.000000331 -0.000001793 25 6 -0.000000087 0.000000410 0.000003267 26 6 0.000000415 -0.000000835 -0.000002339 27 6 -0.000000322 0.000000434 -0.000001450 28 6 0.000000223 -0.000000526 -0.000002379 29 6 -0.000000653 0.000000704 -0.000001855 30 6 -0.000000304 0.000000245 -0.000002228 31 6 -0.000000229 0.000000658 -0.000002631 32 1 0.000000382 -0.000000569 -0.000000520 33 1 0.000000487 -0.000000686 0.000000772 34 1 0.000000757 -0.000001110 0.000000877 35 1 -0.000000645 0.000000914 -0.000001124 36 1 -0.000000525 0.000000761 -0.000000799 37 1 -0.000000257 0.000000306 -0.000001789 38 1 -0.000000447 0.000000738 0.000001087 39 1 -0.000000955 0.000001442 0.000001081 40 1 0.000000337 -0.000000450 0.000001601 41 1 -0.000001199 0.000001831 0.000001824 42 1 0.000000872 -0.000001211 0.000002562 43 1 0.000001202 -0.000001875 -0.000001865 44 1 -0.000000369 0.000000683 0.000003545 45 1 0.000000859 -0.000001366 -0.000002517 46 1 -0.000000510 0.000000731 -0.000001176 47 1 0.000000500 -0.000000814 -0.000002919 48 1 -0.000000883 0.000001297 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000036 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -5.64D-11 DEPred=-2.72D-11 R= 2.07D+00 Trust test= 2.07D+00 RLast= 9.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-2.56545529D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.605785D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641753 2.626066 2 9 0 -3.561104 -1.002399 1.756602 3 9 0 -6.955657 -0.902761 -1.472358 4 8 0 -0.769955 0.268935 -1.209495 5 7 0 -2.130610 1.985611 0.760052 6 7 0 1.554259 -1.071637 0.258288 7 7 0 -1.849544 2.695009 -0.354498 8 7 0 -3.718465 3.485808 0.630246 9 7 0 8.607263 0.942476 -1.740259 10 6 0 -1.496285 -0.218688 -0.105508 11 6 0 -0.874466 -1.586282 0.302046 12 6 0 -1.374058 0.792762 1.062276 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802690 -2.538977 -0.892602 15 6 0 0.487234 -1.411448 0.912907 16 6 0 -3.933903 -0.794982 0.471500 17 6 0 -3.418639 -0.215446 -1.772592 18 6 0 2.653125 -0.967871 1.079332 19 6 0 -5.274816 -0.964049 0.165443 20 6 0 -4.753966 -0.374375 -2.131851 21 6 0 -3.251869 2.459119 1.323187 22 6 0 2.408396 -1.239992 2.402976 23 6 0 -5.662024 -0.746226 -1.150344 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830387 3.583199 -0.386482 26 6 0 5.137021 -0.648903 1.222013 27 6 0 3.977526 -0.103045 -0.828193 28 6 0 6.339015 -0.258841 0.653331 29 6 0 5.174317 0.288194 -1.408365 30 6 0 6.362757 0.213470 -0.667786 31 6 0 7.599851 0.615120 -1.259162 32 1 0 -1.534433 -2.011544 1.065258 33 1 0 -0.322347 1.061071 1.186840 34 1 0 -1.753680 0.384210 1.997438 35 1 0 -0.131604 -2.137482 -1.653276 36 1 0 -1.793625 -2.675202 -1.333728 37 1 0 -0.427018 -3.514984 -0.574552 38 1 0 -0.980843 1.219544 -1.284107 39 1 0 -2.686661 0.069153 -2.520302 40 1 0 -5.989027 -1.252758 0.927845 41 1 0 -5.091601 -0.214715 -3.150111 42 1 0 -3.676749 2.036328 2.222521 43 1 0 3.091390 -1.215997 3.240744 44 1 0 -2.896478 4.326355 -1.168965 45 1 0 5.135852 -1.027410 2.239249 46 1 0 3.050986 -0.047856 -1.389625 47 1 0 7.261733 -0.322051 1.221102 48 1 0 5.196947 0.653426 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998515 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330730 8.685754 3.058348 4.814228 7 N 5.872966 4.588792 6.345545 2.789690 1.350727 8 N 7.093374 4.630059 5.844646 4.735677 2.188316 9 N 9.346143 12.809361 15.674218 9.416346 11.074366 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594293 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121674 6.393146 2.825926 4.996651 15 C 1.749683 4.155500 7.832297 2.984762 4.291443 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231272 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251123 9.942034 4.299523 5.631084 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881795 3.502226 5.730214 4.167887 1.341102 22 C 1.712962 6.009092 10.139892 5.042690 5.805711 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618528 11.076303 5.078465 6.592787 25 C 7.018100 5.114144 6.190381 3.988368 2.087227 26 C 4.704354 8.721704 12.391809 6.453450 7.744193 27 C 4.966228 8.020035 10.981301 4.777273 6.647881 28 C 6.078595 9.989116 13.478927 7.367912 8.762619 29 C 6.285155 9.380311 12.188467 5.947629 7.806741 30 C 6.760330 10.287809 13.389303 7.153468 8.792979 31 C 8.185125 11.673822 14.635990 8.377109 10.031815 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247194 3.882278 7.411394 2.563251 2.075267 34 H 3.287762 2.290736 6.384069 3.356400 2.058563 35 H 4.398900 4.967611 6.937216 2.528888 5.178810 36 H 4.822856 3.933496 5.459609 3.119499 5.120610 37 H 3.893297 4.644336 7.088927 3.852117 5.911001 38 H 5.147896 4.565161 6.343344 0.976575 2.467267 39 H 6.424917 4.494972 4.501902 2.330641 3.839625 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775824 3.076413 5.748183 4.832377 2.128835 43 H 2.450050 6.819383 11.102008 6.076153 6.608586 44 H 7.960995 6.115250 6.626660 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960812 8.004235 46 H 4.891117 7.384418 10.043435 3.838280 5.966995 47 H 6.783150 10.857414 14.481923 8.412198 9.682663 48 H 7.108834 9.847548 12.289218 6.102604 8.102176 6 7 8 9 10 6 N 0.000000 7 N 5.113610 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692825 12.806694 0.000000 10 C 3.188368 2.945576 4.382090 10.300602 0.000000 11 C 2.483039 4.439738 5.824272 10.023413 1.556622 12 C 3.563344 2.419065 3.596581 10.368383 1.549738 13 C 4.629670 3.311498 4.123616 11.727960 1.531760 14 C 3.005469 5.364706 6.864317 10.069073 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528675 16 C 5.499265 4.148116 4.289147 12.852683 2.570415 17 C 5.439417 3.597749 4.422987 12.081562 2.544528 18 C 1.375640 5.978845 7.786790 6.859393 4.379809 19 C 6.830554 5.039001 4.737035 14.141380 3.860864 20 C 6.781788 4.584296 4.858236 13.431674 3.839634 21 C 6.057980 2.199269 1.323620 12.341957 3.506265 22 C 2.314645 6.420121 7.938148 7.768881 4.752062 23 C 7.359680 5.197160 4.985783 14.380968 4.327049 24 C 2.448461 6.701731 8.668218 5.391895 5.480408 25 C 6.427157 1.323615 1.353479 11.816343 4.038951 26 C 3.734119 7.904380 9.791101 4.832196 6.778506 27 C 2.826807 6.481376 8.615985 4.833160 5.522523 28 C 4.869351 8.763187 10.732001 3.509613 7.872063 29 C 4.210901 7.499201 9.667588 3.510464 6.815519 30 C 5.062683 8.584758 10.678208 2.592191 7.890973 31 C 6.457319 9.717788 11.828567 1.163398 9.206837 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988696 2.716212 4.209842 9.397867 2.164734 34 H 4.010810 3.298573 3.917844 11.028652 2.202753 35 H 2.762651 5.290663 7.049925 9.266148 2.817750 36 H 4.039092 5.459046 6.746870 11.019588 2.762498 37 H 3.254079 6.374639 7.829193 10.141304 3.496985 38 H 3.749031 1.948284 4.036741 9.602948 1.929583 39 H 5.196861 3.505224 4.760684 11.354465 2.707596 40 H 7.575109 5.862131 5.262891 14.999650 4.724600 41 H 7.517909 5.176184 5.465389 13.819755 4.711254 42 H 6.393834 3.227006 2.153618 12.953652 3.906308 43 H 3.358371 7.254968 8.677315 7.739137 5.765309 44 H 7.140339 2.102550 2.149265 12.004711 4.873284 45 H 4.093161 8.329447 10.067620 5.636277 7.080760 46 H 2.450293 5.710516 7.898869 5.654725 4.728194 47 H 5.836449 9.726280 11.636737 3.489862 8.858524 48 H 4.844871 7.624269 9.842411 3.491386 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485679 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217103 19 C 4.446224 4.371110 2.449747 4.857959 5.827528 20 C 4.737413 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400163 5.990756 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185896 6.520192 24 C 4.923491 5.515796 6.979307 5.317815 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135269 26 C 6.153291 6.670687 8.285595 6.582107 4.722027 27 C 5.198006 5.745937 6.965652 5.365480 4.114060 28 C 7.343011 7.795165 9.378955 7.654598 5.969860 29 C 6.559493 7.017112 8.230593 6.632007 5.499622 30 C 7.520444 7.949025 9.357850 7.679201 6.297676 31 C 8.893682 9.271012 10.651387 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009217 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130570 3.605703 4.904357 40 H 5.163487 5.049769 3.426916 5.645040 6.478222 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966319 2.862693 3.708388 6.236796 5.562464 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419632 4.447749 4.797360 7.182834 6.978975 45 H 6.339481 6.861284 8.568469 6.881831 4.849363 46 H 4.542871 5.128301 6.104212 4.615575 3.705923 47 H 8.284967 8.708898 10.371857 8.626553 6.868450 48 H 7.024479 7.442757 8.469444 6.967867 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432160 4.094503 6.831741 4.141349 4.714050 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083721 25 C 4.595907 4.086202 7.275284 5.192044 4.733800 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047278 7.457062 2.478026 9.345291 8.832446 28 C 10.288506 10.054789 3.777563 11.645446 11.437867 29 C 9.363057 8.615405 3.758024 10.640928 9.976634 30 C 10.408465 9.852932 4.267242 11.726633 11.228115 31 C 11.747810 11.061671 5.696008 13.049150 12.424068 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.602999 5.447137 5.719568 34 H 2.910731 4.164709 4.700103 4.191946 5.160251 35 H 4.557900 3.809601 4.073065 5.580082 4.970293 36 H 3.372664 2.980549 5.339609 4.158635 3.833330 37 H 4.559701 4.612163 4.325552 5.527748 5.568759 38 H 3.982592 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414480 41 H 3.846172 2.167109 8.856422 3.404110 1.084593 42 H 3.338941 4.593260 7.099254 3.973368 5.092391 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476812 4.611396 7.992607 5.951933 5.145316 45 H 9.243344 9.483326 2.740964 10.615399 10.832427 46 H 7.267094 6.483116 2.664671 8.519191 7.846960 47 H 11.230664 11.092515 4.655797 12.597286 12.474856 48 H 9.689682 8.684219 4.627762 10.909225 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711840 8.831850 0.000000 24 C 7.848494 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229300 7.992548 0.000000 26 C 8.946704 3.031411 11.056985 1.403410 9.163925 27 C 7.966007 3.767662 9.666354 1.403456 7.754430 28 C 9.991049 4.412899 12.145605 2.424964 9.996019 29 C 9.120027 4.950959 10.888658 2.425607 8.716455 30 C 10.072137 5.213358 12.072665 2.799705 9.795310 31 C 11.306134 6.618451 13.332007 4.228497 10.879380 32 H 4.796139 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616794 3.889310 34 H 2.646589 4.486131 5.144081 5.965864 4.132300 35 H 6.302708 4.869319 5.724865 4.861531 6.450922 36 H 5.962124 5.803427 4.326556 6.374326 6.414027 37 H 6.875399 4.699025 5.950029 5.372820 7.496383 38 H 3.673157 5.579502 5.078937 5.530388 3.132636 39 H 4.561119 7.205007 3.375561 7.307944 4.113681 40 H 4.628862 8.526012 2.163880 9.961492 5.923761 41 H 5.526698 9.388179 2.146381 9.745330 5.212954 42 H 1.080777 6.913453 4.802098 8.234453 3.148975 43 H 7.577627 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478483 5.777514 8.573167 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571476 46 H 7.305494 4.027150 8.744227 2.147713 6.984368 47 H 10.875713 5.078811 13.146375 3.409895 10.940118 48 H 9.419694 5.892391 11.023348 3.410798 8.786255 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132636 8.076685 7.510988 8.385686 33 H 5.721009 4.889216 6.811795 6.127458 6.989183 34 H 7.010732 6.408458 8.228720 7.720482 8.544537 35 H 6.183976 4.658825 7.121702 5.839237 6.976739 36 H 7.659736 6.338592 8.713613 7.572286 8.678391 37 H 6.511574 5.577246 7.608507 6.821610 7.746684 38 H 6.870225 5.151943 7.714895 6.226463 7.437775 39 H 8.702328 6.877810 9.573001 7.942251 9.238214 40 H 11.146305 10.185170 12.371089 11.508808 12.540432 41 H 11.132326 9.362309 12.046870 10.424762 11.728068 42 H 9.267903 8.513032 10.394503 9.725260 10.605111 43 H 2.929416 4.310470 4.261211 5.311817 5.293565 44 H 9.747157 8.184598 10.470870 9.027834 10.143986 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303193 3.305283 0.000000 34 H 9.906931 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281750 4.724170 0.000000 36 H 9.953350 2.502550 4.741061 4.523082 1.775829 37 H 9.053015 2.485091 4.904461 4.855809 1.774381 38 H 8.601991 4.033102 2.562090 3.473269 3.482402 39 H 10.377903 4.302693 4.507414 4.623817 3.485583 40 H 13.889908 4.520846 6.126348 4.664961 6.461759 41 H 12.858353 5.800980 6.571343 6.164226 5.526221 42 H 11.887121 4.723775 3.643594 2.545261 6.708991 43 H 6.627847 5.173381 4.588809 5.251778 5.931969 44 H 11.133478 6.856813 4.778917 5.183879 7.047005 45 H 4.583456 6.843938 5.938119 7.036817 6.643049 46 H 4.598775 5.559549 4.387171 5.894377 3.816402 47 H 2.672886 8.958304 7.709246 9.076297 8.137522 48 H 2.673323 8.039372 6.611466 8.245443 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497764 6.267664 4.736814 2.502194 4.302630 42 H 6.196094 7.014374 4.497943 5.229190 4.223849 43 H 6.849704 5.676356 6.556616 8.259972 9.370423 44 H 7.089798 8.242461 3.651738 4.471455 6.714683 45 H 7.968629 6.712006 7.407887 9.222119 11.204173 46 H 5.511472 4.978136 4.227656 5.849163 9.409797 47 H 9.698659 8.516812 8.751722 10.635867 13.286642 48 H 7.819848 7.242093 6.308646 7.905743 11.833670 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431056 7.577737 0.000000 44 H 5.418932 4.165960 9.274576 0.000000 45 H 11.589066 9.329990 2.284379 10.237043 0.000000 46 H 8.332398 7.915418 4.775616 7.386118 4.298246 47 H 13.104345 11.234553 4.719095 11.424069 2.460390 48 H 10.350179 10.114463 6.331453 8.976890 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216220245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673347484 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2445 947. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001007 -0.000001693 -0.000001119 2 9 0.000000700 -0.000000980 0.000000995 3 9 -0.000000383 0.000000933 0.000002204 4 8 -0.000000438 0.000000634 0.000000578 5 7 0.000000400 -0.000000364 0.000002040 6 7 0.000000004 -0.000000288 -0.000001181 7 7 -0.000000098 0.000000415 0.000002261 8 7 0.000000350 -0.000000357 0.000003634 9 7 -0.000000700 0.000000805 -0.000002688 10 6 0.000000071 0.000000110 0.000000285 11 6 0.000000082 -0.000000238 -0.000000521 12 6 0.000000389 -0.000000642 0.000001056 13 6 -0.000000090 0.000000282 0.000000984 14 6 -0.000000340 0.000000563 -0.000001088 15 6 0.000000497 -0.000000312 -0.000001031 16 6 -0.000000045 -0.000000214 0.000000879 17 6 -0.000000724 0.000001021 0.000001107 18 6 0.000000268 -0.000000741 -0.000001722 19 6 0.000000116 -0.000000028 0.000001481 20 6 -0.000000795 0.000001261 0.000001668 21 6 0.000000317 -0.000000724 0.000002617 22 6 0.000000848 -0.000001280 -0.000001474 23 6 -0.000000578 0.000000690 0.000001744 24 6 0.000000252 -0.000000335 -0.000001772 25 6 -0.000000010 0.000000158 0.000002815 26 6 0.000000511 -0.000000758 -0.000002250 27 6 -0.000000273 0.000000393 -0.000001633 28 6 0.000000278 -0.000000438 -0.000002600 29 6 -0.000000473 0.000000696 -0.000001762 30 6 -0.000000298 0.000000243 -0.000002252 31 6 -0.000000440 0.000000595 -0.000002494 32 1 0.000000379 -0.000000606 -0.000000526 33 1 0.000000479 -0.000000686 0.000000728 34 1 0.000000800 -0.000001090 0.000000952 35 1 -0.000000654 0.000000910 -0.000001121 36 1 -0.000000541 0.000000771 -0.000000792 37 1 -0.000000268 0.000000323 -0.000001777 38 1 -0.000000501 0.000000687 0.000001079 39 1 -0.000000951 0.000001446 0.000001071 40 1 0.000000339 -0.000000442 0.000001569 41 1 -0.000001175 0.000001832 0.000001842 42 1 0.000000946 -0.000001212 0.000002528 43 1 0.000001229 -0.000001881 -0.000001758 44 1 -0.000000376 0.000000705 0.000003561 45 1 0.000000853 -0.000001323 -0.000002492 46 1 -0.000000526 0.000000701 -0.000001148 47 1 0.000000462 -0.000000794 -0.000002903 48 1 -0.000000900 0.000001253 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000049 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= 4.91D-11 DEPred=-1.61D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-3.96548735D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00001 -0.00001 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 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3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.651618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641742 2.626065 2 9 0 -3.561112 -1.002408 1.756594 3 9 0 -6.955647 -0.902762 -1.472383 4 8 0 -0.769952 0.268957 -1.209479 5 7 0 -2.130624 1.985610 0.760077 6 7 0 1.554264 -1.071635 0.258285 7 7 0 -1.849558 2.695021 -0.354464 8 7 0 -3.718496 3.485791 0.630274 9 7 0 8.607274 0.942432 -1.740279 10 6 0 -1.496286 -0.218678 -0.105500 11 6 0 -0.874463 -1.586273 0.302043 12 6 0 -1.374066 0.792763 1.062293 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538959 -0.892612 15 6 0 0.487237 -1.411441 0.912906 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418630 -0.215432 -1.772594 18 6 0 2.653129 -0.967865 1.079330 19 6 0 -5.274815 -0.964055 0.165426 20 6 0 -4.753955 -0.374364 -2.131861 21 6 0 -3.251893 2.459100 1.323208 22 6 0 2.408397 -1.239979 2.402975 23 6 0 -5.662017 -0.746225 -1.150362 24 6 0 3.939745 -0.572673 0.493813 25 6 0 -2.830411 3.583200 -0.386449 26 6 0 5.137018 -0.648850 1.222028 27 6 0 3.977541 -0.103109 -0.828219 28 6 0 6.339013 -0.258798 0.653342 29 6 0 5.174333 0.288120 -1.408395 30 6 0 6.362765 0.213448 -0.667798 31 6 0 7.599860 0.615087 -1.259178 32 1 0 -1.534429 -2.011543 1.065252 33 1 0 -0.322357 1.061076 1.186860 34 1 0 -1.753686 0.384202 1.997452 35 1 0 -0.131599 -2.137457 -1.653283 36 1 0 -1.793619 -2.675183 -1.333739 37 1 0 -0.427010 -3.514968 -0.574569 38 1 0 -0.980846 1.219566 -1.284086 39 1 0 -2.686650 0.069174 -2.520299 40 1 0 -5.989029 -1.252771 0.927822 41 1 0 -5.091585 -0.214698 -3.150122 42 1 0 -3.676775 2.036296 2.222536 43 1 0 3.091389 -1.215985 3.240745 44 1 0 -2.896506 4.326362 -1.168925 45 1 0 5.135843 -1.027303 2.239283 46 1 0 3.051006 -0.047960 -1.389665 47 1 0 7.261725 -0.321966 1.221127 48 1 0 5.196970 0.653302 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998506 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058349 4.814243 7 N 5.872957 4.588787 6.345544 2.789693 1.350728 8 N 7.093366 4.630043 5.844631 4.735675 2.188316 9 N 9.346145 12.809376 15.674215 9.416352 11.074405 10 C 3.816988 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594284 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121674 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984758 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251133 9.942034 4.299518 5.631094 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881788 3.502211 5.730204 4.167885 1.341102 22 C 1.712961 6.009100 10.139893 5.042680 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618540 11.076302 5.078464 6.592806 25 C 7.018090 5.114133 6.190369 3.988367 2.087228 26 C 4.704354 8.721710 12.391806 6.453440 7.744184 27 C 4.966230 8.020055 10.981302 4.777288 6.647940 28 C 6.078596 9.989124 13.478924 7.367904 8.762620 29 C 6.285158 9.380331 12.188466 5.947643 7.806801 30 C 6.760332 10.287823 13.389301 7.153471 8.793011 31 C 8.185127 11.673837 14.635987 8.377113 10.031851 32 H 2.798066 2.367224 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563247 2.075267 34 H 3.287753 2.290739 6.384075 3.356400 2.058564 35 H 4.398903 4.967610 6.937205 2.528890 5.178811 36 H 4.822860 3.933492 5.459599 3.119503 5.120608 37 H 3.893305 4.644338 7.088920 3.852117 5.911001 38 H 5.147887 4.565158 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839630 40 H 6.968560 2.577660 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375714 42 H 5.775817 3.076395 5.748173 4.832374 2.128835 43 H 2.450048 6.819391 11.102010 6.076142 6.608581 44 H 7.960986 6.115239 6.626647 4.581092 3.128377 45 H 4.437414 8.710375 12.648957 6.960795 8.004201 46 H 4.891120 7.384444 10.043437 3.838310 5.967084 47 H 6.783149 10.857417 14.481919 8.412186 9.682649 48 H 7.108837 9.847573 12.289217 6.102627 8.102260 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692866 12.806748 0.000000 10 C 3.188373 2.945578 4.382085 10.300611 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368411 1.549739 13 C 4.629672 3.311498 4.123605 11.727965 1.531760 14 C 3.005462 5.364708 6.864309 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148113 4.289132 12.852692 2.570415 17 C 5.439414 3.597751 4.422979 12.081559 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830557 5.038998 4.737018 14.141385 3.860864 20 C 6.781785 4.584297 4.858226 13.431668 3.839634 21 C 6.057994 2.199269 1.323619 12.342004 3.506260 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359679 5.197159 4.985769 14.380967 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427172 1.323615 1.353480 11.816393 4.038948 26 C 3.734123 7.904369 9.791095 4.832196 6.778502 27 C 2.826802 6.481440 8.616054 4.833160 5.522541 28 C 4.869354 8.763186 10.732006 3.509612 7.872062 29 C 4.210898 7.499266 9.667661 3.510463 6.815536 30 C 5.062682 8.584791 10.678251 2.592191 7.890981 31 C 6.457319 9.717826 11.828616 1.163398 9.206845 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988714 2.716211 4.209844 9.397900 2.164734 34 H 4.010822 3.298573 3.917844 11.028678 2.202754 35 H 2.762645 5.290667 7.049920 9.266131 2.817749 36 H 4.039088 5.459048 6.746858 11.019573 2.762498 37 H 3.254069 6.374641 7.829185 10.141280 3.496985 38 H 3.749039 1.948288 4.036740 9.602966 1.929582 39 H 5.196857 3.505229 4.760680 11.354458 2.707596 40 H 7.575114 5.862127 5.262872 14.999658 4.724600 41 H 7.517904 5.176186 5.465380 13.819744 4.711254 42 H 6.393847 3.227006 2.153619 12.953698 3.906302 43 H 3.358371 7.254961 8.677314 7.739144 5.765305 44 H 7.140353 2.102550 2.149266 12.004764 4.873282 45 H 4.093169 8.329409 10.067584 5.636276 7.080750 46 H 2.450284 5.710615 7.898969 5.654725 4.728222 47 H 5.836453 9.726262 11.636725 3.489861 8.858519 48 H 4.844866 7.624362 9.842514 3.491386 7.138928 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397271 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515812 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153295 6.670681 8.285592 6.582117 4.722030 27 C 5.198001 5.745983 6.965662 5.365451 4.114058 28 C 7.343013 7.795166 9.378953 7.654603 5.969861 29 C 6.559488 7.017157 8.230603 6.631978 5.499619 30 C 7.520443 7.949049 9.357854 7.679189 6.297676 31 C 8.893680 9.271038 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619855 5.707833 3.426486 5.375240 7.004544 42 H 4.966312 2.862692 3.708379 6.236786 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797352 7.182831 6.978976 45 H 6.339490 6.861259 8.568463 6.881858 4.849369 46 H 4.542862 5.128370 6.104229 4.615524 3.705917 47 H 8.284971 8.708888 10.371852 8.626566 6.868453 48 H 7.024472 7.442818 8.469458 6.967825 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432146 4.094498 6.831753 4.141336 4.714044 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707783 1.467784 9.228713 9.083717 25 C 4.595896 4.086196 7.275294 5.192032 4.733792 26 C 9.103092 9.074951 2.508354 10.470054 10.447739 27 C 8.047292 7.457065 2.478027 9.345301 8.832445 28 C 10.288508 10.054783 3.777564 11.645448 11.437860 29 C 9.363070 8.615406 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726638 11.228110 31 C 11.747818 11.061668 5.696008 13.049155 12.424063 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603010 5.447138 5.719568 34 H 2.910736 4.164714 4.700112 4.191952 5.160257 35 H 4.557896 3.809591 4.073062 5.580075 4.970282 36 H 3.372658 2.980542 5.339607 4.158627 3.833322 37 H 4.559699 4.612157 4.325548 5.527745 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404109 1.084593 42 H 3.338926 4.593254 7.099266 3.973354 5.092384 43 H 7.563118 8.277381 2.219313 8.917086 9.545818 44 H 5.476801 4.611390 7.992617 5.951920 5.145307 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267112 6.483123 2.664670 8.519204 7.846962 47 H 11.230664 11.092507 4.655797 12.597286 12.474848 48 H 9.689699 8.684223 4.627762 10.909236 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848517 2.536775 9.743063 0.000000 25 C 2.089060 7.647814 5.229289 7.992569 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163917 27 C 7.966070 3.767666 9.666357 1.403456 7.754498 28 C 9.991055 4.412899 12.145602 2.424965 9.996022 29 C 9.120093 4.950963 10.888660 2.425607 8.716528 30 C 10.072175 5.213360 12.072664 2.799705 9.795350 31 C 11.306178 6.618453 13.332006 4.228498 10.879426 32 H 4.796132 4.234465 4.852520 5.688891 5.923525 33 H 3.248883 3.772374 6.102533 4.616814 3.889312 34 H 2.646589 4.486129 5.144088 5.965878 4.132300 35 H 6.302703 4.869321 5.724856 4.861525 6.450920 36 H 5.962113 5.803429 4.326547 6.374321 6.414020 37 H 6.875392 4.699030 5.950023 5.372810 7.496380 38 H 3.673157 5.579494 5.078934 5.530395 3.132636 39 H 4.561117 7.204999 3.375561 7.307938 4.113679 40 H 4.628848 8.526020 2.163879 9.961499 5.923748 41 H 5.526693 9.388174 2.146381 9.745324 5.212947 42 H 1.080777 6.913454 4.802088 8.234475 3.148975 43 H 7.577627 1.081162 9.804316 2.946047 8.441352 44 H 3.134277 8.478479 5.777502 8.573189 1.081169 45 H 9.129531 2.740618 11.320887 2.164256 9.571438 46 H 7.305585 4.027155 8.744233 2.147713 6.984471 47 H 10.875703 5.078809 13.146370 3.409895 10.940102 48 H 9.419785 5.892396 11.023352 3.410798 8.786359 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385685 33 H 5.721002 4.889274 6.811796 6.127513 6.989213 34 H 7.010726 6.408499 8.228722 7.720523 8.544559 35 H 6.183987 4.658792 7.121707 5.839205 6.976726 36 H 7.659746 6.338565 8.713617 7.572258 8.678379 37 H 6.511589 5.577202 7.608513 6.821567 7.746664 38 H 6.870214 5.151979 7.714890 6.226498 7.437789 39 H 8.702318 6.877809 9.572991 7.942249 9.238208 40 H 11.146309 10.185182 12.371094 11.508819 12.540439 41 H 11.132317 9.362303 12.046861 10.424754 11.728059 42 H 9.267900 8.513090 10.394510 9.725322 10.605148 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747148 8.184669 10.470872 9.027911 10.144027 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305283 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523081 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602008 4.033101 2.562089 3.473270 3.482402 39 H 10.377897 4.302693 4.507413 4.623822 3.485573 40 H 13.889916 4.520850 6.126350 4.664967 6.461753 41 H 12.858343 5.800981 6.571342 6.164232 5.526208 42 H 11.887164 4.723765 3.643596 2.545260 6.708983 43 H 6.627853 5.173382 4.588803 5.251774 5.931971 44 H 11.133526 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843947 5.938087 7.036793 6.643077 46 H 4.598775 5.559541 4.387257 5.894437 3.816342 47 H 2.672886 8.958308 7.709233 9.076287 8.137536 48 H 2.673323 8.039365 6.611539 8.245497 6.065113 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120405 4.662393 2.400289 0.000000 40 H 4.973870 6.189570 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196080 7.014364 4.497941 5.229187 4.223833 43 H 6.849706 5.676361 6.556608 8.259963 9.370431 44 H 7.089792 8.242458 3.651739 4.471453 6.714668 45 H 7.968654 6.712047 7.407864 9.222108 11.204176 46 H 5.511427 4.978063 4.227719 5.849167 9.409812 47 H 9.698671 8.516832 8.751708 10.635855 13.286644 48 H 7.819808 7.242031 6.308698 7.905744 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431050 7.577739 0.000000 44 H 5.418924 4.165960 9.274572 0.000000 45 H 11.589059 9.329960 2.284364 10.237004 0.000000 46 H 8.332394 7.915501 4.775626 7.386225 4.298247 47 H 13.104334 11.234545 4.719091 11.424051 2.460389 48 H 10.350172 10.114547 6.331464 8.977002 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214068419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671195372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3371 443. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000900 -0.000001256 -0.000001215 2 9 0.000000640 -0.000000930 0.000000692 3 9 -0.000000695 0.000000902 0.000002122 4 8 -0.000000447 0.000000712 0.000000373 5 7 0.000000326 -0.000000463 0.000001880 6 7 0.000000150 -0.000000058 -0.000001056 7 7 -0.000000163 -0.000000001 0.000002138 8 7 0.000000179 -0.000000334 0.000003115 9 7 -0.000000591 0.000000865 -0.000002726 10 6 -0.000000081 0.000000032 0.000000622 11 6 0.000000139 -0.000000148 -0.000000549 12 6 0.000000478 -0.000000568 0.000000954 13 6 -0.000000206 0.000000310 0.000000884 14 6 -0.000000393 0.000000440 -0.000001089 15 6 0.000000257 -0.000000779 -0.000000946 16 6 0.000000318 -0.000000240 0.000001249 17 6 -0.000000651 0.000001050 0.000001219 18 6 0.000000492 -0.000000552 -0.000001420 19 6 -0.000000011 -0.000000028 0.000001462 20 6 -0.000000845 0.000001236 0.000001597 21 6 0.000000757 -0.000000634 0.000002677 22 6 0.000001008 -0.000001565 -0.000001712 23 6 -0.000000295 0.000000743 0.000001757 24 6 0.000000132 -0.000000358 -0.000001804 25 6 -0.000000037 0.000000401 0.000003462 26 6 0.000000413 -0.000000790 -0.000002332 27 6 -0.000000329 0.000000389 -0.000001452 28 6 0.000000241 -0.000000508 -0.000002467 29 6 -0.000000569 0.000000705 -0.000001783 30 6 -0.000000220 0.000000281 -0.000002274 31 6 -0.000000454 0.000000571 -0.000002538 32 1 0.000000379 -0.000000572 -0.000000512 33 1 0.000000467 -0.000000662 0.000000758 34 1 0.000000742 -0.000001140 0.000000877 35 1 -0.000000639 0.000000926 -0.000001133 36 1 -0.000000537 0.000000750 -0.000000809 37 1 -0.000000255 0.000000308 -0.000001799 38 1 -0.000000425 0.000000756 0.000001093 39 1 -0.000000935 0.000001435 0.000001097 40 1 0.000000356 -0.000000452 0.000001620 41 1 -0.000001190 0.000001829 0.000001842 42 1 0.000000825 -0.000001215 0.000002610 43 1 0.000001232 -0.000001890 -0.000001880 44 1 -0.000000375 0.000000658 0.000003562 45 1 0.000000839 -0.000001374 -0.000002498 46 1 -0.000000501 0.000000741 -0.000001166 47 1 0.000000478 -0.000000815 -0.000002915 48 1 -0.000000901 0.000001292 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003562 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000046 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= -4.64D-11 DEPred=-1.65D-11 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.47531064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 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D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.485260D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641750 2.626066 2 9 0 -3.561105 -1.002400 1.756601 3 9 0 -6.955656 -0.902760 -1.472360 4 8 0 -0.769955 0.268937 -1.209494 5 7 0 -2.130611 1.985610 0.760054 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849546 2.695010 -0.354495 8 7 0 -3.718469 3.485806 0.630249 9 7 0 8.607264 0.942472 -1.740260 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302045 12 6 0 -1.374059 0.792762 1.062277 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538975 -0.892603 15 6 0 0.487234 -1.411448 0.912907 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418638 -0.215445 -1.772592 18 6 0 2.653126 -0.967870 1.079331 19 6 0 -5.274816 -0.964050 0.165441 20 6 0 -4.753965 -0.374374 -2.131852 21 6 0 -3.251871 2.459117 1.323189 22 6 0 2.408396 -1.239992 2.402976 23 6 0 -5.662023 -0.746225 -1.150346 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830388 3.583200 -0.386478 26 6 0 5.137020 -0.648897 1.222015 27 6 0 3.977528 -0.103052 -0.828196 28 6 0 6.339014 -0.258835 0.653333 29 6 0 5.174319 0.288186 -1.408369 30 6 0 6.362758 0.213467 -0.667787 31 6 0 7.599851 0.615117 -1.259163 32 1 0 -1.534433 -2.011544 1.065257 33 1 0 -0.322348 1.061071 1.186842 34 1 0 -1.753680 0.384209 1.997439 35 1 0 -0.131603 -2.137480 -1.653277 36 1 0 -1.793625 -2.675200 -1.333729 37 1 0 -0.427018 -3.514983 -0.574554 38 1 0 -0.980843 1.219546 -1.284105 39 1 0 -2.686660 0.069155 -2.520302 40 1 0 -5.989027 -1.252759 0.927843 41 1 0 -5.091599 -0.214713 -3.150112 42 1 0 -3.676752 2.036325 2.222523 43 1 0 3.091390 -1.215998 3.240744 44 1 0 -2.896481 4.326356 -1.168960 45 1 0 5.135851 -1.027397 2.239253 46 1 0 3.050988 -0.047868 -1.389630 47 1 0 7.261731 -0.322040 1.221105 48 1 0 5.196949 0.653412 -2.430168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998513 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814229 7 N 5.872965 4.588791 6.345544 2.789690 1.350728 8 N 7.093372 4.630057 5.844644 4.735677 2.188317 9 N 9.346143 12.809362 15.674218 9.416347 11.074370 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393146 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291443 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231271 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881793 3.502224 5.730212 4.167887 1.341102 22 C 1.712962 6.009093 10.139893 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618529 11.076302 5.078465 6.592789 25 C 7.018098 5.114144 6.190381 3.988369 2.087227 26 C 4.704354 8.721704 12.391808 6.453449 7.744191 27 C 4.966228 8.020037 10.981302 4.777275 6.647888 28 C 6.078595 9.989117 13.478927 7.367911 8.762618 29 C 6.285156 9.380313 12.188467 5.947630 7.806747 30 C 6.760330 10.287810 13.389303 7.153468 8.792982 31 C 8.185126 11.673823 14.635990 8.377110 10.031819 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411393 2.563250 2.075267 34 H 3.287760 2.290736 6.384070 3.356400 2.058564 35 H 4.398900 4.967611 6.937215 2.528889 5.178810 36 H 4.822857 3.933496 5.459609 3.119500 5.120610 37 H 3.893299 4.644336 7.088926 3.852117 5.911001 38 H 5.147895 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839626 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775822 3.076411 5.748181 4.832377 2.128835 43 H 2.450050 6.819384 11.102009 6.076153 6.608586 44 H 7.960993 6.115250 6.626659 4.581093 3.128377 45 H 4.437414 8.710374 12.648958 6.960810 8.004231 46 H 4.891117 7.384421 10.043436 3.838283 5.967005 47 H 6.783149 10.857414 14.481923 8.412196 9.682660 48 H 7.108834 9.847551 12.289218 6.102607 8.102185 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692830 12.806699 0.000000 10 C 3.188368 2.945576 4.382090 10.300603 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563345 2.419066 3.596581 10.368386 1.549738 13 C 4.629670 3.311498 4.123614 11.727960 1.531760 14 C 3.005468 5.364706 6.864316 10.069072 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289145 12.852684 2.570415 17 C 5.439416 3.597749 4.422985 12.081562 2.544528 18 C 1.375640 5.978846 7.786791 6.859393 4.379809 19 C 6.830554 5.039000 4.737033 14.141381 3.860864 20 C 6.781787 4.584295 4.858235 13.431674 3.839634 21 C 6.057981 2.199269 1.323620 12.341962 3.506265 22 C 2.314645 6.420121 7.938148 7.768881 4.752061 23 C 7.359679 5.197159 4.985781 14.380968 4.327050 24 C 2.448461 6.701733 8.668220 5.391895 5.480408 25 C 6.427158 1.323615 1.353479 11.816347 4.038951 26 C 3.734120 7.904378 9.791100 4.832196 6.778505 27 C 2.826806 6.481383 8.615993 4.833160 5.522525 28 C 4.869352 8.763186 10.732001 3.509613 7.872063 29 C 4.210901 7.499208 9.667596 3.510463 6.815521 30 C 5.062683 8.584762 10.678213 2.592191 7.890974 31 C 6.457319 9.717792 11.828572 1.163398 9.206837 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988697 2.716212 4.209842 9.397870 2.164734 34 H 4.010810 3.298573 3.917844 11.028654 2.202753 35 H 2.762650 5.290664 7.049925 9.266146 2.817750 36 H 4.039092 5.459046 6.746869 11.019587 2.762498 37 H 3.254079 6.374639 7.829192 10.141302 3.496985 38 H 3.749032 1.948284 4.036741 9.602950 1.929583 39 H 5.196861 3.505224 4.760683 11.354464 2.707596 40 H 7.575110 5.862131 5.262889 14.999651 4.724600 41 H 7.517908 5.176183 5.465387 13.819754 4.711254 42 H 6.393835 3.227006 2.153618 12.953656 3.906307 43 H 3.358371 7.254969 8.677317 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004716 4.873284 45 H 4.093162 8.329442 10.067615 5.636277 7.080759 46 H 2.450292 5.710527 7.898880 5.654725 4.728197 47 H 5.836450 9.726278 11.636735 3.489862 8.858523 48 H 4.844871 7.624279 9.842423 3.491386 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858883 4.277798 2.217103 19 C 4.446224 4.371111 2.449747 4.857959 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400162 5.990756 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005102 6.469061 6.135269 26 C 6.153292 6.670685 8.285595 6.582109 4.722027 27 C 5.198005 5.745942 6.965653 5.365477 4.114060 28 C 7.343011 7.795164 9.378955 7.654599 5.969860 29 C 6.559492 7.017117 8.230594 6.632004 5.499621 30 C 7.520444 7.949027 9.357850 7.679200 6.297676 31 C 8.893682 9.271014 10.651388 8.982503 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562464 43 H 4.949856 5.359204 7.150853 5.830838 3.498379 44 H 6.419633 4.447750 4.797360 7.182835 6.978975 45 H 6.339482 6.861281 8.568468 6.881835 4.849363 46 H 4.542870 5.128308 6.104214 4.615569 3.705922 47 H 8.284967 8.708897 10.371856 8.626554 6.868450 48 H 7.024478 7.442764 8.469446 6.967862 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432158 4.094503 6.831742 4.141347 4.714050 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228709 9.083720 25 C 4.595906 4.086203 7.275285 5.192044 4.733800 26 C 9.103091 9.074957 2.508353 10.470052 10.447745 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288506 10.054789 3.777563 11.645446 11.437867 29 C 9.363058 8.615405 3.758024 10.640929 9.976634 30 C 10.408466 9.852932 4.267242 11.726633 11.228115 31 C 11.747811 11.061671 5.696008 13.049150 12.424068 32 H 2.755000 3.850921 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603000 5.447137 5.719568 34 H 2.910732 4.164709 4.700104 4.191946 5.160252 35 H 4.557900 3.809600 4.073064 5.580081 4.970292 36 H 3.372663 2.980548 5.339609 4.158634 3.833330 37 H 4.559701 4.612162 4.325552 5.527748 5.568759 38 H 3.982591 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338939 4.593259 7.099255 3.973366 5.092390 43 H 7.563115 8.277386 2.219312 8.917083 9.545822 44 H 5.476811 4.611396 7.992608 5.951932 5.145316 45 H 9.243344 9.483325 2.740964 10.615399 10.832426 46 H 7.267096 6.483117 2.664671 8.519193 7.846960 47 H 11.230664 11.092515 4.655797 12.597286 12.474855 48 H 9.689684 8.684219 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848496 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229300 7.992549 0.000000 26 C 8.946702 3.031411 11.056985 1.403410 9.163923 27 C 7.966014 3.767662 9.666354 1.403456 7.754437 28 C 9.991049 4.412899 12.145605 2.424964 9.996019 29 C 9.120034 4.950959 10.888659 2.425607 8.716462 30 C 10.072140 5.213358 12.072665 2.799705 9.795314 31 C 11.306138 6.618451 13.332007 4.228497 10.879384 32 H 4.796138 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616796 3.889310 34 H 2.646589 4.486131 5.144082 5.965865 4.132300 35 H 6.302708 4.869319 5.724865 4.861531 6.450923 36 H 5.962123 5.803427 4.326555 6.374326 6.414027 37 H 6.875398 4.699025 5.950029 5.372819 7.496384 38 H 3.673157 5.579501 5.078937 5.530389 3.132636 39 H 4.561119 7.205007 3.375561 7.307944 4.113681 40 H 4.628860 8.526013 2.163880 9.961493 5.923761 41 H 5.526698 9.388179 2.146381 9.745330 5.212954 42 H 1.080777 6.913453 4.802096 8.234455 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478483 5.777513 8.573169 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571470 46 H 7.305504 4.027151 8.744228 2.147713 6.984380 47 H 10.875711 5.078810 13.146374 3.409895 10.940115 48 H 9.419704 5.892392 11.023349 3.410798 8.786267 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721008 4.889223 6.811794 6.127464 6.989186 34 H 7.010730 6.408462 8.228720 7.720487 8.544539 35 H 6.183978 4.658821 7.121703 5.839233 6.976738 36 H 7.659737 6.338589 8.713613 7.572283 8.678390 37 H 6.511576 5.577242 7.608508 6.821606 7.746682 38 H 6.870223 5.151947 7.714894 6.226467 7.437776 39 H 8.702327 6.877810 9.573000 7.942251 9.238214 40 H 11.146305 10.185172 12.371089 11.508809 12.540432 41 H 11.132325 9.362309 12.046870 10.424761 11.728067 42 H 9.267902 8.513038 10.394503 9.725266 10.605114 43 H 2.929415 4.310471 4.261211 5.311818 5.293565 44 H 9.747155 8.184606 10.470869 9.027843 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303196 3.305283 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741061 4.523081 1.775829 37 H 9.053013 2.485091 4.904461 4.855809 1.774381 38 H 8.601992 4.033102 2.562090 3.473269 3.482402 39 H 10.377903 4.302693 4.507414 4.623818 3.485582 40 H 13.889909 4.520846 6.126348 4.664961 6.461759 41 H 12.858352 5.800980 6.571343 6.164227 5.526220 42 H 11.887125 4.723773 3.643594 2.545261 6.708990 43 H 6.627848 5.173381 4.588809 5.251779 5.931969 44 H 11.133482 6.856813 4.778917 5.183879 7.047006 45 H 4.583456 6.843939 5.938115 7.036814 6.643053 46 H 4.598775 5.559548 4.387180 5.894384 3.816396 47 H 2.672886 8.958304 7.709244 9.076295 8.137524 48 H 2.673323 8.039371 6.611474 8.245449 6.065156 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973877 6.189572 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196093 7.014373 4.497942 5.229189 4.223847 43 H 6.849704 5.676356 6.556616 8.259971 9.370424 44 H 7.089798 8.242461 3.651739 4.471456 6.714682 45 H 7.968632 6.712012 7.407884 9.222118 11.204173 46 H 5.511467 4.978128 4.227663 5.849164 9.409799 47 H 9.698661 8.516815 8.751720 10.635866 13.286642 48 H 7.819844 7.242087 6.308652 7.905743 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431056 7.577739 0.000000 44 H 5.418932 4.165960 9.274577 0.000000 45 H 11.589066 9.329986 2.284376 10.237038 0.000000 46 H 8.332398 7.915427 4.775617 7.386130 4.298246 47 H 13.104344 11.234551 4.719094 11.424066 2.460390 48 H 10.350178 10.114472 6.331454 8.976903 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216138405 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673265609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 2821 2641. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001105 -0.000001843 -0.000001176 2 9 0.000000684 -0.000000967 0.000000927 3 9 -0.000000457 0.000000925 0.000002186 4 8 -0.000000447 0.000000651 0.000000561 5 7 0.000000273 -0.000000377 0.000002005 6 7 0.000000060 -0.000000354 -0.000001289 7 7 0.000000109 0.000000515 0.000002432 8 7 0.000000525 -0.000000200 0.000003784 9 7 -0.000000671 0.000000811 -0.000002700 10 6 -0.000000010 0.000000094 0.000000323 11 6 0.000000050 -0.000000191 -0.000000524 12 6 0.000000374 -0.000000609 0.000001027 13 6 -0.000000161 0.000000270 0.000000947 14 6 -0.000000337 0.000000561 -0.000001093 15 6 0.000000371 -0.000000212 -0.000000935 16 6 0.000000067 -0.000000197 0.000000865 17 6 -0.000000651 0.000001011 0.000001227 18 6 0.000000332 -0.000000807 -0.000001618 19 6 0.000000135 -0.000000033 0.000001526 20 6 -0.000000754 0.000001272 0.000001630 21 6 0.000000319 -0.000000812 0.000002554 22 6 0.000000788 -0.000001152 -0.000001436 23 6 -0.000000576 0.000000686 0.000001762 24 6 0.000000255 -0.000000352 -0.000001777 25 6 -0.000000272 -0.000000063 0.000002653 26 6 0.000000515 -0.000000760 -0.000002244 27 6 -0.000000286 0.000000391 -0.000001620 28 6 0.000000272 -0.000000443 -0.000002585 29 6 -0.000000460 0.000000706 -0.000001776 30 6 -0.000000254 0.000000255 -0.000002265 31 6 -0.000000481 0.000000588 -0.000002482 32 1 0.000000398 -0.000000610 -0.000000533 33 1 0.000000486 -0.000000687 0.000000734 34 1 0.000000802 -0.000001076 0.000000925 35 1 -0.000000657 0.000000906 -0.000001120 36 1 -0.000000528 0.000000774 -0.000000782 37 1 -0.000000262 0.000000318 -0.000001777 38 1 -0.000000488 0.000000688 0.000001064 39 1 -0.000000959 0.000001446 0.000001073 40 1 0.000000331 -0.000000444 0.000001571 41 1 -0.000001189 0.000001832 0.000001827 42 1 0.000000942 -0.000001204 0.000002515 43 1 0.000001200 -0.000001862 -0.000001793 44 1 -0.000000357 0.000000717 0.000003550 45 1 0.000000852 -0.000001322 -0.000002507 46 1 -0.000000539 0.000000704 -0.000001156 47 1 0.000000456 -0.000000800 -0.000002910 48 1 -0.000000903 0.000001256 -0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003784 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000053 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= 3.27D-11 DEPred=-1.49D-11 R=-2.20D+00 Trust test=-2.20D+00 RLast= 9.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.24201245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 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0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00004 -0.00004 -2.96457 D90 0.17932 -0.00000 0.00000 -0.00004 -0.00004 0.17929 D91 0.19234 -0.00000 0.00000 -0.00004 -0.00004 0.19230 D92 -2.94700 -0.00000 0.00000 -0.00004 -0.00004 -2.94704 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.811098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641744 2.626065 2 9 0 -3.561111 -1.002409 1.756594 3 9 0 -6.955647 -0.902763 -1.472382 4 8 0 -0.769952 0.268957 -1.209480 5 7 0 -2.130624 1.985610 0.760077 6 7 0 1.554264 -1.071636 0.258285 7 7 0 -1.849558 2.695021 -0.354465 8 7 0 -3.718494 3.485792 0.630274 9 7 0 8.607274 0.942434 -1.740278 10 6 0 -1.496286 -0.218678 -0.105500 11 6 0 -0.874463 -1.586273 0.302043 12 6 0 -1.374066 0.792763 1.062292 13 6 0 -2.971537 -0.418618 -0.465978 14 6 0 -0.802684 -2.538959 -0.892612 15 6 0 0.487237 -1.411441 0.912905 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418631 -0.215432 -1.772594 18 6 0 2.653129 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165426 20 6 0 -4.753955 -0.374364 -2.131861 21 6 0 -3.251892 2.459102 1.323208 22 6 0 2.408397 -1.239978 2.402976 23 6 0 -5.662017 -0.746225 -1.150361 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830412 3.583199 -0.386451 26 6 0 5.137018 -0.648852 1.222027 27 6 0 3.977541 -0.103107 -0.828218 28 6 0 6.339014 -0.258800 0.653342 29 6 0 5.174333 0.288122 -1.408394 30 6 0 6.362765 0.213448 -0.667798 31 6 0 7.599860 0.615088 -1.259177 32 1 0 -1.534429 -2.011543 1.065252 33 1 0 -0.322357 1.061076 1.186860 34 1 0 -1.753687 0.384202 1.997451 35 1 0 -0.131599 -2.137457 -1.653283 36 1 0 -1.793619 -2.675183 -1.333739 37 1 0 -0.427010 -3.514968 -0.574569 38 1 0 -0.980847 1.219565 -1.284087 39 1 0 -2.686651 0.069174 -2.520299 40 1 0 -5.989029 -1.252772 0.927823 41 1 0 -5.091586 -0.214699 -3.150121 42 1 0 -3.676773 2.036298 2.222536 43 1 0 3.091389 -1.215983 3.240745 44 1 0 -2.896506 4.326360 -1.168927 45 1 0 5.135844 -1.027307 2.239282 46 1 0 3.051006 -0.047957 -1.389664 47 1 0 7.261725 -0.321969 1.221127 48 1 0 5.196969 0.653306 -2.430209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998508 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330739 8.685753 3.058350 4.814243 7 N 5.872959 4.588787 6.345544 2.789693 1.350728 8 N 7.093368 4.630045 5.844633 4.735676 2.188316 9 N 9.346144 12.809376 15.674215 9.416352 11.074404 10 C 3.816989 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594286 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121674 6.393139 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251133 9.942034 4.299519 5.631095 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881790 3.502213 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042680 5.805708 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618539 11.076302 5.078465 6.592806 25 C 7.018093 5.114133 6.190369 3.988367 2.087228 26 C 4.704354 8.721710 12.391807 6.453441 7.744185 27 C 4.966230 8.020054 10.981302 4.777288 6.647939 28 C 6.078596 9.989124 13.478924 7.367905 8.762621 29 C 6.285158 9.380330 12.188466 5.947643 7.806800 30 C 6.760332 10.287823 13.389301 7.153471 8.793010 31 C 8.185127 11.673836 14.635987 8.377114 10.031851 32 H 2.798066 2.367224 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563247 2.075267 34 H 3.287755 2.290739 6.384075 3.356400 2.058564 35 H 4.398903 4.967610 6.937206 2.528890 5.178811 36 H 4.822859 3.933492 5.459600 3.119503 5.120608 37 H 3.893304 4.644337 7.088920 3.852117 5.911001 38 H 5.147889 4.565158 6.343341 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577660 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775819 3.076397 5.748175 4.832374 2.128835 43 H 2.450049 6.819390 11.102009 6.076142 6.608580 44 H 7.960988 6.115239 6.626646 4.581091 3.128377 45 H 4.437414 8.710375 12.648957 6.960796 8.004203 46 H 4.891120 7.384444 10.043438 3.838310 5.967082 47 H 6.783149 10.857417 14.481919 8.412187 9.682650 48 H 7.108837 9.847572 12.289218 6.102627 8.102257 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692865 12.806746 0.000000 10 C 3.188374 2.945578 4.382086 10.300611 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563359 2.419066 3.596580 10.368411 1.549739 13 C 4.629672 3.311498 4.123607 11.727965 1.531760 14 C 3.005462 5.364708 6.864310 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499271 4.148113 4.289134 12.852692 2.570415 17 C 5.439415 3.597751 4.422980 12.081559 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830557 5.038999 4.737020 14.141385 3.860864 20 C 6.781785 4.584297 4.858227 13.431669 3.839634 21 C 6.057995 2.199269 1.323619 12.342003 3.506261 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359680 5.197160 4.985771 14.380968 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427173 1.323615 1.353480 11.816393 4.038947 26 C 3.734123 7.904370 9.791096 4.832196 6.778503 27 C 2.826802 6.481438 8.616052 4.833160 5.522541 28 C 4.869353 8.763186 10.732006 3.509612 7.872062 29 C 4.210898 7.499265 9.667659 3.510463 6.815536 30 C 5.062682 8.584790 10.678249 2.592191 7.890981 31 C 6.457319 9.717825 11.828614 1.163398 9.206845 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988715 2.716211 4.209843 9.397900 2.164734 34 H 4.010822 3.298573 3.917844 11.028678 2.202754 35 H 2.762644 5.290666 7.049921 9.266132 2.817750 36 H 4.039087 5.459047 6.746859 11.019573 2.762498 37 H 3.254069 6.374641 7.829186 10.141281 3.496985 38 H 3.749040 1.948288 4.036741 9.602966 1.929582 39 H 5.196858 3.505229 4.760681 11.354459 2.707596 40 H 7.575114 5.862128 5.262875 14.999658 4.724600 41 H 7.517905 5.176186 5.465382 13.819745 4.711254 42 H 6.393847 3.227006 2.153619 12.953696 3.906303 43 H 3.358371 7.254960 8.677313 7.739143 5.765304 44 H 7.140354 2.102550 2.149266 12.004764 4.873281 45 H 4.093169 8.329411 10.067585 5.636276 7.080750 46 H 2.450284 5.710612 7.898966 5.654725 4.728222 47 H 5.836453 9.726263 11.636725 3.489861 8.858519 48 H 4.844866 7.624360 9.842511 3.491386 7.138928 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515812 6.979310 5.317809 3.577567 25 C 5.569847 3.465015 4.005094 6.469056 6.135271 26 C 6.153295 6.670681 8.285593 6.582117 4.722030 27 C 5.198001 5.745982 6.965662 5.365451 4.114058 28 C 7.343013 7.795167 9.378954 7.654603 5.969861 29 C 6.559488 7.017156 8.230603 6.631979 5.499620 30 C 7.520443 7.949049 9.357854 7.679189 6.297676 31 C 8.893681 9.271038 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219211 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645036 6.478226 41 H 5.619855 5.707833 3.426486 5.375240 7.004544 42 H 4.966313 2.862692 3.708380 6.236787 5.562465 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419630 4.447749 4.797352 7.182830 6.978976 45 H 6.339490 6.861260 8.568463 6.881857 4.849369 46 H 4.542862 5.128368 6.104229 4.615525 3.705917 47 H 8.284971 8.708889 10.371852 8.626565 6.868453 48 H 7.024472 7.442817 8.469458 6.967826 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831753 4.141337 4.714045 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595895 4.086195 7.275295 5.192032 4.733791 26 C 9.103092 9.074951 2.508354 10.470054 10.447740 27 C 8.047291 7.457065 2.478027 9.345301 8.832445 28 C 10.288508 10.054783 3.777564 11.645448 11.437861 29 C 9.363069 8.615407 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726638 11.228111 31 C 11.747818 11.061668 5.696008 13.049155 12.424063 32 H 2.755004 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603010 5.447138 5.719568 34 H 2.910736 4.164713 4.700112 4.191951 5.160257 35 H 4.557896 3.809592 4.073062 5.580075 4.970282 36 H 3.372658 2.980542 5.339607 4.158627 3.833322 37 H 4.559699 4.612157 4.325548 5.527744 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846171 2.167109 8.856417 3.404109 1.084593 42 H 3.338928 4.593255 7.099266 3.973356 5.092385 43 H 7.563117 8.277380 2.219313 8.917086 9.545818 44 H 5.476801 4.611389 7.992617 5.951920 5.145306 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267112 6.483123 2.664670 8.519203 7.846962 47 H 11.230664 11.092507 4.655797 12.597286 12.474849 48 H 9.689699 8.684223 4.627762 10.909236 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848517 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229289 7.992570 0.000000 26 C 8.946700 3.031410 11.056983 1.403410 9.163918 27 C 7.966069 3.767666 9.666357 1.403456 7.754497 28 C 9.991055 4.412899 12.145603 2.424965 9.996023 29 C 9.120092 4.950963 10.888661 2.425607 8.716526 30 C 10.072174 5.213360 12.072664 2.799705 9.795349 31 C 11.306177 6.618453 13.332007 4.228498 10.879426 32 H 4.796133 4.234465 4.852520 5.688891 5.923525 33 H 3.248883 3.772374 6.102533 4.616814 3.889312 34 H 2.646589 4.486129 5.144087 5.965879 4.132300 35 H 6.302704 4.869321 5.724856 4.861524 6.450919 36 H 5.962114 5.803429 4.326547 6.374321 6.414019 37 H 6.875393 4.699030 5.950023 5.372810 7.496379 38 H 3.673157 5.579494 5.078934 5.530396 3.132635 39 H 4.561117 7.205000 3.375561 7.307939 4.113677 40 H 4.628850 8.526019 2.163879 9.961499 5.923748 41 H 5.526694 9.388174 2.146381 9.745324 5.212946 42 H 1.080777 6.913454 4.802090 8.234475 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441352 44 H 3.134277 8.478479 5.777501 8.573189 1.081169 45 H 9.129532 2.740619 11.320887 2.164256 9.571440 46 H 7.305583 4.027155 8.744233 2.147713 6.984469 47 H 10.875704 5.078809 13.146371 3.409895 10.940104 48 H 9.419782 5.892396 11.023352 3.410798 8.786357 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385686 33 H 5.721003 4.889273 6.811797 6.127512 6.989212 34 H 7.010727 6.408498 8.228723 7.720522 8.544559 35 H 6.183986 4.658792 7.121706 5.839205 6.976726 36 H 7.659745 6.338566 8.713617 7.572259 8.678380 37 H 6.511589 5.577203 7.608513 6.821568 7.746665 38 H 6.870216 5.151979 7.714891 6.226498 7.437790 39 H 8.702319 6.877810 9.572992 7.942250 9.238209 40 H 11.146309 10.185182 12.371093 11.508819 12.540439 41 H 11.132318 9.362304 12.046861 10.424755 11.728060 42 H 9.267900 8.513089 10.394510 9.725320 10.605147 43 H 2.929413 4.310478 4.261212 5.311825 5.293570 44 H 9.747149 8.184667 10.470873 9.027910 10.144027 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303224 3.305283 0.000000 34 H 9.906956 2.580052 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741061 4.523081 1.775829 37 H 9.052993 2.485091 4.904463 4.855810 1.774381 38 H 8.602008 4.033102 2.562090 3.473270 3.482402 39 H 10.377897 4.302693 4.507413 4.623822 3.485574 40 H 13.889916 4.520850 6.126349 4.664967 6.461754 41 H 12.858344 5.800981 6.571343 6.164231 5.526209 42 H 11.887162 4.723767 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588802 5.251774 5.931971 44 H 11.133526 6.856809 4.778918 5.183879 7.047002 45 H 4.583455 6.843947 5.938089 7.036794 6.643076 46 H 4.598775 5.559541 4.387255 5.894436 3.816344 47 H 2.672886 8.958308 7.709234 9.076288 8.137535 48 H 2.673323 8.039365 6.611538 8.245496 6.065114 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662393 2.400289 0.000000 40 H 4.973870 6.189570 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196081 7.014365 4.497942 5.229188 4.223836 43 H 6.849706 5.676362 6.556608 8.259963 9.370430 44 H 7.089791 8.242457 3.651738 4.471451 6.714669 45 H 7.968653 6.712046 7.407865 9.222109 11.204176 46 H 5.511428 4.978065 4.227718 5.849167 9.409811 47 H 9.698671 8.516831 8.751709 10.635856 13.286644 48 H 7.819809 7.242033 6.308697 7.905744 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431050 7.577737 0.000000 44 H 5.418923 4.165960 9.274571 0.000000 45 H 11.589060 9.329961 2.284365 10.237006 0.000000 46 H 8.332395 7.915499 4.775626 7.386222 4.298246 47 H 13.104335 11.234545 4.719092 11.424053 2.460389 48 H 10.350173 10.114545 6.331463 8.976999 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213212068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670339097 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000810 -0.000000992 -0.000001156 2 9 0.000000642 -0.000000935 0.000000718 3 9 -0.000000658 0.000000905 0.000002130 4 8 -0.000000439 0.000000678 0.000000380 5 7 0.000000409 -0.000000416 0.000001955 6 7 0.000000088 0.000000064 -0.000001023 7 7 -0.000000428 -0.000000237 0.000001902 8 7 -0.000000080 -0.000000604 0.000002863 9 7 -0.000000621 0.000000856 -0.000002714 10 6 -0.000000043 0.000000049 0.000000616 11 6 0.000000167 -0.000000172 -0.000000546 12 6 0.000000493 -0.000000591 0.000000963 13 6 -0.000000172 0.000000314 0.000000897 14 6 -0.000000401 0.000000439 -0.000001102 15 6 0.000000361 -0.000000987 -0.000001009 16 6 0.000000273 -0.000000241 0.000001274 17 6 -0.000000688 0.000001054 0.000001160 18 6 0.000000444 -0.000000449 -0.000001441 19 6 -0.000000025 -0.000000028 0.000001436 20 6 -0.000000861 0.000001235 0.000001610 21 6 0.000000841 -0.000000551 0.000002784 22 6 0.000001043 -0.000001791 -0.000001746 23 6 -0.000000288 0.000000744 0.000001757 24 6 0.000000127 -0.000000326 -0.000001801 25 6 0.000000317 0.000000789 0.000003748 26 6 0.000000431 -0.000000797 -0.000002330 27 6 -0.000000319 0.000000403 -0.000001483 28 6 0.000000230 -0.000000497 -0.000002481 29 6 -0.000000567 0.000000686 -0.000001770 30 6 -0.000000233 0.000000279 -0.000002270 31 6 -0.000000424 0.000000578 -0.000002547 32 1 0.000000373 -0.000000564 -0.000000506 33 1 0.000000468 -0.000000668 0.000000754 34 1 0.000000746 -0.000001149 0.000000892 35 1 -0.000000640 0.000000927 -0.000001131 36 1 -0.000000543 0.000000745 -0.000000816 37 1 -0.000000256 0.000000312 -0.000001798 38 1 -0.000000434 0.000000762 0.000001111 39 1 -0.000000930 0.000001437 0.000001092 40 1 0.000000362 -0.000000451 0.000001619 41 1 -0.000001184 0.000001829 0.000001849 42 1 0.000000830 -0.000001211 0.000002613 43 1 0.000001257 -0.000001915 -0.000001863 44 1 -0.000000393 0.000000648 0.000003556 45 1 0.000000837 -0.000001377 -0.000002488 46 1 -0.000000496 0.000000738 -0.000001162 47 1 0.000000481 -0.000000814 -0.000002907 48 1 -0.000000904 0.000001292 -0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003748 RMS 0.000001217 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 0.000000068 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= 6.37D-12 DEPred=-1.81D-11 R=-3.52D-01 Trust test=-3.52D-01 RLast= 9.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-1.41830576D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002821 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00001 0.00001 -2.85075 D6 -0.76638 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 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0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000028 0.000004 NO Predicted change in Energy=-2.699743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641744 2.626067 2 9 0 -3.561106 -1.002401 1.756600 3 9 0 -6.955655 -0.902760 -1.472363 4 8 0 -0.769954 0.268938 -1.209492 5 7 0 -2.130612 1.985610 0.760056 6 7 0 1.554260 -1.071635 0.258288 7 7 0 -1.849548 2.695010 -0.354492 8 7 0 -3.718473 3.485803 0.630251 9 7 0 8.607265 0.942467 -1.740263 10 6 0 -1.496285 -0.218687 -0.105506 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374059 0.792762 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892603 15 6 0 0.487235 -1.411447 0.912907 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418637 -0.215444 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274816 -0.964050 0.165439 20 6 0 -4.753963 -0.374373 -2.131853 21 6 0 -3.251874 2.459115 1.323190 22 6 0 2.408397 -1.239991 2.402976 23 6 0 -5.662023 -0.746225 -1.150348 24 6 0 3.939741 -0.572671 0.493816 25 6 0 -2.830389 3.583202 -0.386474 26 6 0 5.137020 -0.648893 1.222016 27 6 0 3.977529 -0.103056 -0.828198 28 6 0 6.339014 -0.258832 0.653333 29 6 0 5.174320 0.288180 -1.408371 30 6 0 6.362758 0.213466 -0.667789 31 6 0 7.599852 0.615114 -1.259165 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322349 1.061071 1.186844 34 1 0 -1.753681 0.384208 1.997440 35 1 0 -0.131603 -2.137479 -1.653277 36 1 0 -1.793624 -2.675200 -1.333729 37 1 0 -0.427016 -3.514982 -0.574554 38 1 0 -0.980843 1.219548 -1.284103 39 1 0 -2.686659 0.069156 -2.520301 40 1 0 -5.989028 -1.252759 0.927840 41 1 0 -5.091597 -0.214712 -3.150113 42 1 0 -3.676755 2.036320 2.222523 43 1 0 3.091391 -1.215998 3.240744 44 1 0 -2.896482 4.326359 -1.168954 45 1 0 5.135850 -1.027389 2.239255 46 1 0 3.050989 -0.047875 -1.389633 47 1 0 7.261731 -0.322035 1.221107 48 1 0 5.196951 0.653403 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998508 3.459424 6.050405 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814229 7 N 5.872960 4.588790 6.345543 2.789691 1.350728 8 N 7.093367 4.630054 5.844640 4.735677 2.188317 9 N 9.346143 12.809364 15.674217 9.416347 11.074374 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594287 2.913394 6.360299 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291442 16 C 5.232137 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251125 9.942034 4.299521 5.631085 19 C 6.550691 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562305 21 C 5.881789 3.502222 5.730210 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502190 3.595806 1.342267 4.996638 4.856276 24 C 3.976361 7.618530 11.076302 5.078464 6.592790 25 C 7.018093 5.114143 6.190381 3.988370 2.087228 26 C 4.704354 8.721705 12.391808 6.453448 7.744191 27 C 4.966228 8.020039 10.981301 4.777275 6.647892 28 C 6.078595 9.989118 13.478926 7.367910 8.762619 29 C 6.285156 9.380315 12.188466 5.947631 7.806752 30 C 6.760330 10.287812 13.389302 7.153468 8.792985 31 C 8.185126 11.673825 14.635989 8.377110 10.031822 32 H 2.798064 2.367220 6.087575 3.310515 4.052877 33 H 3.247187 3.882278 7.411393 2.563250 2.075267 34 H 3.287755 2.290737 6.384070 3.356400 2.058564 35 H 4.398902 4.967611 6.937214 2.528889 5.178810 36 H 4.822858 3.933495 5.459608 3.119501 5.120610 37 H 3.893302 4.644337 7.088927 3.852117 5.911001 38 H 5.147891 4.565160 6.343344 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330641 3.839626 40 H 6.968552 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375711 42 H 5.775818 3.076408 5.748179 4.832376 2.128835 43 H 2.450050 6.819386 11.102009 6.076152 6.608587 44 H 7.960989 6.115249 6.626660 4.581094 3.128377 45 H 4.437414 8.710375 12.648958 6.960808 8.004228 46 H 4.891118 7.384423 10.043436 3.838285 5.967011 47 H 6.783149 10.857414 14.481922 8.412195 9.682660 48 H 7.108835 9.847553 12.289217 6.102608 8.102192 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692834 12.806705 0.000000 10 C 3.188368 2.945576 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563345 2.419066 3.596581 10.368389 1.549738 13 C 4.629669 3.311497 4.123612 11.727961 1.531760 14 C 3.005468 5.364706 6.864315 10.069071 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499266 4.148114 4.289142 12.852685 2.570415 17 C 5.439415 3.597748 4.422983 12.081561 2.544528 18 C 1.375640 5.978846 7.786792 6.859393 4.379809 19 C 6.830554 5.038999 4.737029 14.141381 3.860864 20 C 6.781787 4.584294 4.858232 13.431673 3.839634 21 C 6.057981 2.199269 1.323620 12.341966 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197158 4.985778 14.380968 4.327049 24 C 2.448461 6.701734 8.668222 5.391895 5.480408 25 C 6.427159 1.323615 1.353479 11.816351 4.038952 26 C 3.734120 7.904378 9.791100 4.832196 6.778505 27 C 2.826806 6.481388 8.615998 4.833160 5.522526 28 C 4.869352 8.763187 10.732002 3.509613 7.872062 29 C 4.210901 7.499214 9.667602 3.510463 6.815522 30 C 5.062683 8.584765 10.678217 2.592191 7.890975 31 C 6.457319 9.717796 11.828577 1.163398 9.206838 32 H 3.327859 4.926118 5.931280 10.929371 2.141607 33 H 2.988698 2.716212 4.209842 9.397874 2.164734 34 H 4.010810 3.298573 3.917844 11.028657 2.202753 35 H 2.762651 5.290664 7.049924 9.266145 2.817750 36 H 4.039092 5.459047 6.746867 11.019586 2.762499 37 H 3.254078 6.374639 7.829191 10.141300 3.496985 38 H 3.749031 1.948285 4.036741 9.602951 1.929583 39 H 5.196860 3.505224 4.760682 11.354463 2.707596 40 H 7.575110 5.862129 5.262884 14.999651 4.724600 41 H 7.517907 5.176182 5.465385 13.819753 4.711254 42 H 6.393834 3.227006 2.153618 12.953661 3.906306 43 H 3.358371 7.254970 8.677318 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004720 4.873286 45 H 4.093163 8.329440 10.067613 5.636277 7.080758 46 H 2.450291 5.710534 7.898888 5.654725 4.728199 47 H 5.836450 9.726277 11.636735 3.489862 8.858523 48 H 4.844870 7.624287 9.842431 3.491386 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858882 4.277798 2.217102 19 C 4.446225 4.371110 2.449747 4.857958 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149491 21 C 4.802086 2.524083 3.400160 5.990755 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073051 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005103 6.469063 6.135270 26 C 6.153292 6.670685 8.285594 6.582109 4.722027 27 C 5.198005 5.745945 6.965653 5.365475 4.114060 28 C 7.343011 7.795165 9.378955 7.654599 5.969860 29 C 6.559492 7.017121 8.230595 6.632002 5.499621 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271017 10.651388 8.982502 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744122 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049768 3.426916 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966316 2.862693 3.708385 6.236793 5.562463 43 H 4.949856 5.359205 7.150854 5.830838 3.498379 44 H 6.419634 4.447750 4.797361 7.182836 6.978975 45 H 6.339482 6.861279 8.568468 6.881836 4.849364 46 H 4.542870 5.128313 6.104215 4.615566 3.705922 47 H 8.284967 8.708896 10.371856 8.626555 6.868450 48 H 7.024478 7.442769 8.469446 6.967859 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831742 4.141345 4.714048 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083720 25 C 4.595907 4.086204 7.275284 5.192044 4.733802 26 C 9.103091 9.074956 2.508353 10.470052 10.447744 27 C 8.047281 7.457062 2.478026 9.345293 8.832445 28 C 10.288506 10.054788 3.777563 11.645446 11.437866 29 C 9.363059 8.615405 3.758024 10.640930 9.976633 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696008 13.049150 12.424067 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603000 5.447137 5.719567 34 H 2.910732 4.164710 4.700104 4.191947 5.160252 35 H 4.557900 3.809599 4.073064 5.580080 4.970291 36 H 3.372663 2.980548 5.339609 4.158634 3.833330 37 H 4.559701 4.612163 4.325552 5.527748 5.568759 38 H 3.982591 2.870656 4.855547 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338935 4.593257 7.099255 3.973363 5.092387 43 H 7.563117 8.277386 2.219312 8.917084 9.545822 44 H 5.476812 4.611398 7.992608 5.951932 5.145317 45 H 9.243344 9.483324 2.740965 10.615399 10.832425 46 H 7.267097 6.483117 2.664671 8.519193 7.846960 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689685 8.684219 4.627762 10.909227 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848498 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229301 7.992550 0.000000 26 C 8.946702 3.031410 11.056984 1.403410 9.163922 27 C 7.966019 3.767663 9.666354 1.403456 7.754442 28 C 9.991050 4.412899 12.145604 2.424964 9.996019 29 C 9.120040 4.950960 10.888659 2.425607 8.716468 30 C 10.072144 5.213358 12.072664 2.799705 9.795316 31 C 11.306142 6.618451 13.332007 4.228497 10.879388 32 H 4.796136 4.234464 4.852519 5.688890 5.923530 33 H 3.248881 3.772379 6.102532 4.616797 3.889310 34 H 2.646589 4.486131 5.144082 5.965866 4.132300 35 H 6.302707 4.869319 5.724863 4.861530 6.450924 36 H 5.962122 5.803427 4.326555 6.374326 6.414029 37 H 6.875397 4.699025 5.950029 5.372819 7.496385 38 H 3.673157 5.579500 5.078937 5.530388 3.132638 39 H 4.561118 7.205006 3.375561 7.307942 4.113684 40 H 4.628858 8.526014 2.163880 9.961493 5.923760 41 H 5.526696 9.388179 2.146381 9.745329 5.212956 42 H 1.080777 6.913454 4.802093 8.234457 3.148975 43 H 7.577630 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478483 5.777514 8.573170 1.081169 45 H 9.129556 2.740622 11.320889 2.164255 9.571467 46 H 7.305511 4.027151 8.744228 2.147713 6.984387 47 H 10.875711 5.078810 13.146373 3.409895 10.940113 48 H 9.419711 5.892393 11.023348 3.410798 8.786274 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721007 4.889227 6.811795 6.127469 6.989189 34 H 7.010730 6.408465 8.228720 7.720490 8.544541 35 H 6.183978 4.658819 7.121703 5.839231 6.976737 36 H 7.659738 6.338588 8.713613 7.572281 8.678389 37 H 6.511577 5.577239 7.608508 6.821603 7.746680 38 H 6.870221 5.151949 7.714893 6.226469 7.437776 39 H 8.702326 6.877809 9.572999 7.942250 9.238213 40 H 11.146306 10.185172 12.371090 11.508810 12.540433 41 H 11.132324 9.362308 12.046868 10.424760 11.728066 42 H 9.267902 8.513043 10.394504 9.725272 10.605118 43 H 2.929414 4.310472 4.261211 5.311818 5.293565 44 H 9.747154 8.184611 10.470869 9.027848 10.143993 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305283 0.000000 34 H 9.906936 2.580051 1.778741 0.000000 35 H 8.216294 3.061735 4.281751 4.724169 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033101 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623818 3.485581 40 H 13.889910 4.520847 6.126348 4.664962 6.461758 41 H 12.858351 5.800981 6.571342 6.164227 5.526219 42 H 11.887130 4.723771 3.643594 2.545261 6.708988 43 H 6.627848 5.173381 4.588810 5.251779 5.931969 44 H 11.133486 6.856813 4.778917 5.183879 7.047008 45 H 4.583455 6.843939 5.938113 7.036812 6.643055 46 H 4.598775 5.559548 4.387187 5.894389 3.816392 47 H 2.672886 8.958304 7.709243 9.076294 8.137525 48 H 2.673323 8.039371 6.611480 8.245453 6.065152 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973876 6.189573 6.007238 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229188 4.223843 43 H 6.849704 5.676356 6.556615 8.259971 9.370425 44 H 7.089800 8.242463 3.651740 4.471458 6.714681 45 H 7.968633 6.712014 7.407881 9.222117 11.204174 46 H 5.511465 4.978123 4.227667 5.849163 9.409800 47 H 9.698661 8.516815 8.751718 10.635865 13.286642 48 H 7.819842 7.242082 6.308655 7.905743 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431056 7.577740 0.000000 44 H 5.418934 4.165960 9.274577 0.000000 45 H 11.589065 9.329984 2.284375 10.237034 0.000000 46 H 8.332397 7.915433 4.775619 7.386138 4.298246 47 H 13.104343 11.234551 4.719093 11.424064 2.460390 48 H 10.350177 10.114479 6.331455 8.976911 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217219364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674346455 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2754. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001229 -0.000002280 -0.000001265 2 9 0.000000685 -0.000000962 0.000000902 3 9 -0.000000475 0.000000924 0.000002187 4 8 -0.000000455 0.000000713 0.000000545 5 7 0.000000181 -0.000000445 0.000001856 6 7 0.000000150 -0.000000557 -0.000001334 7 7 0.000000515 0.000000913 0.000002795 8 7 0.000000927 0.000000248 0.000004173 9 7 -0.000000618 0.000000829 -0.000002724 10 6 -0.000000030 0.000000074 0.000000325 11 6 0.000000018 -0.000000144 -0.000000516 12 6 0.000000337 -0.000000564 0.000001011 13 6 -0.000000183 0.000000266 0.000000936 14 6 -0.000000317 0.000000557 -0.000001083 15 6 0.000000239 0.000000137 -0.000000845 16 6 0.000000090 -0.000000210 0.000000863 17 6 -0.000000643 0.000001008 0.000001257 18 6 0.000000398 -0.000000967 -0.000001617 19 6 0.000000151 -0.000000030 0.000001547 20 6 -0.000000741 0.000001266 0.000001633 21 6 0.000000151 -0.000000960 0.000002421 22 6 0.000000732 -0.000000784 -0.000001388 23 6 -0.000000590 0.000000689 0.000001737 24 6 0.000000258 -0.000000408 -0.000001786 25 6 -0.000000810 -0.000000696 0.000002191 26 6 0.000000485 -0.000000749 -0.000002244 27 6 -0.000000307 0.000000373 -0.000001584 28 6 0.000000292 -0.000000456 -0.000002570 29 6 -0.000000462 0.000000729 -0.000001775 30 6 -0.000000228 0.000000259 -0.000002279 31 6 -0.000000541 0.000000570 -0.000002457 32 1 0.000000395 -0.000000629 -0.000000544 33 1 0.000000480 -0.000000682 0.000000734 34 1 0.000000800 -0.000001073 0.000000918 35 1 -0.000000657 0.000000905 -0.000001118 36 1 -0.000000526 0.000000783 -0.000000772 37 1 -0.000000262 0.000000317 -0.000001775 38 1 -0.000000476 0.000000666 0.000001049 39 1 -0.000000960 0.000001442 0.000001081 40 1 0.000000324 -0.000000445 0.000001568 41 1 -0.000001195 0.000001830 0.000001827 42 1 0.000000929 -0.000001211 0.000002517 43 1 0.000001177 -0.000001821 -0.000001803 44 1 -0.000000328 0.000000727 0.000003564 45 1 0.000000850 -0.000001313 -0.000002520 46 1 -0.000000541 0.000000704 -0.000001152 47 1 0.000000454 -0.000000799 -0.000002922 48 1 -0.000000900 0.000001255 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004173 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000678 RMS 0.000000099 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= -5.91D-12 DEPred=-2.70D-11 R= 2.19D-01 Trust test= 2.19D-01 RLast= 8.64D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.25546051D-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= 2.00982436D-03 Quartic linear search produced a step of -0.40068. Iteration 1 RMS(Cart)= 0.00001393 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.355942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641746 2.626068 2 9 0 -3.561105 -1.002402 1.756601 3 9 0 -6.955656 -0.902763 -1.472359 4 8 0 -0.769955 0.268933 -1.209495 5 7 0 -2.130610 1.985611 0.760049 6 7 0 1.554260 -1.071640 0.258288 7 7 0 -1.849545 2.695008 -0.354501 8 7 0 -3.718463 3.485812 0.630246 9 7 0 8.607263 0.942474 -1.740259 10 6 0 -1.496285 -0.218689 -0.105507 11 6 0 -0.874466 -1.586282 0.302048 12 6 0 -1.374059 0.792762 1.062275 13 6 0 -2.971539 -0.418627 -0.465978 14 6 0 -0.802690 -2.538978 -0.892599 15 6 0 0.487234 -1.411448 0.912909 16 6 0 -3.933903 -0.794985 0.471499 17 6 0 -3.418638 -0.215448 -1.772592 18 6 0 2.653125 -0.967869 1.079332 19 6 0 -5.274816 -0.964052 0.165442 20 6 0 -4.753965 -0.374377 -2.131851 21 6 0 -3.251868 2.459122 1.323186 22 6 0 2.408395 -1.239981 2.402978 23 6 0 -5.662024 -0.746228 -1.150345 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830387 3.583198 -0.386486 26 6 0 5.137023 -0.648917 1.222008 27 6 0 3.977524 -0.103031 -0.828189 28 6 0 6.339017 -0.258854 0.653326 29 6 0 5.174315 0.288207 -1.408361 30 6 0 6.362757 0.213469 -0.667786 31 6 0 7.599851 0.615119 -1.259162 32 1 0 -1.534433 -2.011544 1.065260 33 1 0 -0.322349 1.061071 1.186841 34 1 0 -1.753682 0.384212 1.997437 35 1 0 -0.131603 -2.137485 -1.653274 36 1 0 -1.793625 -2.675204 -1.333725 37 1 0 -0.427018 -3.514986 -0.574548 38 1 0 -0.980843 1.219542 -1.284108 39 1 0 -2.686661 0.069152 -2.520302 40 1 0 -5.989027 -1.252761 0.927844 41 1 0 -5.091600 -0.214717 -3.150111 42 1 0 -3.676747 2.036333 2.222522 43 1 0 3.091388 -1.215979 3.240747 44 1 0 -2.896479 4.326353 -1.168969 45 1 0 5.135856 -1.027435 2.239239 46 1 0 3.050982 -0.047832 -1.389617 47 1 0 7.261736 -0.322076 1.221093 48 1 0 5.196943 0.653449 -2.430155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459429 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058349 4.814231 7 N 5.872964 4.588794 6.345545 2.789690 1.350727 8 N 7.093371 4.630065 5.844653 4.735679 2.188316 9 N 9.346142 12.809362 15.674218 9.416346 11.074367 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110413 6.371545 2.395309 3.813933 12 C 3.594291 2.913395 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826776 14 C 3.952532 4.121672 6.393146 2.825926 4.996651 15 C 1.749683 4.155500 7.832297 2.984761 4.291443 16 C 5.232137 1.354063 3.594606 3.737410 3.326685 17 C 6.231272 3.618673 3.615665 2.750860 3.594154 18 C 2.537152 6.251123 9.942034 4.299521 5.631084 19 C 6.550692 2.338817 2.347631 4.868724 4.352022 20 C 7.391095 4.115507 2.358297 4.139677 4.562304 21 C 5.881793 3.502232 5.730218 4.167888 1.341102 22 C 1.712962 6.009091 10.139891 5.042686 5.805706 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618528 11.076302 5.078464 6.592788 25 C 7.018097 5.114147 6.190381 3.988368 2.087227 26 C 4.704354 8.721706 12.391809 6.453451 7.744200 27 C 4.966227 8.020033 10.981300 4.777270 6.647874 28 C 6.078595 9.989118 13.478927 7.367913 8.762625 29 C 6.285155 9.380310 12.188466 5.947626 7.806735 30 C 6.760330 10.287809 13.389303 7.153468 8.792980 31 C 8.185125 11.673822 14.635990 8.377109 10.031816 32 H 2.798064 2.367218 6.087574 3.310515 4.052879 33 H 3.247190 3.882278 7.411393 2.563251 2.075267 34 H 3.287761 2.290737 6.384068 3.356400 2.058563 35 H 4.398901 4.967609 6.937215 2.528889 5.178810 36 H 4.822857 3.933493 5.459609 3.119499 5.120610 37 H 3.893299 4.644334 7.088927 3.852117 5.911002 38 H 5.147894 4.565161 6.343343 0.976575 2.467266 39 H 6.424916 4.494973 4.501902 2.330641 3.839624 40 H 6.968552 2.577659 2.611100 5.841445 5.040098 41 H 8.343928 5.199874 2.600570 4.761988 5.375710 42 H 5.775822 3.076421 5.748189 4.832379 2.128835 43 H 2.450050 6.819381 11.102007 6.076148 6.608578 44 H 7.960992 6.115253 6.626660 4.581092 3.128377 45 H 4.437414 8.710378 12.648959 6.960814 8.004248 46 H 4.891116 7.384415 10.043433 3.838273 5.966981 47 H 6.783150 10.857417 14.481924 8.412200 9.682673 48 H 7.108834 9.847546 12.289216 6.102601 8.102166 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692826 12.806693 0.000000 10 C 3.188370 2.945576 4.382093 10.300602 0.000000 11 C 2.483039 4.439739 5.824275 10.023413 1.556622 12 C 3.563348 2.419066 3.596581 10.368385 1.549739 13 C 4.629670 3.311498 4.123620 11.727960 1.531760 14 C 3.005467 5.364706 6.864320 10.069074 2.546435 15 C 1.297128 4.891814 6.461497 8.860876 2.528675 16 C 5.499266 4.148117 4.289154 12.852684 2.570415 17 C 5.439417 3.597748 4.422991 12.081562 2.544528 18 C 1.375640 5.978844 7.786789 6.859392 4.379808 19 C 6.830554 5.039002 4.737042 14.141380 3.860864 20 C 6.781788 4.584295 4.858241 13.431674 3.839634 21 C 6.057983 2.199269 1.323619 12.341957 3.506267 22 C 2.314645 6.420115 7.938141 7.768880 4.752059 23 C 7.359680 5.197160 4.985790 14.380968 4.327050 24 C 2.448461 6.701731 8.668217 5.391895 5.480408 25 C 6.427160 1.323615 1.353480 11.816343 4.038951 26 C 3.734118 7.904387 9.791108 4.832196 6.778508 27 C 2.826808 6.481368 8.615976 4.833160 5.522521 28 C 4.869351 8.763193 10.732006 3.509613 7.872065 29 C 4.210903 7.499194 9.667579 3.510463 6.815518 30 C 5.062683 8.584759 10.678207 2.592191 7.890974 31 C 6.457320 9.717789 11.828565 1.163398 9.206837 32 H 3.327859 4.926119 5.931286 10.929371 2.141607 33 H 2.988700 2.716213 4.209840 9.397869 2.164735 34 H 4.010814 3.298573 3.917844 11.028654 2.202753 35 H 2.762649 5.290663 7.049929 9.266148 2.817750 36 H 4.039091 5.459046 6.746874 11.019589 2.762498 37 H 3.254077 6.374639 7.829196 10.141305 3.496985 38 H 3.749033 1.948284 4.036742 9.602949 1.929583 39 H 5.196862 3.505222 4.760687 11.354465 2.707596 40 H 7.575110 5.862133 5.262899 14.999650 4.724600 41 H 7.517909 5.176182 5.465393 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953651 3.906310 43 H 3.358371 7.254959 8.677304 7.739135 5.765306 44 H 7.140341 2.102550 2.149265 12.004711 4.873285 45 H 4.093159 8.329459 10.067632 5.636277 7.080763 46 H 2.450296 5.710499 7.898853 5.654725 4.728189 47 H 5.836448 9.726291 11.636747 3.489861 8.858527 48 H 4.844873 7.624257 9.842398 3.491385 7.138902 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164651 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637755 1.395858 3.607821 4.888576 18 C 3.664765 4.395262 5.858882 4.277798 2.217102 19 C 4.446224 4.371110 2.449747 4.857958 5.827528 20 C 4.737414 4.794624 2.440110 4.672668 6.149492 21 C 4.802089 2.524083 3.400166 5.990758 5.397270 22 C 3.912928 4.498498 6.152172 4.781138 2.437327 23 C 5.073051 5.064664 2.795423 5.185896 6.520192 24 C 4.923491 5.515798 6.979307 5.317815 3.577567 25 C 5.569851 3.465016 4.005103 6.469061 6.135269 26 C 6.153290 6.670693 8.285596 6.582103 4.722026 27 C 5.198007 5.745933 6.965650 5.365485 4.114061 28 C 7.343010 7.795170 9.378956 7.654595 5.969859 29 C 6.559494 7.017109 8.230592 6.632011 5.499622 30 C 7.520444 7.949026 9.357850 7.679201 6.297676 31 C 8.893682 9.271013 10.651387 8.982504 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744124 1.088832 2.862890 4.219210 3.069577 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740343 3.883477 2.130571 3.605704 4.904357 40 H 5.163486 5.049769 3.426916 5.645039 6.478222 41 H 5.619858 5.707830 3.426486 5.375249 7.004547 42 H 4.966321 2.862693 3.708393 6.236799 5.562465 43 H 4.949856 5.359197 7.150850 5.830841 3.498379 44 H 6.419633 4.447750 4.797360 7.182834 6.978975 45 H 6.339479 6.861294 8.568471 6.881823 4.849361 46 H 4.542874 5.128291 6.104208 4.615584 3.705925 47 H 8.284965 8.708906 10.371859 8.626547 6.868449 48 H 7.024481 7.442751 8.469442 6.967874 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432165 4.094506 6.831740 4.141354 4.714053 22 C 6.644800 7.241503 1.373309 8.007149 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707786 1.467783 9.228708 9.083720 25 C 4.595908 4.086201 7.275283 5.192046 4.733799 26 C 9.103092 9.074958 2.508353 10.470053 10.447746 27 C 8.047277 7.457061 2.478026 9.345290 8.832444 28 C 10.288507 10.054790 3.777563 11.645447 11.437867 29 C 9.363056 8.615404 3.758024 10.640927 9.976633 30 C 10.408465 9.852932 4.267241 11.726633 11.228115 31 C 11.747810 11.061670 5.696007 13.049150 12.424068 32 H 2.755000 3.850921 4.315681 3.987151 4.823611 33 H 4.123103 4.469312 3.602999 5.447137 5.719567 34 H 2.910731 4.164708 4.700105 4.191945 5.160250 35 H 4.557900 3.809601 4.073064 5.580081 4.970293 36 H 3.372662 2.980549 5.339609 4.158633 3.833331 37 H 4.559700 4.612163 4.325553 5.527747 5.568760 38 H 3.982592 2.870655 4.855548 5.030654 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338948 4.593264 7.099253 3.973376 5.092395 43 H 7.563113 8.277383 2.219312 8.917081 9.545819 44 H 5.476814 4.611395 7.992606 5.951934 5.145315 45 H 9.243347 9.483327 2.740964 10.615401 10.832427 46 H 7.267091 6.483113 2.664671 8.519188 7.846958 47 H 11.230666 11.092517 4.655797 12.597288 12.474857 48 H 9.689680 8.684217 4.627762 10.909224 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847473 0.000000 23 C 4.711845 8.831849 0.000000 24 C 7.848494 2.536773 9.743062 0.000000 25 C 2.089060 7.647811 5.229300 7.992548 0.000000 26 C 8.946710 3.031412 11.056986 1.403410 9.163933 27 C 7.966000 3.767660 9.666352 1.403456 7.754421 28 C 9.991055 4.412899 12.145606 2.424964 9.996027 29 C 9.120020 4.950957 10.888657 2.425606 8.716447 30 C 10.072136 5.213357 12.072664 2.799705 9.795310 31 C 11.306134 6.618450 13.332007 4.228497 10.879380 32 H 4.796141 4.234465 4.852518 5.688891 5.923530 33 H 3.248879 3.772372 6.102532 4.616796 3.889311 34 H 2.646588 4.486129 5.144080 5.965867 4.132300 35 H 6.302711 4.869321 5.724865 4.861531 6.450922 36 H 5.962127 5.803429 4.326555 6.374326 6.414027 37 H 6.875401 4.699029 5.950029 5.372820 7.496384 38 H 3.673158 5.579497 5.078936 5.530388 3.132636 39 H 4.561120 7.205005 3.375561 7.307944 4.113679 40 H 4.628868 8.526012 2.163880 9.961492 5.923763 41 H 5.526701 9.388178 2.146381 9.745330 5.212952 42 H 1.080777 6.913447 4.802104 8.234453 3.148975 43 H 7.577618 1.081162 9.804313 2.946043 8.441347 44 H 3.134277 8.478477 5.777514 8.573167 1.081169 45 H 9.129575 2.740626 11.320890 2.164255 9.571489 46 H 7.305480 4.027148 8.744225 2.147713 6.984351 47 H 10.875723 5.078812 13.146376 3.409895 10.940129 48 H 9.419683 5.892389 11.023347 3.410798 8.786242 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132637 8.076684 7.510989 8.385687 33 H 5.721017 4.889211 6.811801 6.127455 6.989185 34 H 7.010739 6.408455 8.228727 7.720481 8.544539 35 H 6.183971 4.658830 7.121698 5.839241 6.976739 36 H 7.659732 6.338596 8.713609 7.572289 8.678391 37 H 6.511568 5.577254 7.608502 6.821617 7.746684 38 H 6.870229 5.151938 7.714899 6.226459 7.437775 39 H 8.702329 6.877809 9.573001 7.942250 9.238214 40 H 11.146306 10.185169 12.371090 11.508807 12.540432 41 H 11.132326 9.362308 12.046870 10.424761 11.728068 42 H 9.267909 8.513024 10.394508 9.725253 10.605110 43 H 2.929418 4.310467 4.261212 5.311814 5.293563 44 H 9.747165 8.184589 10.470877 9.027826 10.143986 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303195 3.305283 0.000000 34 H 9.906934 2.580052 1.778741 0.000000 35 H 8.216297 3.061734 4.281751 4.724170 0.000000 36 H 9.953350 2.502550 4.741061 4.523081 1.775829 37 H 9.053015 2.485091 4.904461 4.855810 1.774381 38 H 8.601991 4.033102 2.562092 3.473269 3.482402 39 H 10.377903 4.302694 4.507414 4.623816 3.485584 40 H 13.889909 4.520845 6.126348 4.664960 6.461758 41 H 12.858353 5.800981 6.571342 6.164225 5.526221 42 H 11.887120 4.723778 3.643592 2.545260 6.708994 43 H 6.627846 5.173382 4.588800 5.251774 5.931971 44 H 11.133478 6.856813 4.778918 5.183878 7.047006 45 H 4.583456 6.843935 5.938131 7.036828 6.643041 46 H 4.598775 5.559552 4.387159 5.894370 3.816413 47 H 2.672886 8.958302 7.709255 9.076306 8.137516 48 H 2.673323 8.039374 6.611460 8.245438 6.065168 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120411 4.662401 2.400289 0.000000 40 H 4.973875 6.189571 6.007239 4.954067 0.000000 41 H 4.497765 6.267665 4.736812 2.502194 4.302630 42 H 6.196098 7.014377 4.497944 5.229192 4.223857 43 H 6.849707 5.676362 6.556610 8.259969 9.370422 44 H 7.089798 8.242461 3.651738 4.471453 6.714685 45 H 7.968621 6.711995 7.407894 9.222120 11.204175 46 H 5.511481 4.978150 4.227645 5.849160 9.409795 47 H 9.698653 8.516804 8.751728 10.635868 13.286644 48 H 7.819855 7.242104 6.308639 7.905741 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994516 0.000000 43 H 10.431053 7.577728 0.000000 44 H 5.418930 4.165960 9.274566 0.000000 45 H 11.589066 9.330001 2.284385 10.237057 0.000000 46 H 8.332396 7.915405 4.775612 7.386100 4.298246 47 H 13.104345 11.234562 4.719097 11.424081 2.460391 48 H 10.350177 10.114453 6.331449 8.976876 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215385157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672512465 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3289. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3289. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 263 162. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000922 -0.000001250 -0.000001155 2 9 0.000000656 -0.000000955 0.000000847 3 9 -0.000000493 0.000000920 0.000002174 4 8 -0.000000421 0.000000637 0.000000548 5 7 0.000000640 -0.000000349 0.000002114 6 7 0.000000041 -0.000000037 -0.000001175 7 7 -0.000000450 -0.000000050 0.000002053 8 7 0.000000010 -0.000000620 0.000003101 9 7 -0.000000584 0.000000852 -0.000002740 10 6 0.000000001 0.000000085 0.000000413 11 6 0.000000128 -0.000000268 -0.000000512 12 6 0.000000345 -0.000000636 0.000001031 13 6 -0.000000144 0.000000290 0.000000927 14 6 -0.000000385 0.000000528 -0.000001105 15 6 0.000000335 -0.000000673 -0.000000960 16 6 0.000000120 -0.000000210 0.000001050 17 6 -0.000000669 0.000001022 0.000001167 18 6 0.000000411 -0.000000560 -0.000001497 19 6 0.000000105 -0.000000037 0.000001520 20 6 -0.000000796 0.000001270 0.000001620 21 6 0.000000546 -0.000000621 0.000002653 22 6 0.000000947 -0.000001658 -0.000001657 23 6 -0.000000525 0.000000701 0.000001723 24 6 0.000000161 -0.000000325 -0.000001789 25 6 0.000000304 0.000000717 0.000003392 26 6 0.000000490 -0.000000712 -0.000002248 27 6 -0.000000238 0.000000331 -0.000001637 28 6 0.000000290 -0.000000429 -0.000002647 29 6 -0.000000439 0.000000693 -0.000001728 30 6 -0.000000164 0.000000293 -0.000002310 31 6 -0.000000714 0.000000495 -0.000002371 32 1 0.000000410 -0.000000585 -0.000000535 33 1 0.000000480 -0.000000680 0.000000714 34 1 0.000000821 -0.000001105 0.000000936 35 1 -0.000000640 0.000000918 -0.000001141 36 1 -0.000000536 0.000000762 -0.000000799 37 1 -0.000000265 0.000000324 -0.000001782 38 1 -0.000000484 0.000000723 0.000001076 39 1 -0.000000953 0.000001436 0.000001072 40 1 0.000000331 -0.000000447 0.000001588 41 1 -0.000001184 0.000001830 0.000001835 42 1 0.000000914 -0.000001215 0.000002595 43 1 0.000001227 -0.000001929 -0.000001815 44 1 -0.000000391 0.000000682 0.000003549 45 1 0.000000845 -0.000001326 -0.000002483 46 1 -0.000000525 0.000000718 -0.000001155 47 1 0.000000439 -0.000000803 -0.000002898 48 1 -0.000000919 0.000001253 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001212 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 0.000000050 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 2.77D-11 DEPred=-2.36D-11 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-7.08042159D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-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 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00001 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000274 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.077797D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641740 2.626066 2 9 0 -3.561111 -1.002407 1.756595 3 9 0 -6.955648 -0.902760 -1.472381 4 8 0 -0.769952 0.268955 -1.209480 5 7 0 -2.130622 1.985609 0.760076 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849556 2.695020 -0.354466 8 7 0 -3.718494 3.485789 0.630271 9 7 0 8.607271 0.942437 -1.740278 10 6 0 -1.496285 -0.218680 -0.105501 11 6 0 -0.874463 -1.586275 0.302043 12 6 0 -1.374065 0.792761 1.062292 13 6 0 -2.971537 -0.418618 -0.465978 14 6 0 -0.802685 -2.538961 -0.892611 15 6 0 0.487236 -1.411442 0.912906 16 6 0 -3.933904 -0.794984 0.471492 17 6 0 -3.418631 -0.215433 -1.772594 18 6 0 2.653128 -0.967865 1.079330 19 6 0 -5.274815 -0.964053 0.165427 20 6 0 -4.753956 -0.374363 -2.131860 21 6 0 -3.251892 2.459100 1.323206 22 6 0 2.408397 -1.239984 2.402975 23 6 0 -5.662018 -0.746223 -1.150360 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830406 3.583202 -0.386448 26 6 0 5.137017 -0.648849 1.222028 27 6 0 3.977540 -0.103107 -0.828219 28 6 0 6.339012 -0.258796 0.653342 29 6 0 5.174332 0.288122 -1.408395 30 6 0 6.362763 0.213450 -0.667798 31 6 0 7.599858 0.615090 -1.259177 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322356 1.061074 1.186859 34 1 0 -1.753685 0.384201 1.997451 35 1 0 -0.131600 -2.137459 -1.653283 36 1 0 -1.793620 -2.675185 -1.333739 37 1 0 -0.427011 -3.514970 -0.574569 38 1 0 -0.980845 1.219564 -1.284087 39 1 0 -2.686651 0.069173 -2.520299 40 1 0 -5.989029 -1.252768 0.927824 41 1 0 -5.091586 -0.214698 -3.150121 42 1 0 -3.676774 2.036295 2.222533 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896499 4.326364 -1.168924 45 1 0 5.135843 -1.027303 2.239283 46 1 0 3.051005 -0.047960 -1.389665 47 1 0 7.261723 -0.321963 1.221128 48 1 0 5.196968 0.653304 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998502 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058347 4.814239 7 N 5.872954 4.588787 6.345544 2.789693 1.350728 8 N 7.093362 4.630041 5.844628 4.735674 2.188317 9 N 9.346144 12.809375 15.674214 9.416350 11.074400 10 C 3.816986 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594281 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121675 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231268 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942034 4.299518 5.631092 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881784 3.502210 5.730202 4.167884 1.341102 22 C 1.712961 6.009100 10.139894 5.042681 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618538 11.076301 5.078463 6.592803 25 C 7.018087 5.114135 6.190374 3.988369 2.087228 26 C 4.704354 8.721709 12.391806 6.453439 7.744181 27 C 4.966230 8.020054 10.981301 4.777287 6.647936 28 C 6.078596 9.989123 13.478923 7.367903 8.762616 29 C 6.285158 9.380330 12.188466 5.947642 7.806796 30 C 6.760332 10.287822 13.389300 7.153470 8.793006 31 C 8.185127 11.673835 14.635986 8.377112 10.031846 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247180 3.882279 7.411394 2.563248 2.075267 34 H 3.287750 2.290739 6.384075 3.356400 2.058564 35 H 4.398904 4.967611 6.937207 2.528890 5.178811 36 H 4.822861 3.933494 5.459601 3.119503 5.120609 37 H 3.893307 4.644339 7.088922 3.852117 5.911001 38 H 5.147885 4.565159 6.343342 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375714 42 H 5.775813 3.076392 5.748169 4.832372 2.128835 43 H 2.450048 6.819391 11.102010 6.076144 6.608583 44 H 7.960982 6.115241 6.626652 4.581094 3.128378 45 H 4.437414 8.710374 12.648957 6.960795 8.004199 46 H 4.891120 7.384443 10.043437 3.838309 5.967080 47 H 6.783149 10.857416 14.481918 8.412185 9.682644 48 H 7.108837 9.847572 12.289217 6.102626 8.102255 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692860 12.806742 0.000000 10 C 3.188372 2.945578 4.382084 10.300609 0.000000 11 C 2.483039 4.439740 5.824267 10.023410 1.556622 12 C 3.563355 2.419066 3.596580 10.368408 1.549739 13 C 4.629671 3.311498 4.123604 11.727963 1.531760 14 C 3.005464 5.364708 6.864308 10.069059 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499270 4.148113 4.289130 12.852690 2.570415 17 C 5.439414 3.597751 4.422976 12.081558 2.544528 18 C 1.375641 5.978851 7.786801 6.859393 4.379810 19 C 6.830556 5.038998 4.737015 14.141384 3.860864 20 C 6.781785 4.584297 4.858223 13.431667 3.839634 21 C 6.057991 2.199269 1.323619 12.341999 3.506260 22 C 2.314644 6.420116 7.938149 7.768883 4.752058 23 C 7.359679 5.197159 4.985766 14.380966 4.327050 24 C 2.448461 6.701745 8.668238 5.391895 5.480411 25 C 6.427169 1.323615 1.353480 11.816385 4.038949 26 C 3.734123 7.904366 9.791092 4.832195 6.778501 27 C 2.826802 6.481435 8.616049 4.833159 5.522539 28 C 4.869353 8.763182 10.732003 3.509612 7.872061 29 C 4.210898 7.499261 9.667657 3.510463 6.815535 30 C 5.062682 8.584786 10.678246 2.592191 7.890980 31 C 6.457318 9.717821 11.828610 1.163398 9.206844 32 H 3.327859 4.926119 5.931275 10.929369 2.141607 33 H 2.988710 2.716211 4.209844 9.397896 2.164734 34 H 4.010819 3.298573 3.917845 11.028675 2.202754 35 H 2.762646 5.290667 7.049919 9.266132 2.817750 36 H 4.039089 5.459048 6.746857 11.019574 2.762498 37 H 3.254071 6.374641 7.829185 10.141282 3.496985 38 H 3.749036 1.948288 4.036740 9.602962 1.929582 39 H 5.196857 3.505229 4.760678 11.354457 2.707596 40 H 7.575114 5.862127 5.262870 14.999656 4.724600 41 H 7.517904 5.176186 5.465377 13.819744 4.711254 42 H 6.393844 3.227006 2.153619 12.953693 3.906301 43 H 3.358371 7.254963 8.677318 7.739143 5.765306 44 H 7.140350 2.102550 2.149266 12.004755 4.873284 45 H 4.093169 8.329407 10.067582 5.636275 7.080749 46 H 2.450283 5.710610 7.898964 5.654725 4.728221 47 H 5.836453 9.726258 11.636721 3.489861 8.858517 48 H 4.844866 7.624357 9.842509 3.491385 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607815 4.888573 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400153 5.990748 5.397270 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515809 6.979309 5.317809 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153295 6.670678 8.285591 6.582118 4.722030 27 C 5.198001 5.745980 6.965661 5.365452 4.114058 28 C 7.343013 7.795163 9.378952 7.654604 5.969861 29 C 6.559488 7.017154 8.230602 6.631979 5.499620 30 C 7.520442 7.949046 9.357853 7.679190 6.297675 31 C 8.893680 9.271034 10.651390 8.982490 7.708058 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862895 4.219210 3.069577 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049769 3.426916 5.645037 6.478227 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966311 2.862692 3.708376 6.236784 5.562464 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339490 6.861257 8.568462 6.881859 4.849369 46 H 4.542862 5.128367 6.104228 4.615525 3.705918 47 H 8.284971 8.708885 10.371851 8.626566 6.868453 48 H 7.024472 7.442815 8.469457 6.967826 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432145 4.094496 6.831751 4.141334 4.714042 22 C 6.644805 7.241501 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707783 1.467784 9.228712 9.083717 25 C 4.595899 4.086200 7.275291 5.192036 4.733797 26 C 9.103091 9.074950 2.508354 10.470053 10.447739 27 C 8.047291 7.457064 2.478027 9.345300 8.832444 28 C 10.288507 10.054782 3.777563 11.645447 11.437860 29 C 9.363068 8.615406 3.758024 10.640936 9.976631 30 C 10.408472 9.852928 4.267242 11.726637 11.228110 31 C 11.747817 11.061667 5.696008 13.049153 12.424062 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910736 4.164713 4.700110 4.191951 5.160257 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372659 2.980543 5.339608 4.158628 3.833323 37 H 4.559700 4.612158 4.325549 5.527746 5.568754 38 H 3.982590 2.870654 4.855548 5.030651 4.182785 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338922 4.593251 7.099265 3.973350 5.092380 43 H 7.563119 8.277382 2.219313 8.917087 9.545819 44 H 5.476804 4.611394 7.992614 5.951924 5.145311 45 H 9.243342 9.483317 2.740966 10.615398 10.832421 46 H 7.267111 6.483122 2.664670 8.519203 7.846962 47 H 11.230663 11.092506 4.655797 12.597285 12.474847 48 H 9.689698 8.684222 4.627762 10.909235 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848514 2.536775 9.743062 0.000000 25 C 2.089060 7.647814 5.229293 7.992565 0.000000 26 C 8.946696 3.031409 11.056982 1.403410 9.163912 27 C 7.966066 3.767666 9.666356 1.403456 7.754493 28 C 9.991051 4.412899 12.145602 2.424965 9.996016 29 C 9.120089 4.950963 10.888660 2.425607 8.716522 30 C 10.072171 5.213360 12.072663 2.799705 9.795343 31 C 11.306173 6.618453 13.332005 4.228497 10.879418 32 H 4.796131 4.234465 4.852521 5.688891 5.923527 33 H 3.248884 3.772375 6.102533 4.616811 3.889311 34 H 2.646589 4.486129 5.144087 5.965876 4.132301 35 H 6.302703 4.869320 5.724857 4.861525 6.450922 36 H 5.962113 5.803428 4.326549 6.374322 6.414023 37 H 6.875391 4.699028 5.950024 5.372812 7.496382 38 H 3.673156 5.579494 5.078935 5.530392 3.132638 39 H 4.561116 7.205000 3.375561 7.307938 4.113683 40 H 4.628846 8.526020 2.163879 9.961498 5.923751 41 H 5.526691 9.388175 2.146381 9.745324 5.212952 42 H 1.080777 6.913456 4.802084 8.234473 3.148975 43 H 7.577630 1.081162 9.804317 2.946047 8.441354 44 H 3.134277 8.478480 5.777506 8.573184 1.081169 45 H 9.129528 2.740618 11.320887 2.164256 9.571433 46 H 7.305581 4.027155 8.744233 2.147713 6.984466 47 H 10.875699 5.078809 13.146370 3.409895 10.940095 48 H 9.419780 5.892397 11.023351 3.410798 8.786353 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132632 8.076688 7.510983 8.385685 33 H 5.720999 4.889270 6.811793 6.127509 6.989209 34 H 7.010724 6.408496 8.228719 7.720520 8.544556 35 H 6.183987 4.658793 7.121707 5.839206 6.976727 36 H 7.659746 6.338566 8.713618 7.572259 8.678380 37 H 6.511591 5.577204 7.608515 6.821569 7.746666 38 H 6.870212 5.151975 7.714887 6.226494 7.437786 39 H 8.702318 6.877808 9.572991 7.942248 9.238207 40 H 11.146308 10.185181 12.371093 11.508818 12.540438 41 H 11.132317 9.362303 12.046860 10.424754 11.728059 42 H 9.267898 8.513087 10.394507 9.725319 10.605145 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747142 8.184663 10.470865 9.027905 10.144020 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303220 3.305283 0.000000 34 H 9.906952 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281753 4.724171 0.000000 36 H 9.953336 2.502550 4.741061 4.523081 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033101 2.562089 3.473270 3.482402 39 H 10.377896 4.302693 4.507414 4.623822 3.485574 40 H 13.889915 4.520850 6.126349 4.664966 6.461755 41 H 12.858342 5.800981 6.571342 6.164232 5.526210 42 H 11.887160 4.723764 3.643597 2.545260 6.708982 43 H 6.627853 5.173382 4.588805 5.251776 5.931970 44 H 11.133518 6.856811 4.778917 5.183879 7.047006 45 H 4.583454 6.843947 5.938084 7.036790 6.643077 46 H 4.598774 5.559541 4.387254 5.894435 3.816344 47 H 2.672886 8.958308 7.709230 9.076284 8.137536 48 H 2.673323 8.039365 6.611535 8.245494 6.065114 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120405 4.662394 2.400290 0.000000 40 H 4.973871 6.189571 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736811 2.502193 4.302630 42 H 6.196078 7.014363 4.497940 5.229184 4.223829 43 H 6.849705 5.676359 6.556609 8.259965 9.370431 44 H 7.089796 8.242460 3.651740 4.471457 6.714672 45 H 7.968655 6.712048 7.407861 9.222108 11.204175 46 H 5.511428 4.978065 4.227715 5.849166 9.409811 47 H 9.698672 8.516833 8.751705 10.635855 13.286643 48 H 7.819809 7.242033 6.308694 7.905743 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431052 7.577742 0.000000 44 H 5.418929 4.165960 9.274573 0.000000 45 H 11.589059 9.329959 2.284363 10.236999 0.000000 46 H 8.332394 7.915498 4.775627 7.386220 4.298247 47 H 13.104334 11.234542 4.719090 11.424044 2.460389 48 H 10.350171 10.114543 6.331464 8.976995 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216195931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673322804 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2781. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2781. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001075 -0.000001916 -0.000001273 2 9 0.000000668 -0.000000934 0.000000741 3 9 -0.000000667 0.000000905 0.000002135 4 8 -0.000000447 0.000000762 0.000000380 5 7 0.000000018 -0.000000444 0.000001686 6 7 0.000000200 -0.000000369 -0.000001153 7 7 0.000000464 0.000000652 0.000002606 8 7 0.000000766 0.000000243 0.000003812 9 7 -0.000000632 0.000000847 -0.000002704 10 6 -0.000000087 0.000000039 0.000000590 11 6 0.000000089 -0.000000056 -0.000000553 12 6 0.000000453 -0.000000557 0.000000918 13 6 -0.000000194 0.000000324 0.000000880 14 6 -0.000000351 0.000000461 -0.000001088 15 6 0.000000257 -0.000000221 -0.000000870 16 6 0.000000259 -0.000000255 0.000001176 17 6 -0.000000675 0.000001041 0.000001221 18 6 0.000000434 -0.000000808 -0.000001540 19 6 -0.000000018 -0.000000019 0.000001427 20 6 -0.000000844 0.000001219 0.000001632 21 6 0.000000471 -0.000000928 0.000002577 22 6 0.000000860 -0.000001046 -0.000001535 23 6 -0.000000283 0.000000744 0.000001768 24 6 0.000000180 -0.000000430 -0.000001817 25 6 -0.000000703 -0.000000567 0.000002662 26 6 0.000000445 -0.000000766 -0.000002305 27 6 -0.000000365 0.000000383 -0.000001471 28 6 0.000000229 -0.000000526 -0.000002456 29 6 -0.000000567 0.000000724 -0.000001778 30 6 -0.000000242 0.000000267 -0.000002257 31 6 -0.000000342 0.000000616 -0.000002598 32 1 0.000000366 -0.000000619 -0.000000507 33 1 0.000000463 -0.000000663 0.000000752 34 1 0.000000734 -0.000001123 0.000000883 35 1 -0.000000652 0.000000918 -0.000001111 36 1 -0.000000539 0.000000759 -0.000000796 37 1 -0.000000253 0.000000302 -0.000001795 38 1 -0.000000433 0.000000710 0.000001079 39 1 -0.000000930 0.000001443 0.000001104 40 1 0.000000363 -0.000000449 0.000001607 41 1 -0.000001188 0.000001828 0.000001848 42 1 0.000000831 -0.000001199 0.000002562 43 1 0.000001220 -0.000001827 -0.000001849 44 1 -0.000000338 0.000000685 0.000003577 45 1 0.000000835 -0.000001363 -0.000002505 46 1 -0.000000511 0.000000737 -0.000001154 47 1 0.000000482 -0.000000819 -0.000002923 48 1 -0.000000898 0.000001295 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003812 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000505 RMS 0.000000071 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= -3.14D-11 DEPred=-3.08D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.42909262D-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= 2.00982434D-03 Quartic linear search produced a step of -0.22470. Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 -0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A51 2.06660 -0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 0.00000 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-0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.560902D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641764 2.626060 2 9 0 -3.561108 -1.002404 1.756597 3 9 0 -6.955652 -0.902757 -1.472371 4 8 0 -0.769954 0.268952 -1.209486 5 7 0 -2.130616 1.985610 0.760072 6 7 0 1.554262 -1.071635 0.258285 7 7 0 -1.849550 2.695019 -0.354471 8 7 0 -3.718484 3.485796 0.630268 9 7 0 8.607268 0.942453 -1.740270 10 6 0 -1.496285 -0.218681 -0.105504 11 6 0 -0.874465 -1.586276 0.302040 12 6 0 -1.374061 0.792762 1.062288 13 6 0 -2.971538 -0.418618 -0.465978 14 6 0 -0.802687 -2.538962 -0.892614 15 6 0 0.487236 -1.411447 0.912903 16 6 0 -3.933903 -0.794982 0.471495 17 6 0 -3.418635 -0.215433 -1.772592 18 6 0 2.653128 -0.967872 1.079329 19 6 0 -5.274815 -0.964050 0.165433 20 6 0 -4.753960 -0.374363 -2.131856 21 6 0 -3.251884 2.459105 1.323203 22 6 0 2.408397 -1.239997 2.402973 23 6 0 -5.662020 -0.746221 -1.150353 24 6 0 3.939743 -0.572675 0.493815 25 6 0 -2.830402 3.583199 -0.386457 26 6 0 5.137015 -0.648844 1.222032 27 6 0 3.977539 -0.103111 -0.828218 28 6 0 6.339010 -0.258787 0.653347 29 6 0 5.174330 0.288123 -1.408393 30 6 0 6.362761 0.213457 -0.667793 31 6 0 7.599855 0.615102 -1.259171 32 1 0 -1.534432 -2.011545 1.065249 33 1 0 -0.322351 1.061072 1.186853 34 1 0 -1.753681 0.384202 1.997447 35 1 0 -0.131601 -2.137462 -1.653286 36 1 0 -1.793622 -2.675185 -1.333742 37 1 0 -0.427015 -3.514972 -0.574571 38 1 0 -0.980845 1.219561 -1.284092 39 1 0 -2.686656 0.069171 -2.520299 40 1 0 -5.989028 -1.252764 0.927832 41 1 0 -5.091593 -0.214699 -3.150116 42 1 0 -3.676765 2.036304 2.222533 43 1 0 3.091390 -1.216011 3.240742 44 1 0 -2.896495 4.326360 -1.168934 45 1 0 5.135840 -1.027295 2.239288 46 1 0 3.051005 -0.047967 -1.389666 47 1 0 7.261720 -0.321950 1.221135 48 1 0 5.196967 0.653304 -2.430208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998518 3.459422 6.050408 2.945755 0.000000 6 N 2.562240 5.330735 8.685753 3.058349 4.814235 7 N 5.872969 4.588788 6.345547 2.789692 1.350728 8 N 7.093378 4.630046 5.844633 4.735674 2.188317 9 N 9.346145 12.809369 15.674216 9.416349 11.074387 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594296 2.913393 6.360301 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121676 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832296 2.984761 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251128 9.942035 4.299522 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881800 3.502213 5.730205 4.167884 1.341102 22 C 1.712961 6.009097 10.139893 5.042687 5.805713 23 C 7.502194 3.595806 1.342267 4.996638 4.856279 24 C 3.976362 7.618534 11.076302 5.078466 6.592798 25 C 7.018103 5.114134 6.190371 3.988365 2.087227 26 C 4.704354 8.721703 12.391806 6.453441 7.744173 27 C 4.966230 8.020050 10.981303 4.777288 6.647931 28 C 6.078596 9.989117 13.478924 7.367904 8.762606 29 C 6.285158 9.380325 12.188468 5.947642 7.806788 30 C 6.760332 10.287816 13.389302 7.153470 8.792996 31 C 8.185127 11.673829 14.635987 8.377111 10.031835 32 H 2.798065 2.367223 6.087574 3.310515 4.052878 33 H 3.247198 3.882279 7.411394 2.563248 2.075267 34 H 3.287763 2.290738 6.384074 3.356400 2.058564 35 H 4.398899 4.967612 6.937211 2.528889 5.178811 36 H 4.822856 3.933496 5.459603 3.119500 5.120609 37 H 3.893296 4.644339 7.088922 3.852117 5.911001 38 H 5.147897 4.565159 6.343343 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330642 3.839629 40 H 6.968557 2.577659 2.611099 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375715 42 H 5.775828 3.076397 5.748173 4.832373 2.128835 43 H 2.450049 6.819388 11.102009 6.076151 6.608589 44 H 7.960998 6.115241 6.626650 4.581089 3.128377 45 H 4.437413 8.710368 12.648956 6.960797 8.004190 46 H 4.891120 7.384440 10.043440 3.838311 5.967077 47 H 6.783149 10.857410 14.481919 8.412185 9.682633 48 H 7.108837 9.847567 12.289220 6.102625 8.102246 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979283 2.255649 0.000000 9 N 7.602347 10.692847 12.806725 0.000000 10 C 3.188371 2.945577 4.382085 10.300606 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563351 2.419065 3.596580 10.368398 1.549739 13 C 4.629671 3.311499 4.123606 11.727962 1.531760 14 C 3.005466 5.364707 6.864310 10.069063 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499268 4.148115 4.289134 12.852687 2.570415 17 C 5.439416 3.597753 4.422979 12.081560 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830555 5.039001 4.737021 14.141382 3.860864 20 C 6.781786 4.584300 4.858227 13.431670 3.839634 21 C 6.057987 2.199269 1.323619 12.341984 3.506260 22 C 2.314644 6.420121 7.938153 7.768884 4.752061 23 C 7.359680 5.197162 4.985771 14.380967 4.327050 24 C 2.448461 6.701741 8.668232 5.391895 5.480411 25 C 6.427165 1.323615 1.353480 11.816372 4.038947 26 C 3.734124 7.904358 9.791082 4.832196 6.778500 27 C 2.826801 6.481430 8.616043 4.833160 5.522538 28 C 4.869354 8.763171 10.731990 3.509612 7.872059 29 C 4.210897 7.499253 9.667647 3.510463 6.815532 30 C 5.062682 8.584776 10.678233 2.592191 7.890977 31 C 6.457318 9.717808 11.828595 1.163398 9.206841 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988705 2.716210 4.209844 9.397884 2.164734 34 H 4.010814 3.298573 3.917845 11.028664 2.202754 35 H 2.762648 5.290666 7.049920 9.266136 2.817750 36 H 4.039090 5.459047 6.746859 11.019578 2.762498 37 H 3.254075 6.374640 7.829186 10.141290 3.496985 38 H 3.749036 1.948286 4.036739 9.602957 1.929582 39 H 5.196859 3.505230 4.760680 11.354461 2.707596 40 H 7.575112 5.862130 5.262876 14.999654 4.724600 41 H 7.517906 5.176189 5.465381 13.819749 4.711254 42 H 6.393840 3.227006 2.153619 12.953678 3.906302 43 H 3.358371 7.254970 8.677323 7.739144 5.765309 44 H 7.140346 2.102550 2.149266 12.004742 4.873281 45 H 4.093170 8.329399 10.067571 5.636275 7.080748 46 H 2.450281 5.710608 7.898961 5.654725 4.728220 47 H 5.836453 9.726247 11.636706 3.489861 8.858515 48 H 4.844865 7.624348 9.842499 3.491386 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485682 17 C 3.557543 3.637758 1.395858 3.607815 4.888574 18 C 3.664766 4.395267 5.858884 4.277796 2.217103 19 C 4.446224 4.371112 2.449747 4.857957 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524083 3.400154 5.990750 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073049 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515804 6.979309 5.317811 3.577567 25 C 5.569847 3.465015 4.005094 6.469056 6.135270 26 C 6.153296 6.670672 8.285591 6.582122 4.722030 27 C 5.198000 5.745975 6.965661 5.365452 4.114057 28 C 7.343014 7.795155 9.378952 7.654608 5.969862 29 C 6.559487 7.017147 8.230601 6.631981 5.499619 30 C 7.520443 7.949037 9.357852 7.679193 6.297676 31 C 8.893680 9.271025 10.651389 8.982494 7.708059 32 H 1.094942 2.808890 2.635782 2.155654 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862894 4.219211 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737769 36 H 2.169414 4.235994 2.689349 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728840 39 H 3.740340 3.883480 2.130571 3.605697 4.904354 40 H 5.163488 5.049770 3.426916 5.645039 6.478225 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966313 2.862693 3.708379 6.236788 5.562465 43 H 4.949855 5.359206 7.150854 5.830838 3.498378 44 H 6.419629 4.447749 4.797352 7.182829 6.978976 45 H 6.339491 6.861250 8.568462 6.881864 4.849370 46 H 4.542860 5.128363 6.104229 4.615524 3.705916 47 H 8.284972 8.708877 10.371850 8.626572 6.868453 48 H 7.024470 7.442807 8.469456 6.967827 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432148 4.094497 6.831749 4.141337 4.714043 22 C 6.644804 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228711 9.083719 25 C 4.595897 4.086196 7.275292 5.192034 4.733793 26 C 9.103089 9.074952 2.508354 10.470051 10.447741 27 C 8.047289 7.457067 2.478026 9.345299 8.832448 28 C 10.288504 10.054784 3.777564 11.645445 11.437862 29 C 9.363067 8.615408 3.758024 10.640935 9.976635 30 C 10.408469 9.852930 4.267242 11.726635 11.228112 31 C 11.747814 11.061669 5.696008 13.049152 12.424065 32 H 2.755002 3.850920 4.315681 3.987152 4.823609 33 H 4.123104 4.469312 3.603006 5.447138 5.719568 34 H 2.910735 4.164713 4.700107 4.191951 5.160256 35 H 4.557900 3.809596 4.073063 5.580079 4.970287 36 H 3.372662 2.980543 5.339608 4.158631 3.833324 37 H 4.559700 4.612158 4.325550 5.527746 5.568754 38 H 3.982590 2.870655 4.855551 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338927 4.593253 7.099262 3.973354 5.092383 43 H 7.563117 8.277385 2.219313 8.917085 9.545821 44 H 5.476802 4.611390 7.992615 5.951922 5.145308 45 H 9.243339 9.483319 2.740966 10.615395 10.832422 46 H 7.267111 6.483126 2.664670 8.519203 7.846965 47 H 11.230659 11.092508 4.655797 12.597282 12.474849 48 H 9.689696 8.684225 4.627762 10.909235 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847484 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848508 2.536775 9.743063 0.000000 25 C 2.089060 7.647820 5.229290 7.992561 0.000000 26 C 8.946687 3.031409 11.056982 1.403410 9.163905 27 C 7.966060 3.767667 9.666358 1.403456 7.754489 28 C 9.991040 4.412899 12.145602 2.424965 9.996007 29 C 9.120080 4.950964 10.888661 2.425607 8.716514 30 C 10.072159 5.213361 12.072664 2.799706 9.795333 31 C 11.306159 6.618454 13.332006 4.228498 10.879407 32 H 4.796133 4.234465 4.852518 5.688891 5.923525 33 H 3.248884 3.772381 6.102533 4.616805 3.889311 34 H 2.646590 4.486130 5.144087 5.965870 4.132300 35 H 6.302704 4.869319 5.724861 4.861527 6.450918 36 H 5.962115 5.803427 4.326551 6.374323 6.414018 37 H 6.875393 4.699025 5.950025 5.372815 7.496378 38 H 3.673155 5.579501 5.078936 5.530393 3.132634 39 H 4.561116 7.205004 3.375561 7.307942 4.113677 40 H 4.628849 8.526016 2.163879 9.961496 5.923750 41 H 5.526693 9.388177 2.146381 9.745327 5.212948 42 H 1.080777 6.913458 4.802087 8.234466 3.148975 43 H 7.577635 1.081162 9.804316 2.946047 8.441363 44 H 3.134277 8.478486 5.777504 8.573181 1.081169 45 H 9.129518 2.740617 11.320886 2.164256 9.571426 46 H 7.305578 4.027156 8.744235 2.147713 6.984464 47 H 10.875686 5.078808 13.146369 3.409895 10.940085 48 H 9.419771 5.892397 11.023353 3.410798 8.786344 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132631 8.076689 7.510983 8.385686 33 H 5.720991 4.889263 6.811783 6.127500 6.989198 34 H 7.010716 6.408490 8.228710 7.720512 8.544548 35 H 6.183991 4.658793 7.121711 5.839207 6.976730 36 H 7.659750 6.338566 8.713622 7.572260 8.678383 37 H 6.511597 5.577206 7.608522 6.821573 7.746672 38 H 6.870211 5.151975 7.714885 6.226492 7.437783 39 H 8.702322 6.877813 9.572994 7.942252 9.238211 40 H 11.146305 10.185179 12.371089 11.508816 12.540436 41 H 11.132321 9.362308 12.046864 10.424759 11.728063 42 H 9.267887 8.513081 10.394495 9.725309 10.605133 43 H 2.929411 4.310480 4.261211 5.311827 5.293571 44 H 9.747136 8.184659 10.470856 9.027897 10.144010 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303209 3.305284 0.000000 34 H 9.906943 2.580053 1.778741 0.000000 35 H 8.216286 3.061734 4.281751 4.724170 0.000000 36 H 9.953340 2.502550 4.741061 4.523082 1.775829 37 H 9.053001 2.485090 4.904462 4.855809 1.774381 38 H 8.602000 4.033102 2.562089 3.473269 3.482402 39 H 10.377899 4.302691 4.507414 4.623821 3.485576 40 H 13.889912 4.520848 6.126349 4.664966 6.461758 41 H 12.858347 5.800978 6.571343 6.164231 5.526213 42 H 11.887146 4.723767 3.643597 2.545261 6.708985 43 H 6.627854 5.173381 4.588812 5.251778 5.931968 44 H 11.133506 6.856809 4.778917 5.183879 7.047001 45 H 4.583454 6.843949 5.938077 7.036783 6.643082 46 H 4.598775 5.559539 4.387249 5.894430 3.816342 47 H 2.672886 8.958310 7.709220 9.076275 8.137541 48 H 2.673323 8.039364 6.611526 8.245487 6.065115 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662393 2.400291 0.000000 40 H 4.973875 6.189571 6.007237 4.954067 0.000000 41 H 4.497757 6.267656 4.736813 2.502194 4.302630 42 H 6.196083 7.014366 4.497940 5.229186 4.223834 43 H 6.849703 5.676355 6.556617 8.259969 9.370427 44 H 7.089790 8.242456 3.651736 4.471452 6.714671 45 H 7.968659 6.712056 7.407861 9.222112 11.204171 46 H 5.511426 4.978064 4.227716 5.849171 9.409810 47 H 9.698677 8.516842 8.751702 10.635858 13.286639 48 H 7.819809 7.242036 6.308691 7.905747 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431054 7.577745 0.000000 44 H 5.418925 4.165960 9.274582 0.000000 45 H 11.589062 9.329948 2.284360 10.236992 0.000000 46 H 8.332400 7.915494 4.775628 7.386218 4.298246 47 H 13.104338 11.234528 4.719090 11.424034 2.460389 48 H 10.350177 10.114534 6.331466 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213835132 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670962304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2419 763. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000833 -0.000001047 -0.000001047 2 9 0.000000651 -0.000000950 0.000000788 3 9 -0.000000590 0.000000909 0.000002147 4 8 -0.000000432 0.000000625 0.000000456 5 7 0.000000511 -0.000000357 0.000001761 6 7 0.000000185 -0.000000035 -0.000001077 7 7 -0.000000574 -0.000000191 0.000002059 8 7 -0.000000156 -0.000000546 0.000002896 9 7 -0.000000609 0.000000838 -0.000002724 10 6 -0.000000051 0.000000118 0.000000504 11 6 0.000000147 -0.000000210 -0.000000599 12 6 0.000000458 -0.000000535 0.000000985 13 6 -0.000000124 0.000000304 0.000000879 14 6 -0.000000382 0.000000467 -0.000001106 15 6 0.000000411 -0.000000914 -0.000001042 16 6 0.000000236 -0.000000241 0.000001248 17 6 -0.000000714 0.000001048 0.000001128 18 6 0.000000380 -0.000000500 -0.000001492 19 6 -0.000000047 -0.000000039 0.000001412 20 6 -0.000000828 0.000001248 0.000001640 21 6 0.000000801 -0.000000632 0.000002867 22 6 0.000000998 -0.000001687 -0.000001753 23 6 -0.000000324 0.000000740 0.000001744 24 6 0.000000123 -0.000000290 -0.000001765 25 6 0.000000525 0.000000702 0.000003616 26 6 0.000000441 -0.000000843 -0.000002372 27 6 -0.000000281 0.000000459 -0.000001444 28 6 0.000000217 -0.000000455 -0.000002527 29 6 -0.000000538 0.000000663 -0.000001789 30 6 -0.000000194 0.000000278 -0.000002274 31 6 -0.000000542 0.000000560 -0.000002483 32 1 0.000000354 -0.000000573 -0.000000475 33 1 0.000000513 -0.000000700 0.000000776 34 1 0.000000729 -0.000001154 0.000000941 35 1 -0.000000646 0.000000925 -0.000001123 36 1 -0.000000549 0.000000752 -0.000000811 37 1 -0.000000257 0.000000317 -0.000001792 38 1 -0.000000476 0.000000760 0.000001097 39 1 -0.000000937 0.000001454 0.000001091 40 1 0.000000356 -0.000000455 0.000001618 41 1 -0.000001171 0.000001832 0.000001860 42 1 0.000000825 -0.000001245 0.000002635 43 1 0.000001214 -0.000001897 -0.000001847 44 1 -0.000000415 0.000000683 0.000003558 45 1 0.000000860 -0.000001371 -0.000002496 46 1 -0.000000495 0.000000727 -0.000001179 47 1 0.000000467 -0.000000818 -0.000002903 48 1 -0.000000902 0.000001280 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003616 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000410 RMS 0.000000064 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= -1.00D-11 DEPred=-1.56D-11 R= 6.41D-01 Trust test= 6.41D-01 RLast= 4.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-1.20901505D-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= 2.00982432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002478 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 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D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 -0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17978 0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98225 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00002 -0.00002 1.88127 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 0.00000 0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.650065D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641714 2.626074 2 9 0 -3.561113 -1.002415 1.756593 3 9 0 -6.955644 -0.902775 -1.472389 4 8 0 -0.769951 0.268957 -1.209476 5 7 0 -2.130631 1.985611 0.760072 6 7 0 1.554264 -1.071629 0.258290 7 7 0 -1.849563 2.695020 -0.354470 8 7 0 -3.718502 3.485793 0.630262 9 7 0 8.607277 0.942420 -1.740285 10 6 0 -1.496287 -0.218678 -0.105497 11 6 0 -0.874462 -1.586270 0.302050 12 6 0 -1.374073 0.792766 1.062294 13 6 0 -2.971537 -0.418621 -0.465978 14 6 0 -0.802682 -2.538960 -0.892601 15 6 0 0.487238 -1.411432 0.912912 16 6 0 -3.933904 -0.794991 0.471490 17 6 0 -3.418629 -0.215434 -1.772594 18 6 0 2.653130 -0.967857 1.079333 19 6 0 -5.274814 -0.964065 0.165422 20 6 0 -4.753953 -0.374369 -2.131863 21 6 0 -3.251901 2.459104 1.323200 22 6 0 2.408400 -1.239965 2.402979 23 6 0 -5.662015 -0.746234 -1.150366 24 6 0 3.939747 -0.572670 0.493813 25 6 0 -2.830411 3.583204 -0.386454 26 6 0 5.137025 -0.648883 1.222015 27 6 0 3.977537 -0.103075 -0.828208 28 6 0 6.339021 -0.258835 0.653328 29 6 0 5.174330 0.288150 -1.408386 30 6 0 6.362767 0.213443 -0.667801 31 6 0 7.599863 0.615078 -1.259182 32 1 0 -1.534426 -2.011538 1.065261 33 1 0 -0.322365 1.061080 1.186866 34 1 0 -1.753698 0.384206 1.997451 35 1 0 -0.131600 -2.137458 -1.653276 36 1 0 -1.793617 -2.675190 -1.333726 37 1 0 -0.427003 -3.514966 -0.574556 38 1 0 -0.980847 1.219565 -1.284084 39 1 0 -2.686648 0.069175 -2.520298 40 1 0 -5.989029 -1.252784 0.927817 41 1 0 -5.091581 -0.214704 -3.150124 42 1 0 -3.676786 2.036301 2.222527 43 1 0 3.091393 -1.215966 3.240748 44 1 0 -2.896503 4.326365 -1.168931 45 1 0 5.135854 -1.027364 2.239260 46 1 0 3.050999 -0.047899 -1.389645 47 1 0 7.261736 -0.322032 1.221103 48 1 0 5.196963 0.653357 -2.430192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549444 4.266677 6.301180 0.000000 5 N 4.998496 3.459426 6.050405 2.945755 0.000000 6 N 2.562240 5.330740 8.685753 3.058347 4.814245 7 N 5.872944 4.588792 6.345544 2.789691 1.350727 8 N 7.093357 4.630054 5.844635 4.735675 2.188317 9 N 9.346143 12.809381 15.674215 9.416354 11.074416 10 C 3.816982 2.888794 5.669300 1.408588 2.451630 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594275 2.913395 6.360299 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952539 4.121667 6.393137 2.825930 4.996651 15 C 1.749683 4.155507 7.832298 2.984755 4.291445 16 C 5.232140 1.354063 3.594606 3.737410 3.326683 17 C 6.231268 3.618674 3.615665 2.750860 3.594153 18 C 2.537153 6.251136 9.942035 4.299516 5.631099 19 C 6.550696 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139678 4.562304 21 C 5.881779 3.502222 5.730206 4.167885 1.341102 22 C 1.712962 6.009104 10.139896 5.042677 5.805711 23 C 7.502193 3.595806 1.342267 4.996638 4.856276 24 C 3.976361 7.618543 11.076302 5.078463 6.592813 25 C 7.018079 5.114145 6.190380 3.988369 2.087227 26 C 4.704354 8.721718 12.391808 6.453445 7.744209 27 C 4.966228 8.020054 10.981300 4.777282 6.647929 28 C 6.078595 9.989132 13.478926 7.367909 8.762644 29 C 6.285156 9.380331 12.188464 5.947639 7.806794 30 C 6.760331 10.287828 13.389301 7.153472 8.793021 31 C 8.185126 11.673841 14.635987 8.377115 10.031862 32 H 2.798066 2.367220 6.087580 3.310515 4.052876 33 H 3.247168 3.882279 7.411393 2.563249 2.075267 34 H 3.287749 2.290738 6.384070 3.356400 2.058563 35 H 4.398908 4.967604 6.937200 2.528890 5.178810 36 H 4.822863 3.933483 5.459597 3.119508 5.120609 37 H 3.893313 4.644332 7.088921 3.852118 5.911001 38 H 5.147877 4.565160 6.343342 0.976575 2.467267 39 H 6.424909 4.494973 4.501902 2.330642 3.839624 40 H 6.968560 2.577659 2.611100 5.841445 5.040096 41 H 8.343926 5.199874 2.600570 4.761988 5.375709 42 H 5.775812 3.076405 5.748172 4.832374 2.128835 43 H 2.450049 6.819396 11.102013 6.076139 6.608584 44 H 7.960973 6.115251 6.626660 4.581094 3.128377 45 H 4.437415 8.710386 12.648960 6.960802 8.004238 46 H 4.891118 7.384439 10.043433 3.838296 5.967054 47 H 6.783149 10.857428 14.481922 8.412193 9.682682 48 H 7.108835 9.847570 12.289214 6.102620 8.102242 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979293 2.255649 0.000000 9 N 7.602347 10.692875 12.806758 0.000000 10 C 3.188374 2.945577 4.382087 10.300615 0.000000 11 C 2.483039 4.439739 5.824269 10.023411 1.556622 12 C 3.563363 2.419066 3.596581 10.368423 1.549738 13 C 4.629672 3.311498 4.123608 11.727967 1.531759 14 C 3.005462 5.364708 6.864311 10.069056 2.546435 15 C 1.297128 4.891814 6.461498 8.860875 2.528674 16 C 5.499271 4.148116 4.289140 12.852695 2.570415 17 C 5.439414 3.597748 4.422977 12.081560 2.544528 18 C 1.375640 5.978854 7.786806 6.859392 4.379812 19 C 6.830557 5.039001 4.737026 14.141388 3.860864 20 C 6.781785 4.584294 4.858225 13.431668 3.839633 21 C 6.057998 2.199269 1.323620 12.342016 3.506262 22 C 2.314644 6.420115 7.938151 7.768881 4.752058 23 C 7.359679 5.197159 4.985773 14.380968 4.327049 24 C 2.448460 6.701753 8.668248 5.391895 5.480415 25 C 6.427172 1.323615 1.353480 11.816399 4.038951 26 C 3.734120 7.904391 9.791122 4.832196 6.778509 27 C 2.826805 6.481424 8.616039 4.833159 5.522538 28 C 4.869351 8.763208 10.732033 3.509612 7.872069 29 C 4.210900 7.499255 9.667650 3.510463 6.815535 30 C 5.062682 8.584799 10.678260 2.592191 7.890985 31 C 6.457318 9.717835 11.828626 1.163398 9.206849 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988719 2.716212 4.209843 9.397915 2.164734 34 H 4.010829 3.298573 3.917844 11.028693 2.202753 35 H 2.762646 5.290665 7.049919 9.266131 2.817748 36 H 4.039088 5.459050 6.746862 11.019573 2.762500 37 H 3.254066 6.374641 7.829188 10.141273 3.496985 38 H 3.749037 1.948286 4.036739 9.602970 1.929582 39 H 5.196857 3.505222 4.760675 11.354458 2.707597 40 H 7.575114 5.862132 5.262883 14.999661 4.724600 41 H 7.517903 5.176182 5.465377 13.819743 4.711254 42 H 6.393852 3.227006 2.153619 12.953712 3.906303 43 H 3.358371 7.254960 8.677317 7.739140 5.765305 44 H 7.140352 2.102550 2.149265 12.004769 4.873285 45 H 4.093163 8.329443 10.067625 5.636276 7.080759 46 H 2.450291 5.710578 7.898933 5.654724 4.728214 47 H 5.836450 9.726295 11.636763 3.489862 8.858528 48 H 4.844869 7.624338 9.842489 3.491385 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834935 4.485683 17 C 3.557545 3.637755 1.395858 3.607816 4.888574 18 C 3.664766 4.395276 5.858884 4.277794 2.217103 19 C 4.446224 4.371111 2.449747 4.857950 5.827532 20 C 4.737414 4.794625 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400156 5.990751 5.397272 22 C 3.912928 4.498504 6.152174 4.781138 2.437327 23 C 5.073050 5.064664 2.795422 5.185887 6.520193 24 C 4.923491 5.515820 6.979311 5.317807 3.577567 25 C 5.569851 3.465016 4.005102 6.469062 6.135270 26 C 6.153292 6.670702 8.285597 6.582105 4.722027 27 C 5.198004 5.745978 6.965660 5.365461 4.114060 28 C 7.343011 7.795187 9.378958 7.654592 5.969860 29 C 6.559491 7.017156 8.230602 6.631987 5.499621 30 C 7.520443 7.949059 9.357856 7.679187 6.297675 31 C 8.893681 9.271049 10.651394 8.982488 7.708059 32 H 1.094942 2.808886 2.635786 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185114 2.616071 34 H 2.744124 1.088832 2.862892 4.219210 3.069582 35 H 2.163088 4.183810 3.525524 1.090954 2.737771 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783056 3.728835 39 H 3.740343 3.883477 2.130571 3.605703 4.904353 40 H 5.163487 5.049769 3.426916 5.645030 6.478227 41 H 5.619858 5.707830 3.426486 5.375243 7.004545 42 H 4.966314 2.862693 3.708380 6.236787 5.562469 43 H 4.949856 5.359203 7.150853 5.830840 3.498378 44 H 6.419633 4.447750 4.797360 7.182836 6.978975 45 H 6.339483 6.861288 8.568470 6.881837 4.849365 46 H 4.542869 5.128351 6.104222 4.615548 3.705922 47 H 8.284967 8.708915 10.371859 8.626549 6.868450 48 H 7.024477 7.442809 8.469454 6.967841 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750251 0.000000 19 C 1.385750 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432153 4.094496 6.831759 4.141342 4.714042 22 C 6.644808 7.241501 1.373309 8.007157 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876821 7.707783 1.467783 9.228714 9.083717 25 C 4.595907 4.086201 7.275294 5.192044 4.733799 26 C 9.103098 9.074953 2.508353 10.470058 10.447741 27 C 8.047290 7.457062 2.478026 9.345299 8.832442 28 C 10.288514 10.054785 3.777563 11.645452 11.437862 29 C 9.363069 8.615404 3.758024 10.640936 9.976630 30 C 10.408476 9.852929 4.267242 11.726640 11.228110 31 C 11.747821 11.061668 5.696007 13.049157 12.424063 32 H 2.755004 3.850926 4.315681 3.987156 4.823617 33 H 4.123103 4.469311 3.603016 5.447138 5.719567 34 H 2.910732 4.164710 4.700122 4.191947 5.160252 35 H 4.557890 3.809590 4.073062 5.580069 4.970279 36 H 3.372652 2.980548 5.339607 4.158621 3.833326 37 H 4.559697 4.612161 4.325544 5.527743 5.568756 38 H 3.982591 2.870653 4.855548 5.030652 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648182 1.083839 3.414480 41 H 3.846172 2.167108 8.856416 3.404110 1.084593 42 H 3.338931 4.593251 7.099275 3.973358 5.092380 43 H 7.563122 8.277382 2.219312 8.917091 9.545820 44 H 5.476812 4.611395 7.992616 5.951933 5.145314 45 H 9.243350 9.483321 2.740965 10.615405 10.832423 46 H 7.267107 6.483117 2.664671 8.519199 7.846957 47 H 11.230671 11.092511 4.655796 12.597292 12.474851 48 H 9.689696 8.684219 4.627762 10.909233 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847484 0.000000 23 C 4.711833 8.831852 0.000000 24 C 7.848525 2.536774 9.743063 0.000000 25 C 2.089060 7.647812 5.229299 7.992572 0.000000 26 C 8.946726 3.031410 11.056985 1.403410 9.163938 27 C 7.966059 3.767663 9.666354 1.403456 7.754480 28 C 9.991081 4.412899 12.145605 2.424964 9.996043 29 C 9.120086 4.950960 10.888659 2.425607 8.716513 30 C 10.072186 5.213359 12.072665 2.799705 9.795355 31 C 11.306189 6.618452 13.332007 4.228497 10.879432 32 H 4.796133 4.234465 4.852523 5.688890 5.923529 33 H 3.248882 3.772376 6.102532 4.616824 3.889310 34 H 2.646588 4.486139 5.144082 5.965891 4.132300 35 H 6.302703 4.869322 5.724850 4.861524 6.450922 36 H 5.962116 5.803428 4.326545 6.374320 6.414028 37 H 6.875394 4.699027 5.950024 5.372804 7.496384 38 H 3.673156 5.579491 5.078935 5.530395 3.132637 39 H 4.561112 7.204999 3.375561 7.307937 4.113679 40 H 4.628856 8.526023 2.163880 9.961501 5.923762 41 H 5.526690 9.388175 2.146381 9.745323 5.212951 42 H 1.080777 6.913463 4.802087 8.234486 3.148975 43 H 7.577632 1.081162 9.804319 2.946045 8.441350 44 H 3.134276 8.478477 5.777513 8.573190 1.081169 45 H 9.129570 2.740622 11.320890 2.164256 9.571473 46 H 7.305555 4.027152 8.744228 2.147713 6.984431 47 H 10.875739 5.078810 13.146374 3.409895 10.940135 48 H 9.419765 5.892393 11.023348 3.410798 8.786330 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810996 6.132634 8.076684 7.510986 8.385685 33 H 5.721027 4.889268 6.811821 6.127513 6.989226 34 H 7.010751 6.408498 8.228746 7.720526 8.544573 35 H 6.183976 4.658805 7.121697 5.839215 6.976726 36 H 7.659734 6.338576 8.713607 7.572268 8.678379 37 H 6.511567 5.577214 7.608493 6.821576 7.746658 38 H 6.870225 5.151968 7.714901 6.226490 7.437792 39 H 8.702320 6.877805 9.572993 7.942246 9.238208 40 H 11.146314 10.185180 12.371099 11.508818 12.540442 41 H 11.132318 9.362300 12.046861 10.424752 11.728058 42 H 9.267929 8.513083 10.394538 9.725318 10.605161 43 H 2.929415 4.310473 4.261212 5.311820 5.293567 44 H 9.747168 8.184648 10.470892 9.027893 10.144030 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303239 3.305279 0.000000 34 H 9.906970 2.580048 1.778741 0.000000 35 H 8.216281 3.061735 4.281757 4.724171 0.000000 36 H 9.953335 2.502549 4.741063 4.523078 1.775829 37 H 9.052986 2.485092 4.904463 4.855809 1.774381 38 H 8.602011 4.033101 2.562091 3.473269 3.482403 39 H 10.377896 4.302699 4.507413 4.623818 3.485574 40 H 13.889919 4.520850 6.126349 4.664963 6.461746 41 H 12.858342 5.800986 6.571342 6.164227 5.526206 42 H 11.887177 4.723767 3.643595 2.545260 6.708983 43 H 6.627850 5.173382 4.588803 5.251785 5.931972 44 H 11.133530 6.856813 4.778917 5.183879 7.047006 45 H 4.583455 6.843940 5.938122 7.036826 6.643057 46 H 4.598774 5.559547 4.387235 5.894425 3.816371 47 H 2.672886 8.958303 7.709265 9.076318 8.137521 48 H 2.673323 8.039369 6.611530 8.245493 6.065132 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978967 4.819332 0.000000 39 H 3.120416 4.662400 2.400288 0.000000 40 H 4.973861 6.189566 6.007238 4.954068 0.000000 41 H 4.497762 6.267661 4.736810 2.502193 4.302630 42 H 6.196080 7.014367 4.497941 5.229182 4.223839 43 H 6.849706 5.676359 6.556604 8.259963 9.370435 44 H 7.089802 8.242463 3.651740 4.471454 6.714683 45 H 7.968634 6.712012 7.407879 9.222111 11.204182 46 H 5.511450 4.978094 4.227693 5.849160 9.409807 47 H 9.698656 8.516803 8.751723 10.635858 13.286651 48 H 7.819825 7.242050 6.308683 7.905739 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994502 0.000000 43 H 10.431052 7.577748 0.000000 44 H 5.418930 4.165960 9.274567 0.000000 45 H 11.589060 9.330003 2.284375 10.237038 0.000000 46 H 8.332390 7.915476 4.775620 7.386181 4.298247 47 H 13.104335 11.234583 4.719094 11.424083 2.460389 48 H 10.350168 10.114531 6.331457 8.976968 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485892 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212991457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670118403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2599. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001216 -0.000002259 -0.000001375 2 9 0.000000660 -0.000000937 0.000000810 3 9 -0.000000532 0.000000923 0.000002177 4 8 -0.000000536 0.000000753 0.000000447 5 7 -0.000000049 -0.000000490 0.000002081 6 7 -0.000000034 -0.000000544 -0.000001326 7 7 0.000000743 0.000000820 0.000002552 8 7 0.000001014 0.000000063 0.000004199 9 7 -0.000000624 0.000000848 -0.000002718 10 6 0.000000055 -0.000000048 0.000000399 11 6 -0.000000027 -0.000000036 -0.000000413 12 6 0.000000389 -0.000000576 0.000001009 13 6 -0.000000263 0.000000253 0.000000974 14 6 -0.000000312 0.000000518 -0.000001116 15 6 0.000000239 0.000000066 -0.000000883 16 6 0.000000093 -0.000000217 0.000000837 17 6 -0.000000616 0.000001021 0.000001330 18 6 0.000000371 -0.000000948 -0.000001606 19 6 0.000000256 -0.000000008 0.000001612 20 6 -0.000000748 0.000001253 0.000001617 21 6 0.000000180 -0.000000866 0.000002445 22 6 0.000000783 -0.000000845 -0.000001229 23 6 -0.000000611 0.000000689 0.000001733 24 6 0.000000337 -0.000000415 -0.000001805 25 6 -0.000001040 -0.000000507 0.000002337 26 6 0.000000535 -0.000000785 -0.000002183 27 6 -0.000000385 0.000000423 -0.000001686 28 6 0.000000316 -0.000000449 -0.000002541 29 6 -0.000000402 0.000000727 -0.000001731 30 6 -0.000000213 0.000000278 -0.000002321 31 6 -0.000000517 0.000000557 -0.000002472 32 1 0.000000428 -0.000000616 -0.000000603 33 1 0.000000431 -0.000000650 0.000000737 34 1 0.000000812 -0.000001066 0.000000846 35 1 -0.000000657 0.000000901 -0.000001114 36 1 -0.000000512 0.000000783 -0.000000766 37 1 -0.000000263 0.000000324 -0.000001769 38 1 -0.000000395 0.000000668 0.000001063 39 1 -0.000000932 0.000001422 0.000001096 40 1 0.000000325 -0.000000441 0.000001554 41 1 -0.000001226 0.000001830 0.000001801 42 1 0.000000962 -0.000001139 0.000002414 43 1 0.000001233 -0.000001812 -0.000001808 44 1 -0.000000287 0.000000690 0.000003539 45 1 0.000000806 -0.000001315 -0.000002521 46 1 -0.000000553 0.000000687 -0.000001127 47 1 0.000000460 -0.000000782 -0.000002933 48 1 -0.000000908 0.000001254 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004199 RMS 0.000001228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000651 RMS 0.000000104 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= 2.59D-11 DEPred=-2.65D-11 R=-9.78D-01 Trust test=-9.78D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-3.10720338D-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= 2.00982436D-03 Quartic linear search produced a step of -0.73592. Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55250 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89407 A36 1.98363 -0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 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0.00000 1.92162 A58 2.10930 0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00001 -0.00000 0.00001 0.00518 D2 -3.12498 0.00000 0.00000 -0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00001 0.00000 -0.00001 -0.00447 D4 3.12582 -0.00000 -0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 -0.00001 0.00000 -0.00001 3.00522 D9 0.01371 -0.00000 -0.00001 0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 -0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 -0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 0.00000 -0.00000 -0.00000 -0.00001 1.94364 D14 -2.26059 0.00000 -0.00000 -0.00000 -0.00001 -2.26060 D15 -0.19207 0.00000 -0.00000 -0.00000 -0.00001 -0.19207 D16 -0.02102 -0.00000 -0.00000 0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99269 D19 0.15680 0.00000 0.00001 -0.00000 0.00000 0.15680 D20 -0.00431 -0.00000 -0.00001 0.00000 -0.00001 -0.00431 D21 3.12541 -0.00000 -0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12733 0.00000 0.00000 -0.00000 0.00000 -3.12733 D24 -0.00237 0.00000 0.00001 -0.00000 0.00001 -0.00237 D25 3.13202 -0.00000 -0.00000 0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00001 -0.00000 0.00000 0.01807 D27 -3.13185 0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00968 -0.00000 -0.00001 0.00000 -0.00001 -0.00969 D29 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D30 -0.93116 0.00000 0.00000 0.00000 0.00001 -0.93115 D31 1.22559 -0.00000 0.00000 0.00000 0.00001 1.22560 D32 -3.00741 0.00000 0.00001 0.00000 0.00001 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00001 -3.00153 D34 -0.84478 -0.00000 0.00000 0.00000 0.00001 -0.84478 D35 1.20540 0.00000 0.00001 0.00000 0.00001 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00001 1.17421 D37 -2.95223 -0.00000 0.00000 0.00000 0.00001 -2.95222 D38 -0.90205 0.00000 0.00000 0.00000 0.00001 -0.90204 D39 1.23886 0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 -0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 -0.00000 0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 -0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 0.00000 -0.88421 D46 -2.96517 0.00000 0.00000 -0.00000 0.00000 -2.96517 D47 1.20811 0.00000 0.00000 -0.00000 0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 -0.00000 0.00000 2.17977 D54 1.11598 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98225 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88127 0.00000 0.00001 0.00000 0.00002 1.88129 D64 -1.24756 -0.00000 0.00001 0.00001 0.00001 -1.24754 D65 -2.23668 0.00000 0.00001 0.00000 0.00002 -2.23666 D66 0.91767 -0.00000 0.00001 0.00001 0.00001 0.91769 D67 -0.15297 0.00000 0.00001 0.00000 0.00002 -0.15295 D68 3.00139 -0.00000 0.00001 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 -0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 -0.00000 0.00000 -0.00000 -3.13797 D72 -0.00456 -0.00000 -0.00000 0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D74 0.01875 0.00000 -0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 -0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D79 0.00301 0.00000 0.00000 -0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00001 -0.00000 0.00000 0.00315 D86 -3.12594 0.00000 -0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00001 -0.00000 0.00001 3.13003 D88 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 -0.00003 -0.00002 -0.00005 -2.96458 D90 0.17932 -0.00000 -0.00003 -0.00002 -0.00005 0.17927 D91 0.19233 -0.00000 -0.00003 -0.00002 -0.00005 0.19228 D92 -2.94701 -0.00000 -0.00003 -0.00002 -0.00005 -2.94706 D93 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 -0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 0.00000 -0.00000 -0.00000 -0.00000 0.02350 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00001 -3.12034 D105 3.13284 -0.00000 -0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.845481D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641763 2.626060 2 9 0 -3.561108 -1.002407 1.756596 3 9 0 -6.955652 -0.902754 -1.472370 4 8 0 -0.769954 0.268950 -1.209487 5 7 0 -2.130614 1.985609 0.760071 6 7 0 1.554260 -1.071633 0.258286 7 7 0 -1.849547 2.695018 -0.354471 8 7 0 -3.718481 3.485795 0.630267 9 7 0 8.607266 0.942453 -1.740271 10 6 0 -1.496285 -0.218682 -0.105504 11 6 0 -0.874465 -1.586278 0.302040 12 6 0 -1.374060 0.792760 1.062287 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802687 -2.538965 -0.892614 15 6 0 0.487235 -1.411448 0.912903 16 6 0 -3.933903 -0.794983 0.471495 17 6 0 -3.418635 -0.215432 -1.772592 18 6 0 2.653127 -0.967871 1.079330 19 6 0 -5.274815 -0.964050 0.165433 20 6 0 -4.753961 -0.374361 -2.131855 21 6 0 -3.251882 2.459104 1.323202 22 6 0 2.408397 -1.240000 2.402972 23 6 0 -5.662021 -0.746219 -1.150353 24 6 0 3.939742 -0.572673 0.493815 25 6 0 -2.830395 3.583202 -0.386454 26 6 0 5.137013 -0.648838 1.222033 27 6 0 3.977538 -0.103113 -0.828219 28 6 0 6.339008 -0.258782 0.653348 29 6 0 5.174329 0.288121 -1.408394 30 6 0 6.362760 0.213459 -0.667794 31 6 0 7.599854 0.615103 -1.259172 32 1 0 -1.534432 -2.011546 1.065249 33 1 0 -0.322350 1.061069 1.186853 34 1 0 -1.753681 0.384200 1.997446 35 1 0 -0.131600 -2.137465 -1.653285 36 1 0 -1.793622 -2.675187 -1.333743 37 1 0 -0.427017 -3.514975 -0.574571 38 1 0 -0.980843 1.219559 -1.284092 39 1 0 -2.686656 0.069172 -2.520299 40 1 0 -5.989028 -1.252764 0.927832 41 1 0 -5.091594 -0.214695 -3.150115 42 1 0 -3.676765 2.036302 2.222530 43 1 0 3.091390 -1.216016 3.240741 44 1 0 -2.896487 4.326364 -1.168930 45 1 0 5.135838 -1.027286 2.239290 46 1 0 3.051005 -0.047972 -1.389667 47 1 0 7.261718 -0.321941 1.221137 48 1 0 5.196966 0.653299 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998515 3.459424 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814231 7 N 5.872966 4.588791 6.345548 2.789692 1.350727 8 N 7.093375 4.630048 5.844633 4.735673 2.188317 9 N 9.346145 12.809367 15.674214 9.416347 11.074383 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594293 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984761 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251127 9.942034 4.299521 5.631087 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562307 21 C 5.881797 3.502215 5.730203 4.167883 1.341102 22 C 1.712961 6.009096 10.139893 5.042688 5.805712 23 C 7.502193 3.595806 1.342267 4.996637 4.856278 24 C 3.976362 7.618532 11.076302 5.078464 6.592793 25 C 7.018100 5.114139 6.190377 3.988367 2.087227 26 C 4.704354 8.721701 12.391805 6.453440 7.744167 27 C 4.966231 8.020049 10.981303 4.777287 6.647928 28 C 6.078596 9.989115 13.478923 7.367902 8.762601 29 C 6.285158 9.380324 12.188467 5.947641 7.806786 30 C 6.760332 10.287815 13.389301 7.153469 8.792992 31 C 8.185127 11.673828 14.635986 8.377110 10.031831 32 H 2.798065 2.367221 6.087574 3.310515 4.052877 33 H 3.247194 3.882279 7.411394 2.563249 2.075267 34 H 3.287761 2.290738 6.384073 3.356400 2.058564 35 H 4.398899 4.967612 6.937213 2.528890 5.178811 36 H 4.822857 3.933496 5.459605 3.119499 5.120609 37 H 3.893297 4.644337 7.088923 3.852118 5.911001 38 H 5.147895 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839628 40 H 6.968556 2.577659 2.611099 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775826 3.076397 5.748168 4.832372 2.128835 43 H 2.450048 6.819387 11.102009 6.076152 6.608589 44 H 7.960995 6.115245 6.626656 4.581091 3.128377 45 H 4.437414 8.710366 12.648956 6.960795 8.004184 46 H 4.891121 7.384440 10.043439 3.838310 5.967076 47 H 6.783149 10.857408 14.481917 8.412183 9.682627 48 H 7.108838 9.847567 12.289219 6.102624 8.102245 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602346 10.692842 12.806720 0.000000 10 C 3.188369 2.945578 4.382085 10.300604 0.000000 11 C 2.483039 4.439740 5.824267 10.023410 1.556622 12 C 3.563347 2.419065 3.596580 10.368396 1.549739 13 C 4.629670 3.311500 4.123606 11.727960 1.531760 14 C 3.005467 5.364708 6.864310 10.069063 2.546435 15 C 1.297128 4.891815 6.461495 8.860874 2.528675 16 C 5.499267 4.148117 4.289135 12.852686 2.570415 17 C 5.439415 3.597753 4.422977 12.081558 2.544528 18 C 1.375640 5.978846 7.786795 6.859393 4.379810 19 C 6.830554 5.039003 4.737021 14.141381 3.860864 20 C 6.781786 4.584300 4.858225 13.431669 3.839634 21 C 6.057983 2.199269 1.323620 12.341981 3.506260 22 C 2.314644 6.420120 7.938152 7.768884 4.752061 23 C 7.359679 5.197163 4.985770 14.380966 4.327050 24 C 2.448460 6.701735 8.668227 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816365 4.038949 26 C 3.734124 7.904351 9.791075 4.832196 6.778498 27 C 2.826800 6.481427 8.616040 4.833160 5.522537 28 C 4.869354 8.763165 10.731983 3.509612 7.872057 29 C 4.210896 7.499249 9.667644 3.510463 6.815531 30 C 5.062682 8.584771 10.678228 2.592191 7.890976 31 C 6.457318 9.717803 11.828590 1.163398 9.206839 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988699 2.716210 4.209844 9.397882 2.164734 34 H 4.010811 3.298573 3.917845 11.028663 2.202753 35 H 2.762649 5.290667 7.049921 9.266135 2.817751 36 H 4.039091 5.459048 6.746860 11.019577 2.762498 37 H 3.254078 6.374641 7.829186 10.141291 3.496985 38 H 3.749032 1.948286 4.036738 9.602954 1.929582 39 H 5.196859 3.505229 4.760677 11.354459 2.707596 40 H 7.575111 5.862132 5.262877 14.999652 4.724601 41 H 7.517906 5.176189 5.465378 13.819747 4.711254 42 H 6.393836 3.227006 2.153619 12.953676 3.906301 43 H 3.358371 7.254970 8.677324 7.739145 5.765310 44 H 7.140341 2.102550 2.149265 12.004733 4.873283 45 H 4.093171 8.329391 10.067563 5.636275 7.080746 46 H 2.450280 5.710607 7.898961 5.654725 4.728220 47 H 5.836453 9.726239 11.636698 3.489862 8.858513 48 H 4.844864 7.624346 9.842497 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802083 2.524082 3.400153 5.990750 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317812 3.577567 25 C 5.569848 3.465015 4.005098 6.469059 6.135269 26 C 6.153296 6.670667 8.285589 6.582124 4.722031 27 C 5.198000 5.745973 6.965660 5.365452 4.114057 28 C 7.343014 7.795151 9.378950 7.654609 5.969862 29 C 6.559487 7.017145 8.230600 6.631981 5.499619 30 C 7.520442 7.949035 9.357851 7.679193 6.297675 31 C 8.893680 9.271023 10.651388 8.982494 7.708058 32 H 1.094942 2.808889 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183809 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163487 5.049770 3.426916 5.645039 6.478224 41 H 5.619856 5.707832 3.426486 5.375245 7.004546 42 H 4.966312 2.862693 3.708376 6.236787 5.562463 43 H 4.949855 5.359206 7.150854 5.830837 3.498378 44 H 6.419631 4.447749 4.797357 7.182833 6.978975 45 H 6.339492 6.861245 8.568460 6.881866 4.849371 46 H 4.542859 5.128363 6.104228 4.615522 3.705916 47 H 8.284972 8.708872 10.371848 8.626573 6.868453 48 H 7.024470 7.442807 8.469456 6.967825 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432148 4.094495 6.831746 4.141337 4.714041 22 C 6.644804 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228709 9.083719 25 C 4.595902 4.086199 7.275286 5.192039 4.733797 26 C 9.103087 9.074951 2.508354 10.470049 10.447740 27 C 8.047288 7.457066 2.478026 9.345298 8.832447 28 C 10.288502 10.054783 3.777564 11.645443 11.437861 29 C 9.363066 8.615407 3.758024 10.640934 9.976634 30 C 10.408468 9.852929 4.267242 11.726634 11.228112 31 C 11.747813 11.061667 5.696008 13.049150 12.424063 32 H 2.755001 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191949 5.160255 35 H 4.557901 3.809599 4.073063 5.580081 4.970290 36 H 3.372662 2.980545 5.339609 4.158632 3.833326 37 H 4.559700 4.612160 4.325553 5.527746 5.568756 38 H 3.982591 2.870656 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338925 4.593249 7.099259 3.973352 5.092378 43 H 7.563117 8.277385 2.219313 8.917085 9.545822 44 H 5.476808 4.611394 7.992609 5.951929 5.145313 45 H 9.243337 9.483318 2.740966 10.615394 10.832422 46 H 7.267110 6.483125 2.664670 8.519203 7.846965 47 H 11.230657 11.092506 4.655797 12.597280 12.474848 48 H 9.689695 8.684224 4.627762 10.909234 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711830 8.831850 0.000000 24 C 7.848503 2.536775 9.743062 0.000000 25 C 2.089060 7.647818 5.229296 7.992554 0.000000 26 C 8.946681 3.031408 11.056981 1.403410 9.163896 27 C 7.966058 3.767667 9.666357 1.403456 7.754484 28 C 9.991034 4.412899 12.145601 2.424965 9.995998 29 C 9.120077 4.950964 10.888660 2.425607 8.716509 30 C 10.072155 5.213361 12.072663 2.799706 9.795326 31 C 11.306155 6.618454 13.332005 4.228497 10.879400 32 H 4.796132 4.234464 4.852518 5.688891 5.923527 33 H 3.248884 3.772379 6.102533 4.616800 3.889311 34 H 2.646589 4.486131 5.144085 5.965868 4.132301 35 H 6.302704 4.869318 5.724863 4.861527 6.450922 36 H 5.962115 5.803427 4.326552 6.374323 6.414022 37 H 6.875392 4.699025 5.950025 5.372818 7.496381 38 H 3.673155 5.579500 5.078937 5.530390 3.132635 39 H 4.561113 7.205005 3.375561 7.307941 4.113679 40 H 4.628850 8.526016 2.163879 9.961495 5.923756 41 H 5.526690 9.388178 2.146381 9.745327 5.212951 42 H 1.080777 6.913458 4.802083 8.234463 3.148975 43 H 7.577636 1.081162 9.804316 2.946047 8.441361 44 H 3.134277 8.478484 5.777510 8.573174 1.081169 45 H 9.129511 2.740616 11.320885 2.164256 9.571416 46 H 7.305578 4.027157 8.744234 2.147713 6.984463 47 H 10.875679 5.078808 13.146368 3.409895 10.940075 48 H 9.419770 5.892398 11.023352 3.410798 8.786342 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811001 6.132630 8.076689 7.510982 8.385686 33 H 5.720985 4.889261 6.811778 6.127499 6.989196 34 H 7.010713 6.408489 8.228708 7.720512 8.544546 35 H 6.183992 4.658792 7.121712 5.839206 6.976729 36 H 7.659751 6.338565 8.713622 7.572259 8.678383 37 H 6.511601 5.577207 7.608526 6.821574 7.746675 38 H 6.870207 5.151973 7.714880 6.226490 7.437780 39 H 8.702321 6.877812 9.572993 7.942252 9.238210 40 H 11.146303 10.185178 12.371088 11.508815 12.540434 41 H 11.132320 9.362308 12.046864 10.424758 11.728062 42 H 9.267883 8.513079 10.394491 9.725308 10.605130 43 H 2.929410 4.310481 4.261211 5.311828 5.293571 44 H 9.747126 8.184654 10.470846 9.027891 10.144002 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303207 3.305283 0.000000 34 H 9.906941 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281751 4.724170 0.000000 36 H 9.953339 2.502550 4.741060 4.523081 1.775829 37 H 9.053003 2.485090 4.904462 4.855808 1.774381 38 H 8.601997 4.033101 2.562089 3.473269 3.482403 39 H 10.377898 4.302692 4.507413 4.623820 3.485581 40 H 13.889911 4.520847 6.126349 4.664965 6.461759 41 H 12.858346 5.800979 6.571343 6.164229 5.526218 42 H 11.887144 4.723766 3.643598 2.545261 6.708984 43 H 6.627854 5.173381 4.588812 5.251779 5.931967 44 H 11.133497 6.856811 4.778917 5.183879 7.047006 45 H 4.583454 6.843950 5.938070 7.036779 6.643083 46 H 4.598774 5.559538 4.387249 5.894431 3.816340 47 H 2.672886 8.958310 7.709214 9.076272 8.137541 48 H 2.673323 8.039363 6.611526 8.245487 6.065113 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819332 0.000000 39 H 3.120406 4.662396 2.400291 0.000000 40 H 4.973875 6.189570 6.007238 4.954067 0.000000 41 H 4.497760 6.267659 4.736813 2.502194 4.302630 42 H 6.196081 7.014364 4.497940 5.229182 4.223832 43 H 6.849703 5.676355 6.556617 8.259970 9.370427 44 H 7.089794 8.242460 3.651738 4.471455 6.714678 45 H 7.968662 6.712061 7.407856 9.222111 11.204170 46 H 5.511424 4.978064 4.227715 5.849171 9.409810 47 H 9.698678 8.516846 8.751697 10.635857 13.286637 48 H 7.819807 7.242036 6.308690 7.905746 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994501 0.000000 43 H 10.431055 7.577747 0.000000 44 H 5.418930 4.165960 9.274581 0.000000 45 H 11.589062 9.329943 2.284358 10.236981 0.000000 46 H 8.332399 7.915494 4.775630 7.386216 4.298246 47 H 13.104337 11.234523 4.719089 11.424022 2.460388 48 H 10.350176 10.114534 6.331467 8.976983 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215661149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672788302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2329 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3165. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001098 -0.000001554 -0.000001302 2 9 0.000000656 -0.000000939 0.000000785 3 9 -0.000000635 0.000000908 0.000002136 4 8 -0.000000432 0.000000688 0.000000470 5 7 0.000000081 -0.000000440 0.000002020 6 7 0.000000122 -0.000000308 -0.000001305 7 7 0.000000163 0.000000230 0.000002345 8 7 0.000000478 -0.000000287 0.000003603 9 7 -0.000000704 0.000000817 -0.000002675 10 6 -0.000000150 0.000000022 0.000000563 11 6 0.000000088 -0.000000119 -0.000000572 12 6 0.000000472 -0.000000601 0.000001003 13 6 -0.000000251 0.000000271 0.000000866 14 6 -0.000000392 0.000000521 -0.000001092 15 6 0.000000155 -0.000000504 -0.000000794 16 6 0.000000282 -0.000000195 0.000000962 17 6 -0.000000543 0.000001028 0.000001369 18 6 0.000000558 -0.000000716 -0.000001349 19 6 0.000000070 -0.000000034 0.000001522 20 6 -0.000000781 0.000001268 0.000001557 21 6 0.000000617 -0.000000707 0.000002532 22 6 0.000000807 -0.000001277 -0.000001554 23 6 -0.000000439 0.000000699 0.000001836 24 6 0.000000193 -0.000000346 -0.000001821 25 6 -0.000000386 0.000000166 0.000002959 26 6 0.000000422 -0.000000841 -0.000002308 27 6 -0.000000327 0.000000436 -0.000001470 28 6 0.000000232 -0.000000536 -0.000002385 29 6 -0.000000661 0.000000720 -0.000001856 30 6 -0.000000332 0.000000239 -0.000002216 31 6 -0.000000140 0.000000682 -0.000002673 32 1 0.000000432 -0.000000604 -0.000000532 33 1 0.000000449 -0.000000661 0.000000756 34 1 0.000000779 -0.000001075 0.000000844 35 1 -0.000000651 0.000000914 -0.000001134 36 1 -0.000000515 0.000000756 -0.000000791 37 1 -0.000000247 0.000000299 -0.000001794 38 1 -0.000000441 0.000000743 0.000001053 39 1 -0.000000972 0.000001435 0.000001074 40 1 0.000000342 -0.000000447 0.000001590 41 1 -0.000001206 0.000001833 0.000001808 42 1 0.000000910 -0.000001181 0.000002496 43 1 0.000001203 -0.000001857 -0.000001865 44 1 -0.000000358 0.000000698 0.000003539 45 1 0.000000858 -0.000001369 -0.000002516 46 1 -0.000000524 0.000000735 -0.000001177 47 1 0.000000507 -0.000000813 -0.000002912 48 1 -0.000000885 0.000001300 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003603 RMS 0.000001212 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 0.000000047 Search for a local minimum. Step number 184 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 184 DE= -3.68D-11 DEPred=-2.85D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-3.62811925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000229 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.106974D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641745 2.626067 2 9 0 -3.561106 -1.002403 1.756600 3 9 0 -6.955654 -0.902768 -1.472364 4 8 0 -0.769955 0.268942 -1.209491 5 7 0 -2.130616 1.985612 0.760056 6 7 0 1.554261 -1.071635 0.258288 7 7 0 -1.849551 2.695013 -0.354492 8 7 0 -3.718476 3.485806 0.630251 9 7 0 8.607268 0.942459 -1.740264 10 6 0 -1.496286 -0.218684 -0.105505 11 6 0 -0.874465 -1.586277 0.302047 12 6 0 -1.374062 0.792765 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802687 -2.538971 -0.892602 15 6 0 0.487235 -1.411443 0.912909 16 6 0 -3.933903 -0.794985 0.471498 17 6 0 -3.418637 -0.215444 -1.772592 18 6 0 2.653127 -0.967867 1.079332 19 6 0 -5.274815 -0.964055 0.165438 20 6 0 -4.753963 -0.374376 -2.131853 21 6 0 -3.251878 2.459117 1.323190 22 6 0 2.408397 -1.239983 2.402977 23 6 0 -5.662022 -0.746230 -1.150348 24 6 0 3.939743 -0.572672 0.493817 25 6 0 -2.830397 3.583199 -0.386479 26 6 0 5.137023 -0.648904 1.222013 27 6 0 3.977530 -0.103048 -0.828195 28 6 0 6.339018 -0.258845 0.653330 29 6 0 5.174321 0.288187 -1.408368 30 6 0 6.362761 0.213462 -0.667789 31 6 0 7.599855 0.615108 -1.259166 32 1 0 -1.534431 -2.011542 1.065258 33 1 0 -0.322353 1.061076 1.186845 34 1 0 -1.753684 0.384211 1.997441 35 1 0 -0.131602 -2.137474 -1.653276 36 1 0 -1.793622 -2.675197 -1.333729 37 1 0 -0.427014 -3.514978 -0.574553 38 1 0 -0.980845 1.219551 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989027 -1.252766 0.927839 41 1 0 -5.091597 -0.214715 -3.150113 42 1 0 -3.676758 2.036324 2.222524 43 1 0 3.091390 -1.215986 3.240746 44 1 0 -2.896490 4.326355 -1.168960 45 1 0 5.135854 -1.027408 2.239249 46 1 0 3.050989 -0.047859 -1.389627 47 1 0 7.261736 -0.322056 1.221100 48 1 0 5.196951 0.653416 -2.430166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459427 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058350 4.814235 7 N 5.872965 4.588792 6.345546 2.789690 1.350727 8 N 7.093373 4.630059 5.844646 4.735677 2.188316 9 N 9.346143 12.809366 15.674220 9.416351 11.074382 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594292 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121673 6.393144 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984761 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231272 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251126 9.942035 4.299523 5.631090 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139678 4.562305 21 C 5.881795 3.502226 5.730214 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076303 5.078467 6.592796 25 C 7.018099 5.114143 6.190378 3.988367 2.087227 26 C 4.704354 8.721708 12.391810 6.453452 7.744201 27 C 4.966228 8.020039 10.981302 4.777277 6.647893 28 C 6.078595 9.989121 13.478928 7.367914 8.762630 29 C 6.285156 9.380316 12.188468 5.947633 7.806755 30 C 6.760330 10.287814 13.389304 7.153472 8.792992 31 C 8.185126 11.673827 14.635991 8.377113 10.031830 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563250 2.075267 34 H 3.287762 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967609 6.937212 2.528889 5.178810 36 H 4.822857 3.933493 5.459606 3.119500 5.120609 37 H 3.893299 4.644335 7.088924 3.852117 5.911001 38 H 5.147895 4.565161 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040097 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775824 3.076413 5.748183 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076150 6.608586 44 H 7.960994 6.115249 6.626657 4.581091 3.128377 45 H 4.437414 8.710378 12.648959 6.960813 8.004242 46 H 4.891117 7.384422 10.043436 3.838284 5.967007 47 H 6.783150 10.857418 14.481924 8.412200 9.682674 48 H 7.108834 9.847553 12.289219 6.102609 8.102191 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602348 10.692842 12.806713 0.000000 10 C 3.188371 2.945576 4.382090 10.300607 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563351 2.419065 3.596581 10.368395 1.549739 13 C 4.629671 3.311498 4.123615 11.727964 1.531760 14 C 3.005466 5.364706 6.864316 10.069068 2.546435 15 C 1.297128 4.891815 6.461497 8.860876 2.528675 16 C 5.499267 4.148116 4.289147 12.852687 2.570415 17 C 5.439417 3.597749 4.422986 12.081564 2.544528 18 C 1.375641 5.978850 7.786796 6.859393 4.379811 19 C 6.830555 5.039002 4.737035 14.141384 3.860864 20 C 6.781788 4.584296 4.858236 13.431675 3.839634 21 C 6.057986 2.199269 1.323619 12.341975 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359680 5.197161 4.985783 14.380971 4.327049 24 C 2.448461 6.701740 8.668228 5.391895 5.480411 25 C 6.427164 1.323615 1.353480 11.816363 4.038949 26 C 3.734119 7.904388 9.791111 4.832196 6.778509 27 C 2.826807 6.481389 8.615999 4.833160 5.522527 28 C 4.869351 8.763198 10.732014 3.509613 7.872067 29 C 4.210901 7.499216 9.667604 3.510464 6.815524 30 C 5.062683 8.584772 10.678224 2.592191 7.890978 31 C 6.457319 9.717804 11.828585 1.163398 9.206841 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988704 2.716211 4.209841 9.397881 2.164735 34 H 4.010816 3.298573 3.917844 11.028663 2.202753 35 H 2.762648 5.290664 7.049925 9.266143 2.817750 36 H 4.039091 5.459046 6.746868 11.019584 2.762498 37 H 3.254075 6.374639 7.829192 10.141296 3.496985 38 H 3.749036 1.948284 4.036741 9.602957 1.929583 39 H 5.196862 3.505224 4.760683 11.354466 2.707596 40 H 7.575111 5.862132 5.262891 14.999654 4.724600 41 H 7.517909 5.176184 5.465388 13.819755 4.711254 42 H 6.393840 3.227006 2.153618 12.953668 3.906307 43 H 3.358371 7.254967 8.677315 7.739138 5.765308 44 H 7.140345 2.102550 2.149265 12.004732 4.873283 45 H 4.093161 8.329453 10.067628 5.636277 7.080762 46 H 2.450293 5.710529 7.898882 5.654725 4.728198 47 H 5.836449 9.726291 11.636750 3.489862 8.858528 48 H 4.844871 7.624285 9.842429 3.491386 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164651 3.069651 1.395225 3.834940 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395267 5.858884 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857956 5.827529 20 C 4.737413 4.794625 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912929 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185893 6.520192 24 C 4.923491 5.515804 6.979309 5.317812 3.577567 25 C 5.569849 3.465015 4.005100 6.469059 6.135270 26 C 6.153291 6.670694 8.285597 6.582105 4.722027 27 C 5.198006 5.745947 6.965655 5.365476 4.114060 28 C 7.343011 7.795174 9.378958 7.654595 5.969860 29 C 6.559493 7.017123 8.230596 6.632002 5.499622 30 C 7.520444 7.949035 9.357853 7.679197 6.297676 31 C 8.893682 9.271023 10.651391 8.982499 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744124 1.088832 2.862891 4.219210 3.069577 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163486 5.049769 3.426916 5.645037 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004547 42 H 4.966318 2.862693 3.708388 6.236795 5.562466 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419631 4.447749 4.797358 7.182832 6.978975 45 H 6.339481 6.861290 8.568471 6.881830 4.849363 46 H 4.542871 5.128311 6.104215 4.615570 3.705923 47 H 8.284967 8.708907 10.371859 8.626550 6.868450 48 H 7.024479 7.442769 8.469447 6.967861 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750255 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432159 4.094502 6.831747 4.141349 4.714050 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876815 7.707787 1.467783 9.228710 9.083721 25 C 4.595905 4.086199 7.275290 5.192042 4.733797 26 C 9.103093 9.074958 2.508353 10.470054 10.447746 27 C 8.047282 7.457064 2.478026 9.345294 8.832446 28 C 10.288509 10.054791 3.777563 11.645449 11.437868 29 C 9.363060 8.615407 3.758024 10.640931 9.976635 30 C 10.408469 9.852933 4.267242 11.726636 11.228116 31 C 11.747814 11.061673 5.696008 13.049153 12.424069 32 H 2.755000 3.850921 4.315681 3.987151 4.823611 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910732 4.164709 4.700109 4.191947 5.160252 35 H 4.557898 3.809599 4.073063 5.580079 4.970290 36 H 3.372661 2.980547 5.339608 4.158631 3.833328 37 H 4.559699 4.612162 4.325550 5.527746 5.568757 38 H 3.982592 2.870655 4.855551 5.030654 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338941 4.593259 7.099260 3.973369 5.092391 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476810 4.611393 7.992613 5.951931 5.145312 45 H 9.243347 9.483326 2.740964 10.615401 10.832427 46 H 7.267097 6.483117 2.664671 8.519193 7.846961 47 H 11.230667 11.092517 4.655797 12.597289 12.474857 48 H 9.689686 8.684220 4.627762 10.909228 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711840 8.831850 0.000000 24 C 7.848504 2.536774 9.743064 0.000000 25 C 2.089060 7.647817 5.229297 7.992558 0.000000 26 C 8.946713 3.031411 11.056986 1.403410 9.163936 27 C 7.966020 3.767662 9.666355 1.403456 7.754444 28 C 9.991061 4.412899 12.145606 2.424964 9.996033 29 C 9.120042 4.950959 10.888660 2.425607 8.716471 30 C 10.072151 5.213358 12.072666 2.799705 9.795326 31 C 11.306150 6.618451 13.332009 4.228497 10.879399 32 H 4.796138 4.234464 4.852518 5.688890 5.923528 33 H 3.248881 3.772379 6.102532 4.616804 3.889311 34 H 2.646588 4.486133 5.144082 5.965872 4.132300 35 H 6.302708 4.869320 5.724862 4.861528 6.450920 36 H 5.962122 5.803428 4.326553 6.374324 6.414024 37 H 6.875398 4.699026 5.950026 5.372815 7.496382 38 H 3.673157 5.579501 5.078937 5.530393 3.132635 39 H 4.561118 7.205006 3.375561 7.307945 4.113677 40 H 4.628862 8.526014 2.163880 9.961494 5.923760 41 H 5.526698 9.388179 2.146381 9.745330 5.212950 42 H 1.080777 6.913455 4.802098 8.234463 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478484 5.777511 8.573178 1.081169 45 H 9.129571 2.740624 11.320891 2.164255 9.571483 46 H 7.305507 4.027150 8.744229 2.147713 6.984382 47 H 10.875726 5.078811 13.146376 3.409895 10.940131 48 H 9.419710 5.892391 11.023350 3.410798 8.786274 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132636 8.076684 7.510987 8.385686 33 H 5.721018 4.889229 6.811805 6.127472 6.989196 34 H 7.010739 6.408467 8.228729 7.720493 8.544547 35 H 6.183974 4.658820 7.121699 5.839232 6.976735 36 H 7.659734 6.338589 8.713610 7.572281 8.678387 37 H 6.511570 5.577240 7.608501 6.821603 7.746676 38 H 6.870229 5.151951 7.714901 6.226472 7.437782 39 H 8.702329 6.877811 9.573002 7.942253 9.238216 40 H 11.146307 10.185173 12.371092 11.508811 12.540435 41 H 11.132326 9.362309 12.046870 10.424762 11.728068 42 H 9.267912 8.513044 10.394515 9.725274 10.605125 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747168 8.184612 10.470884 9.027852 10.144003 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305283 0.000000 34 H 9.906942 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281752 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855810 1.774381 38 H 8.601999 4.033102 2.562091 3.473269 3.482402 39 H 10.377905 4.302694 4.507414 4.623818 3.485581 40 H 13.889912 4.520846 6.126348 4.664962 6.461756 41 H 12.858353 5.800980 6.571343 6.164227 5.526218 42 H 11.887137 4.723774 3.643593 2.545260 6.708990 43 H 6.627848 5.173382 4.588808 5.251779 5.931970 44 H 11.133497 6.856812 4.778917 5.183878 7.047004 45 H 4.583456 6.843938 5.938126 7.036823 6.643048 46 H 4.598775 5.559549 4.387184 5.894387 3.816397 47 H 2.672886 8.958303 7.709256 9.076305 8.137519 48 H 2.673323 8.039372 6.611480 8.245454 6.065155 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400290 0.000000 40 H 4.973873 6.189570 6.007239 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497943 5.229189 4.223850 43 H 6.849705 5.676358 6.556614 8.259970 9.370425 44 H 7.089795 8.242459 3.651737 4.471452 6.714681 45 H 7.968627 6.712004 7.407890 9.222119 11.204176 46 H 5.511469 4.978128 4.227665 5.849164 9.409800 47 H 9.698656 8.516806 8.751727 10.635868 13.286645 48 H 7.819844 7.242085 6.308656 7.905744 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418928 4.165960 9.274576 0.000000 45 H 11.589066 9.329998 2.284380 10.237051 0.000000 46 H 8.332398 7.915430 4.775616 7.386132 4.298246 47 H 13.104345 11.234565 4.719095 11.424083 2.460390 48 H 10.350179 10.114478 6.331453 8.976910 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213195515 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670322783 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2262. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3181 2891. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2262. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2391 720. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000866 -0.000001394 -0.000001042 2 9 0.000000680 -0.000000969 0.000000907 3 9 -0.000000395 0.000000935 0.000002200 4 8 -0.000000440 0.000000636 0.000000541 5 7 0.000000564 -0.000000410 0.000002089 6 7 -0.000000096 -0.000000118 -0.000001098 7 7 -0.000000426 0.000000141 0.000001956 8 7 0.000000073 -0.000000584 0.000003197 9 7 -0.000000700 0.000000813 -0.000002689 10 6 0.000000140 0.000000124 0.000000286 11 6 0.000000087 -0.000000225 -0.000000447 12 6 0.000000398 -0.000000646 0.000001039 13 6 -0.000000101 0.000000283 0.000001037 14 6 -0.000000331 0.000000534 -0.000001124 15 6 0.000000677 -0.000000584 -0.000001181 16 6 -0.000000024 -0.000000219 0.000001030 17 6 -0.000000773 0.000001031 0.000001044 18 6 0.000000175 -0.000000634 -0.000001784 19 6 0.000000150 -0.000000026 0.000001507 20 6 -0.000000794 0.000001259 0.000001658 21 6 0.000000427 -0.000000595 0.000002751 22 6 0.000000939 -0.000001534 -0.000001493 23 6 -0.000000584 0.000000699 0.000001690 24 6 0.000000266 -0.000000303 -0.000001743 25 6 0.000000325 0.000000602 0.000003280 26 6 0.000000539 -0.000000777 -0.000002249 27 6 -0.000000311 0.000000416 -0.000001669 28 6 0.000000275 -0.000000419 -0.000002610 29 6 -0.000000419 0.000000676 -0.000001739 30 6 -0.000000289 0.000000250 -0.000002253 31 6 -0.000000471 0.000000579 -0.000002478 32 1 0.000000364 -0.000000590 -0.000000530 33 1 0.000000497 -0.000000701 0.000000730 34 1 0.000000791 -0.000001118 0.000000964 35 1 -0.000000660 0.000000908 -0.000001114 36 1 -0.000000548 0.000000765 -0.000000795 37 1 -0.000000269 0.000000335 -0.000001774 38 1 -0.000000502 0.000000662 0.000001121 39 1 -0.000000923 0.000001450 0.000001073 40 1 0.000000334 -0.000000443 0.000001576 41 1 -0.000001176 0.000001829 0.000001851 42 1 0.000000917 -0.000001228 0.000002587 43 1 0.000001260 -0.000001905 -0.000001753 44 1 -0.000000376 0.000000664 0.000003567 45 1 0.000000835 -0.000001327 -0.000002494 46 1 -0.000000521 0.000000691 -0.000001134 47 1 0.000000455 -0.000000790 -0.000002911 48 1 -0.000000906 0.000001256 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000058 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= 6.28D-11 DEPred=-2.11D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-5.49037570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.781198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641743 2.626065 2 9 0 -3.561111 -1.002407 1.756595 3 9 0 -6.955648 -0.902758 -1.472380 4 8 0 -0.769952 0.268952 -1.209482 5 7 0 -2.130620 1.985608 0.760075 6 7 0 1.554262 -1.071635 0.258286 7 7 0 -1.849554 2.695018 -0.354467 8 7 0 -3.718490 3.485791 0.630271 9 7 0 8.607270 0.942441 -1.740276 10 6 0 -1.496285 -0.218681 -0.105501 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374064 0.792760 1.062291 13 6 0 -2.971537 -0.418619 -0.465979 14 6 0 -0.802686 -2.538963 -0.892611 15 6 0 0.487236 -1.411444 0.912905 16 6 0 -3.933904 -0.794984 0.471492 17 6 0 -3.418631 -0.215433 -1.772594 18 6 0 2.653127 -0.967866 1.079330 19 6 0 -5.274815 -0.964052 0.165428 20 6 0 -4.753956 -0.374363 -2.131860 21 6 0 -3.251888 2.459101 1.323206 22 6 0 2.408397 -1.239985 2.402975 23 6 0 -5.662018 -0.746222 -1.150359 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830404 3.583201 -0.386450 26 6 0 5.137016 -0.648849 1.222028 27 6 0 3.977539 -0.103106 -0.828219 28 6 0 6.339011 -0.258794 0.653343 29 6 0 5.174330 0.288124 -1.408394 30 6 0 6.362762 0.213452 -0.667797 31 6 0 7.599857 0.615094 -1.259176 32 1 0 -1.534430 -2.011545 1.065252 33 1 0 -0.322355 1.061072 1.186858 34 1 0 -1.753684 0.384200 1.997450 35 1 0 -0.131601 -2.137462 -1.653283 36 1 0 -1.793621 -2.675187 -1.333738 37 1 0 -0.427012 -3.514972 -0.574568 38 1 0 -0.980844 1.219561 -1.284088 39 1 0 -2.686651 0.069172 -2.520299 40 1 0 -5.989030 -1.252766 0.927825 41 1 0 -5.091587 -0.214697 -3.150120 42 1 0 -3.676771 2.036297 2.222534 43 1 0 3.091389 -1.215992 3.240744 44 1 0 -2.896497 4.326363 -1.168926 45 1 0 5.135842 -1.027303 2.239283 46 1 0 3.051004 -0.047959 -1.389664 47 1 0 7.261723 -0.321962 1.221128 48 1 0 5.196967 0.653307 -2.430209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549451 4.266677 6.301179 0.000000 5 N 4.998503 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058347 4.814238 7 N 5.872955 4.588786 6.345543 2.789693 1.350728 8 N 7.093363 4.630042 5.844629 4.735675 2.188317 9 N 9.346144 12.809373 15.674213 9.416349 11.074396 10 C 3.816987 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594282 2.913393 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121675 6.393141 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251131 9.942034 4.299517 5.631090 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881785 3.502211 5.730203 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042681 5.805708 23 C 7.502193 3.595806 1.342267 4.996637 4.856277 24 C 3.976362 7.618537 11.076301 5.078462 6.592800 25 C 7.018088 5.114135 6.190373 3.988369 2.087228 26 C 4.704354 8.721708 12.391805 6.453439 7.744178 27 C 4.966230 8.020053 10.981301 4.777285 6.647933 28 C 6.078596 9.989121 13.478923 7.367902 8.762613 29 C 6.285158 9.380329 12.188465 5.947640 7.806793 30 C 6.760332 10.287821 13.389300 7.153469 8.793003 31 C 8.185127 11.673834 14.635985 8.377111 10.031843 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563248 2.075267 34 H 3.287751 2.290738 6.384075 3.356400 2.058564 35 H 4.398903 4.967611 6.937208 2.528890 5.178811 36 H 4.822860 3.933494 5.459602 3.119502 5.120609 37 H 3.893306 4.644338 7.088922 3.852117 5.911001 38 H 5.147886 4.565158 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839629 40 H 6.968558 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375713 42 H 5.775814 3.076394 5.748171 4.832373 2.128835 43 H 2.450049 6.819390 11.102010 6.076144 6.608581 44 H 7.960984 6.115241 6.626650 4.581094 3.128377 45 H 4.437414 8.710373 12.648956 6.960794 8.004196 46 H 4.891120 7.384442 10.043437 3.838307 5.967076 47 H 6.783149 10.857415 14.481918 8.412184 9.682642 48 H 7.108837 9.847570 12.289216 6.102624 8.102251 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692856 12.806736 0.000000 10 C 3.188371 2.945577 4.382085 10.300608 0.000000 11 C 2.483038 4.439740 5.824267 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368405 1.549739 13 C 4.629670 3.311497 4.123605 11.727962 1.531760 14 C 3.005464 5.364708 6.864309 10.069061 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499269 4.148112 4.289131 12.852689 2.570415 17 C 5.439414 3.597751 4.422978 12.081557 2.544528 18 C 1.375641 5.978850 7.786798 6.859393 4.379809 19 C 6.830556 5.038997 4.737017 14.141383 3.860864 20 C 6.781784 4.584296 4.858224 13.431667 3.839633 21 C 6.057989 2.199269 1.323619 12.341994 3.506261 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359679 5.197158 4.985767 14.380966 4.327050 24 C 2.448461 6.701743 8.668235 5.391895 5.480410 25 C 6.427167 1.323615 1.353480 11.816380 4.038949 26 C 3.734123 7.904363 9.791089 4.832196 6.778500 27 C 2.826802 6.481432 8.616045 4.833160 5.522538 28 C 4.869354 8.763179 10.731998 3.509612 7.872059 29 C 4.210898 7.499258 9.667652 3.510463 6.815533 30 C 5.062683 8.584783 10.678241 2.592191 7.890979 31 C 6.457319 9.717817 11.828605 1.163398 9.206843 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988708 2.716211 4.209844 9.397893 2.164734 34 H 4.010818 3.298573 3.917844 11.028672 2.202754 35 H 2.762646 5.290667 7.049920 9.266134 2.817750 36 H 4.039089 5.459048 6.746859 11.019576 2.762498 37 H 3.254072 6.374641 7.829185 10.141285 3.496985 38 H 3.749035 1.948288 4.036741 9.602960 1.929582 39 H 5.196856 3.505228 4.760680 11.354457 2.707596 40 H 7.575113 5.862127 5.262871 14.999656 4.724600 41 H 7.517904 5.176185 5.465379 13.819743 4.711254 42 H 6.393842 3.227006 2.153619 12.953688 3.906302 43 H 3.358371 7.254962 8.677315 7.739143 5.765305 44 H 7.140349 2.102550 2.149266 12.004751 4.873283 45 H 4.093169 8.329404 10.067578 5.636276 7.080748 46 H 2.450284 5.710607 7.898961 5.654725 4.728220 47 H 5.836453 9.726255 11.636716 3.489861 8.858516 48 H 4.844866 7.624353 9.842504 3.491386 7.138925 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395266 5.858882 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827531 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515807 6.979308 5.317810 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135270 26 C 6.153295 6.670676 8.285590 6.582119 4.722030 27 C 5.198001 5.745977 6.965660 5.365453 4.114058 28 C 7.343013 7.795161 9.378952 7.654605 5.969861 29 C 6.559488 7.017151 8.230601 6.631981 5.499620 30 C 7.520443 7.949043 9.357852 7.679191 6.297676 31 C 8.893681 9.271032 10.651390 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224880 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904352 40 H 5.163489 5.049769 3.426916 5.645038 6.478227 41 H 5.619856 5.707832 3.426486 5.375242 7.004544 42 H 4.966311 2.862692 3.708378 6.236786 5.562464 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339490 6.861255 8.568461 6.881859 4.849369 46 H 4.542862 5.128364 6.104227 4.615527 3.705918 47 H 8.284971 8.708883 10.371850 8.626568 6.868452 48 H 7.024472 7.442812 8.469456 6.967828 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750250 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432146 4.094497 6.831749 4.141335 4.714043 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707782 1.467784 9.228711 9.083716 25 C 4.595898 4.086200 7.275290 5.192035 4.733796 26 C 9.103090 9.074950 2.508354 10.470052 10.447738 27 C 8.047290 7.457063 2.478027 9.345299 8.832444 28 C 10.288506 10.054782 3.777564 11.645446 11.437860 29 C 9.363067 8.615405 3.758024 10.640935 9.976631 30 C 10.408471 9.852927 4.267242 11.726636 11.228109 31 C 11.747816 11.061666 5.696008 13.049153 12.424061 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123103 4.469312 3.603005 5.447138 5.719567 34 H 2.910735 4.164713 4.700108 4.191951 5.160256 35 H 4.557898 3.809593 4.073062 5.580077 4.970284 36 H 3.372660 2.980544 5.339608 4.158629 3.833324 37 H 4.559700 4.612158 4.325550 5.527746 5.568754 38 H 3.982589 2.870653 4.855547 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338925 4.593252 7.099262 3.973352 5.092382 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476804 4.611394 7.992612 5.951923 5.145310 45 H 9.243341 9.483317 2.740966 10.615397 10.832420 46 H 7.267110 6.483122 2.664670 8.519202 7.846961 47 H 11.230662 11.092505 4.655797 12.597284 12.474847 48 H 9.689697 8.684221 4.627762 10.909235 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711830 8.831850 0.000000 24 C 7.848510 2.536775 9.743062 0.000000 25 C 2.089060 7.647813 5.229292 7.992562 0.000000 26 C 8.946693 3.031409 11.056982 1.403410 9.163909 27 C 7.966062 3.767666 9.666355 1.403456 7.754489 28 C 9.991047 4.412899 12.145601 2.424965 9.996013 29 C 9.120085 4.950963 10.888659 2.425607 8.716517 30 C 10.072167 5.213360 12.072663 2.799705 9.795339 31 C 11.306168 6.618453 13.332005 4.228498 10.879414 32 H 4.796132 4.234465 4.852521 5.688891 5.923527 33 H 3.248883 3.772374 6.102532 4.616808 3.889311 34 H 2.646589 4.486128 5.144087 5.965874 4.132301 35 H 6.302704 4.869320 5.724858 4.861526 6.450922 36 H 5.962114 5.803429 4.326549 6.374322 6.414023 37 H 6.875392 4.699029 5.950025 5.372813 7.496382 38 H 3.673157 5.579494 5.078934 5.530391 3.132638 39 H 4.561116 7.205000 3.375561 7.307937 4.113682 40 H 4.628847 8.526019 2.163879 9.961498 5.923750 41 H 5.526693 9.388175 2.146381 9.745323 5.212951 42 H 1.080777 6.913454 4.802086 8.234470 3.148975 43 H 7.577627 1.081162 9.804316 2.946047 8.441352 44 H 3.134277 8.478478 5.777505 8.573182 1.081169 45 H 9.129525 2.740618 11.320886 2.164256 9.571431 46 H 7.305578 4.027155 8.744232 2.147713 6.984463 47 H 10.875695 5.078809 13.146369 3.409895 10.940092 48 H 9.419776 5.892397 11.023350 3.410798 8.786348 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385686 33 H 5.720996 4.889267 6.811790 6.127506 6.989205 34 H 7.010722 6.408493 8.228717 7.720518 8.544554 35 H 6.183988 4.658794 7.121708 5.839207 6.976728 36 H 7.659747 6.338567 8.713619 7.572261 8.678381 37 H 6.511592 5.577207 7.608517 6.821572 7.746669 38 H 6.870211 5.151973 7.714885 6.226492 7.437784 39 H 8.702318 6.877808 9.572990 7.942248 9.238207 40 H 11.146307 10.185180 12.371092 11.508817 12.540437 41 H 11.132317 9.362303 12.046860 10.424754 11.728058 42 H 9.267894 8.513084 10.394503 9.725314 10.605140 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747140 8.184660 10.470862 9.027900 10.144016 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303217 3.305283 0.000000 34 H 9.906950 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724171 0.000000 36 H 9.953338 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602002 4.033101 2.562089 3.473270 3.482402 39 H 10.377895 4.302693 4.507413 4.623821 3.485575 40 H 13.889914 4.520850 6.126349 4.664966 6.461755 41 H 12.858342 5.800981 6.571342 6.164231 5.526211 42 H 11.887155 4.723765 3.643597 2.545260 6.708983 43 H 6.627853 5.173382 4.588804 5.251774 5.931970 44 H 11.133513 6.856811 4.778917 5.183879 7.047006 45 H 4.583455 6.843947 5.938082 7.036789 6.643077 46 H 4.598775 5.559541 4.387250 5.894432 3.816345 47 H 2.672886 8.958309 7.709227 9.076282 8.137537 48 H 2.673323 8.039365 6.611532 8.245492 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973872 6.189571 6.007236 4.954067 0.000000 41 H 4.497758 6.267658 4.736811 2.502194 4.302630 42 H 6.196080 7.014364 4.497941 5.229186 4.223832 43 H 6.849705 5.676360 6.556608 8.259964 9.370430 44 H 7.089796 8.242460 3.651740 4.471456 6.714671 45 H 7.968655 6.712049 7.407860 9.222108 11.204174 46 H 5.511429 4.978068 4.227713 5.849166 9.409810 47 H 9.698673 8.516835 8.751703 10.635854 13.286642 48 H 7.819811 7.242037 6.308692 7.905742 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431051 7.577739 0.000000 44 H 5.418928 4.165960 9.274571 0.000000 45 H 11.589059 9.329955 2.284363 10.236997 0.000000 46 H 8.332394 7.915494 4.775627 7.386216 4.298247 47 H 13.104334 11.234537 4.719090 11.424041 2.460389 48 H 10.350171 10.114539 6.331464 8.976990 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216741355 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673868241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 571. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2518 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 571. Iteration 1 A^-1*A deviation from orthogonality is 3.68D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001064 -0.000001774 -0.000001308 2 9 0.000000659 -0.000000940 0.000000758 3 9 -0.000000671 0.000000902 0.000002133 4 8 -0.000000437 0.000000748 0.000000391 5 7 0.000000119 -0.000000491 0.000001819 6 7 0.000000274 -0.000000320 -0.000001138 7 7 0.000000346 0.000000474 0.000002546 8 7 0.000000646 0.000000080 0.000003694 9 7 -0.000000552 0.000000870 -0.000002745 10 6 -0.000000128 0.000000016 0.000000612 11 6 0.000000119 -0.000000143 -0.000000577 12 6 0.000000449 -0.000000540 0.000000948 13 6 -0.000000205 0.000000303 0.000000846 14 6 -0.000000388 0.000000461 -0.000001063 15 6 0.000000072 -0.000000319 -0.000000803 16 6 0.000000286 -0.000000244 0.000001123 17 6 -0.000000633 0.000001038 0.000001258 18 6 0.000000597 -0.000000738 -0.000001415 19 6 -0.000000023 -0.000000027 0.000001449 20 6 -0.000000828 0.000001237 0.000001618 21 6 0.000000553 -0.000000809 0.000002489 22 6 0.000000895 -0.000001127 -0.000001654 23 6 -0.000000313 0.000000735 0.000001784 24 6 0.000000125 -0.000000405 -0.000001829 25 6 -0.000000625 -0.000000304 0.000002824 26 6 0.000000382 -0.000000769 -0.000002324 27 6 -0.000000313 0.000000360 -0.000001415 28 6 0.000000260 -0.000000522 -0.000002459 29 6 -0.000000595 0.000000733 -0.000001784 30 6 -0.000000220 0.000000279 -0.000002293 31 6 -0.000000492 0.000000567 -0.000002516 32 1 0.000000383 -0.000000595 -0.000000525 33 1 0.000000456 -0.000000649 0.000000753 34 1 0.000000751 -0.000001117 0.000000868 35 1 -0.000000638 0.000000928 -0.000001136 36 1 -0.000000533 0.000000759 -0.000000799 37 1 -0.000000254 0.000000302 -0.000001799 38 1 -0.000000424 0.000000756 0.000001062 39 1 -0.000000956 0.000001429 0.000001100 40 1 0.000000355 -0.000000450 0.000001609 41 1 -0.000001192 0.000001829 0.000001837 42 1 0.000000847 -0.000001205 0.000002560 43 1 0.000001200 -0.000001854 -0.000001887 44 1 -0.000000351 0.000000697 0.000003558 45 1 0.000000851 -0.000001368 -0.000002508 46 1 -0.000000505 0.000000741 -0.000001169 47 1 0.000000481 -0.000000817 -0.000002917 48 1 -0.000000896 0.000001285 -0.000001579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003694 RMS 0.000001215 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 0.000000060 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 1.42D-10 DEPred=-1.78D-11 R=-7.97D+00 Trust test=-7.97D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-8.43302869D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002805 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00001 -0.00001 3.12581 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00000 -0.00000 3.00522 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 -0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99269 -0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 0.00000 0.00000 -0.00000 -0.00000 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00001 -0.00001 -0.00432 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00237 0.00000 0.00000 0.00001 0.00001 -0.00236 D25 3.13202 -0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00001 0.00001 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00968 -0.00000 0.00000 -0.00001 -0.00001 -0.00970 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90205 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 -0.00000 0.00000 0.00000 0.00000 -1.24755 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 -0.00000 0.00000 0.00000 0.00000 0.91768 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 -0.00000 0.00000 0.00000 0.00000 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 -0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96457 0.00000 0.00000 0.00004 0.00004 -2.96453 D90 0.17928 0.00000 0.00000 0.00004 0.00004 0.17932 D91 0.19229 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94704 0.00000 0.00000 0.00004 0.00004 -2.94700 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000028 0.000004 NO Predicted change in Energy=-2.010184D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641754 2.626065 2 9 0 -3.561105 -1.002403 1.756600 3 9 0 -6.955655 -0.902765 -1.472362 4 8 0 -0.769955 0.268941 -1.209492 5 7 0 -2.130614 1.985612 0.760057 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849548 2.695013 -0.354491 8 7 0 -3.718472 3.485807 0.630253 9 7 0 8.607267 0.942465 -1.740262 10 6 0 -1.496286 -0.218685 -0.105506 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374061 0.792764 1.062279 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538971 -0.892604 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418638 -0.215443 -1.772592 18 6 0 2.653127 -0.967870 1.079331 19 6 0 -5.274815 -0.964053 0.165440 20 6 0 -4.753964 -0.374374 -2.131852 21 6 0 -3.251875 2.459117 1.323191 22 6 0 2.408396 -1.239987 2.402976 23 6 0 -5.662023 -0.746228 -1.150347 24 6 0 3.939743 -0.572673 0.493816 25 6 0 -2.830395 3.583198 -0.386478 26 6 0 5.137021 -0.648895 1.222016 27 6 0 3.977530 -0.103057 -0.828198 28 6 0 6.339016 -0.258835 0.653333 29 6 0 5.174321 0.288180 -1.408370 30 6 0 6.362760 0.213464 -0.667788 31 6 0 7.599854 0.615112 -1.259164 32 1 0 -1.534432 -2.011543 1.065256 33 1 0 -0.322351 1.061074 1.186845 34 1 0 -1.753682 0.384210 1.997441 35 1 0 -0.131602 -2.137475 -1.653278 36 1 0 -1.793623 -2.675196 -1.333731 37 1 0 -0.427016 -3.514979 -0.574557 38 1 0 -0.980845 1.219551 -1.284102 39 1 0 -2.686660 0.069158 -2.520301 40 1 0 -5.989027 -1.252764 0.927841 41 1 0 -5.091599 -0.214713 -3.150112 42 1 0 -3.676754 2.036325 2.222525 43 1 0 3.091389 -1.215991 3.240745 44 1 0 -2.896488 4.326354 -1.168960 45 1 0 5.135851 -1.027393 2.239255 46 1 0 3.050991 -0.047875 -1.389632 47 1 0 7.261732 -0.322039 1.221106 48 1 0 5.196952 0.653403 -2.430171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549461 4.266677 6.301180 0.000000 5 N 4.998518 3.459427 6.050407 2.945754 0.000000 6 N 2.562240 5.330732 8.685755 3.058351 4.814234 7 N 5.872969 4.588792 6.345547 2.789690 1.350727 8 N 7.093377 4.630060 5.844648 4.735677 2.188316 9 N 9.346143 12.809365 15.674220 9.416349 11.074377 10 C 3.816994 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594296 2.913394 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952530 4.121673 6.393144 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984762 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326685 17 C 6.231273 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251125 9.942035 4.299524 5.631089 19 C 6.550693 2.338817 2.347631 4.868724 4.352022 20 C 7.391096 4.115507 2.358297 4.139678 4.562306 21 C 5.881799 3.502226 5.730214 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618530 11.076303 5.078467 6.592794 25 C 7.018103 5.114143 6.190377 3.988366 2.087227 26 C 4.704354 8.721706 12.391809 6.453450 7.744195 27 C 4.966228 8.020039 10.981303 4.777278 6.647895 28 C 6.078595 9.989118 13.478928 7.367912 8.762623 29 C 6.285156 9.380315 12.188468 5.947634 7.806755 30 C 6.760330 10.287812 13.389304 7.153471 8.792988 31 C 8.185126 11.673825 14.635991 8.377112 10.031826 32 H 2.798064 2.367219 6.087573 3.310515 4.052879 33 H 3.247197 3.882278 7.411394 2.563250 2.075267 34 H 3.287765 2.290737 6.384070 3.356400 2.058564 35 H 4.398899 4.967610 6.937214 2.528889 5.178810 36 H 4.822856 3.933494 5.459606 3.119499 5.120609 37 H 3.893296 4.644335 7.088924 3.852117 5.911001 38 H 5.147898 4.565161 6.343344 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330642 3.839626 40 H 6.968553 2.577659 2.611100 5.841446 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375712 42 H 5.775828 3.076415 5.748185 4.832377 2.128835 43 H 2.450050 6.819383 11.102008 6.076151 6.608585 44 H 7.960998 6.115249 6.626656 4.581090 3.128377 45 H 4.437414 8.710375 12.648958 6.960811 8.004233 46 H 4.891118 7.384424 10.043437 3.838287 5.967014 47 H 6.783149 10.857415 14.481924 8.412198 9.682664 48 H 7.108835 9.847554 12.289220 6.102610 8.102195 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602348 10.692837 12.806707 0.000000 10 C 3.188371 2.945577 4.382090 10.300605 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563350 2.419066 3.596581 10.368392 1.549739 13 C 4.629671 3.311499 4.123616 11.727963 1.531760 14 C 3.005466 5.364706 6.864317 10.069069 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499267 4.148117 4.289148 12.852686 2.570415 17 C 5.439418 3.597750 4.422987 12.081564 2.544528 18 C 1.375640 5.978849 7.786795 6.859393 4.379811 19 C 6.830555 5.039002 4.737036 14.141383 3.860864 20 C 6.781788 4.584297 4.858237 13.431675 3.839634 21 C 6.057986 2.199269 1.323619 12.341969 3.506265 22 C 2.314644 6.420120 7.938148 7.768881 4.752061 23 C 7.359680 5.197161 4.985785 14.380970 4.327050 24 C 2.448461 6.701737 8.668225 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816358 4.038948 26 C 3.734120 7.904381 9.791103 4.832196 6.778507 27 C 2.826806 6.481391 8.616001 4.833160 5.522528 28 C 4.869352 8.763190 10.732005 3.509613 7.872065 29 C 4.210901 7.499216 9.667604 3.510464 6.815524 30 C 5.062683 8.584768 10.678220 2.592191 7.890976 31 C 6.457319 9.717799 11.828579 1.163398 9.206840 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988703 2.716211 4.209841 9.397877 2.164734 34 H 4.010815 3.298573 3.917844 11.028660 2.202753 35 H 2.762648 5.290664 7.049925 9.266144 2.817750 36 H 4.039091 5.459046 6.746869 11.019585 2.762498 37 H 3.254076 6.374639 7.829193 10.141298 3.496985 38 H 3.749036 1.948284 4.036741 9.602955 1.929583 39 H 5.196863 3.505225 4.760684 11.354466 2.707596 40 H 7.575111 5.862133 5.262893 14.999653 4.724600 41 H 7.517909 5.176185 5.465390 13.819756 4.711254 42 H 6.393839 3.227006 2.153618 12.953663 3.906308 43 H 3.358371 7.254967 8.677315 7.739138 5.765308 44 H 7.140344 2.102550 2.149265 12.004727 4.873282 45 H 4.093162 8.329443 10.067616 5.636277 7.080760 46 H 2.450291 5.710537 7.898890 5.654725 4.728200 47 H 5.836450 9.726281 11.636739 3.489862 8.858525 48 H 4.844870 7.624289 9.842433 3.491386 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395266 5.858884 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149492 21 C 4.802087 2.524083 3.400162 5.990756 5.397271 22 C 3.912929 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515802 6.979309 5.317813 3.577567 25 C 5.569849 3.465015 4.005099 6.469058 6.135270 26 C 6.153292 6.670689 8.285596 6.582108 4.722027 27 C 5.198005 5.745948 6.965655 5.365474 4.114060 28 C 7.343011 7.795168 9.378956 7.654598 5.969860 29 C 6.559492 7.017123 8.230596 6.632001 5.499621 30 C 7.520444 7.949032 9.357852 7.679198 6.297676 31 C 8.893682 9.271020 10.651390 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155654 2.114347 33 H 2.845378 1.092520 3.455362 4.185111 2.616070 34 H 2.744124 1.088832 2.862891 4.219211 3.069577 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605702 4.904357 40 H 5.163486 5.049769 3.426916 5.645038 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004547 42 H 4.966319 2.862693 3.708389 6.236796 5.562466 43 H 4.949856 5.359203 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797356 7.182831 6.978975 45 H 6.339483 6.861283 8.568469 6.881836 4.849364 46 H 4.542869 5.128316 6.104216 4.615564 3.705922 47 H 8.284968 8.708900 10.371858 8.626554 6.868450 48 H 7.024478 7.442771 8.469448 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750255 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432160 4.094503 6.831746 4.141349 4.714050 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876815 7.707787 1.467783 9.228710 9.083722 25 C 4.595904 4.086198 7.275289 5.192041 4.733796 26 C 9.103092 9.074958 2.508353 10.470053 10.447746 27 C 8.047282 7.457065 2.478026 9.345294 8.832447 28 C 10.288507 10.054790 3.777563 11.645447 11.437868 29 C 9.363060 8.615407 3.758024 10.640931 9.976636 30 C 10.408468 9.852933 4.267242 11.726635 11.228116 31 C 11.747813 11.061672 5.696008 13.049152 12.424069 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910732 4.164709 4.700108 4.191947 5.160252 35 H 4.557899 3.809600 4.073063 5.580080 4.970291 36 H 3.372662 2.980546 5.339609 4.158632 3.833327 37 H 4.559699 4.612161 4.325551 5.527746 5.568757 38 H 3.982592 2.870656 4.855551 5.030654 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338942 4.593261 7.099259 3.973370 5.092392 43 H 7.563115 8.277385 2.219312 8.917082 9.545821 44 H 5.476809 4.611392 7.992612 5.951930 5.145311 45 H 9.243345 9.483326 2.740965 10.615399 10.832427 46 H 7.267098 6.483119 2.664670 8.519194 7.846962 47 H 11.230665 11.092516 4.655797 12.597287 12.474856 48 H 9.689687 8.684222 4.627762 10.909229 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848501 2.536774 9.743064 0.000000 25 C 2.089060 7.647817 5.229296 7.992556 0.000000 26 C 8.946706 3.031411 11.056986 1.403410 9.163929 27 C 7.966022 3.767662 9.666356 1.403456 7.754446 28 C 9.991054 4.412899 12.145606 2.424964 9.996026 29 C 9.120042 4.950959 10.888660 2.425607 8.716473 30 C 10.072147 5.213358 12.072666 2.799705 9.795323 31 C 11.306146 6.618451 13.332009 4.228497 10.879394 32 H 4.796139 4.234464 4.852517 5.688891 5.923528 33 H 3.248881 3.772378 6.102532 4.616802 3.889311 34 H 2.646589 4.486131 5.144082 5.965870 4.132300 35 H 6.302708 4.869320 5.724863 4.861529 6.450919 36 H 5.962123 5.803428 4.326553 6.374325 6.414022 37 H 6.875398 4.699027 5.950026 5.372817 7.496381 38 H 3.673157 5.579501 5.078937 5.530393 3.132634 39 H 4.561119 7.205007 3.375561 7.307945 4.113676 40 H 4.628863 8.526013 2.163880 9.961494 5.923759 41 H 5.526698 9.388179 2.146381 9.745331 5.212949 42 H 1.080777 6.913454 4.802099 8.234460 3.148975 43 H 7.577627 1.081162 9.804315 2.946044 8.441356 44 H 3.134276 8.478483 5.777510 8.573176 1.081169 45 H 9.129560 2.740623 11.320890 2.164255 9.571474 46 H 7.305514 4.027150 8.744230 2.147713 6.984390 47 H 10.875715 5.078811 13.146375 3.409895 10.940121 48 H 9.419714 5.892392 11.023351 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721012 4.889230 6.811799 6.127472 6.989192 34 H 7.010734 6.408468 8.228724 7.720493 8.544544 35 H 6.183977 4.658818 7.121702 5.839230 6.976735 36 H 7.659737 6.338586 8.713612 7.572279 8.678388 37 H 6.511576 5.577237 7.608506 6.821601 7.746679 38 H 6.870226 5.151953 7.714897 6.226473 7.437781 39 H 8.702329 6.877812 9.573002 7.942253 9.238216 40 H 11.146306 10.185173 12.371091 11.508811 12.540434 41 H 11.132326 9.362310 12.046871 10.424763 11.728069 42 H 9.267905 8.513045 10.394507 9.725274 10.605120 43 H 2.929415 4.310471 4.261212 5.311818 5.293565 44 H 9.747161 8.184615 10.470876 9.027853 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305283 0.000000 34 H 9.906939 2.580053 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523082 1.775829 37 H 9.053009 2.485090 4.904462 4.855810 1.774381 38 H 8.601998 4.033102 2.562091 3.473269 3.482402 39 H 10.377905 4.302693 4.507414 4.623818 3.485582 40 H 13.889911 4.520845 6.126348 4.664962 6.461758 41 H 12.858354 5.800979 6.571343 6.164227 5.526219 42 H 11.887132 4.723775 3.643593 2.545261 6.708991 43 H 6.627848 5.173382 4.588807 5.251778 5.931970 44 H 11.133493 6.856811 4.778918 5.183878 7.047002 45 H 4.583455 6.843939 5.938117 7.036816 6.643053 46 H 4.598775 5.559548 4.387190 5.894391 3.816390 47 H 2.672886 8.958305 7.709247 9.076298 8.137523 48 H 2.673323 8.039371 6.611483 8.245455 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662398 2.400291 0.000000 40 H 4.973875 6.189570 6.007239 4.954067 0.000000 41 H 4.497761 6.267661 4.736813 2.502194 4.302630 42 H 6.196093 7.014374 4.497942 5.229190 4.223851 43 H 6.849705 5.676358 6.556615 8.259971 9.370423 44 H 7.089793 8.242458 3.651736 4.471450 6.714680 45 H 7.968633 6.712013 7.407886 9.222119 11.204174 46 H 5.511463 4.978121 4.227671 5.849166 9.409801 47 H 9.698660 8.516814 8.751723 10.635868 13.286643 48 H 7.819840 7.242081 6.308659 7.905746 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431055 7.577737 0.000000 44 H 5.418926 4.165960 9.274576 0.000000 45 H 11.589066 9.329987 2.284377 10.237041 0.000000 46 H 8.332400 7.915436 4.775617 7.386141 4.298246 47 H 13.104345 11.234554 4.719094 11.424072 2.460390 48 H 10.350180 10.114481 6.331454 8.976915 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212770276 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669897632 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3321. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000865 -0.000001000 -0.000001034 2 9 0.000000662 -0.000000957 0.000000875 3 9 -0.000000486 0.000000924 0.000002171 4 8 -0.000000454 0.000000567 0.000000546 5 7 0.000000510 -0.000000309 0.000002217 6 7 -0.000000119 0.000000053 -0.000001182 7 7 -0.000000663 -0.000000254 0.000001762 8 7 -0.000000215 -0.000000936 0.000002935 9 7 -0.000000738 0.000000796 -0.000002668 10 6 0.000000023 0.000000111 0.000000361 11 6 0.000000093 -0.000000232 -0.000000506 12 6 0.000000441 -0.000000673 0.000001037 13 6 -0.000000152 0.000000279 0.000000966 14 6 -0.000000366 0.000000540 -0.000001125 15 6 0.000000612 -0.000000933 -0.000001127 16 6 0.000000112 -0.000000181 0.000000979 17 6 -0.000000650 0.000001026 0.000001197 18 6 0.000000213 -0.000000509 -0.000001584 19 6 0.000000122 -0.000000037 0.000001522 20 6 -0.000000775 0.000001279 0.000001599 21 6 0.000000667 -0.000000526 0.000002803 22 6 0.000000936 -0.000001848 -0.000001537 23 6 -0.000000541 0.000000688 0.000001771 24 6 0.000000250 -0.000000265 -0.000001749 25 6 0.000000662 0.000001097 0.000003634 26 6 0.000000569 -0.000000785 -0.000002252 27 6 -0.000000284 0.000000430 -0.000001675 28 6 0.000000237 -0.000000425 -0.000002599 29 6 -0.000000437 0.000000668 -0.000001779 30 6 -0.000000263 0.000000257 -0.000002241 31 6 -0.000000414 0.000000601 -0.000002517 32 1 0.000000401 -0.000000572 -0.000000515 33 1 0.000000497 -0.000000697 0.000000741 34 1 0.000000795 -0.000001095 0.000000932 35 1 -0.000000657 0.000000905 -0.000001122 36 1 -0.000000530 0.000000758 -0.000000797 37 1 -0.000000261 0.000000320 -0.000001782 38 1 -0.000000496 0.000000720 0.000001092 39 1 -0.000000941 0.000001454 0.000001066 40 1 0.000000337 -0.000000446 0.000001585 41 1 -0.000001186 0.000001833 0.000001825 42 1 0.000000931 -0.000001204 0.000002556 43 1 0.000001243 -0.000001930 -0.000001793 44 1 -0.000000401 0.000000675 0.000003539 45 1 0.000000843 -0.000001338 -0.000002491 46 1 -0.000000535 0.000000706 -0.000001159 47 1 0.000000454 -0.000000801 -0.000002899 48 1 -0.000000912 0.000001264 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003634 RMS 0.000001221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000564 RMS 0.000000081 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= -1.70D-10 DEPred=-2.01D-11 R= 8.46D+00 Trust test= 8.46D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-1.84433551D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.12581 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00000 0.00000 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 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0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96453 -0.00000 0.00000 -0.00003 -0.00003 -2.96456 D90 0.17932 -0.00000 0.00000 -0.00004 -0.00004 0.17929 D91 0.19234 -0.00000 0.00000 -0.00004 -0.00004 0.19230 D92 -2.94700 -0.00000 0.00000 -0.00004 -0.00004 -2.94704 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 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=-3.449249D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641733 2.626067 2 9 0 -3.561112 -1.002407 1.756594 3 9 0 -6.955647 -0.902759 -1.472383 4 8 0 -0.769951 0.268953 -1.209481 5 7 0 -2.130623 1.985608 0.760075 6 7 0 1.554262 -1.071633 0.258286 7 7 0 -1.849558 2.695018 -0.354467 8 7 0 -3.718495 3.485788 0.630270 9 7 0 8.607272 0.942435 -1.740279 10 6 0 -1.496285 -0.218680 -0.105501 11 6 0 -0.874463 -1.586275 0.302044 12 6 0 -1.374065 0.792761 1.062291 13 6 0 -2.971537 -0.418619 -0.465979 14 6 0 -0.802685 -2.538962 -0.892609 15 6 0 0.487237 -1.411442 0.912906 16 6 0 -3.933904 -0.794984 0.471491 17 6 0 -3.418630 -0.215433 -1.772594 18 6 0 2.653128 -0.967864 1.079330 19 6 0 -5.274815 -0.964053 0.165426 20 6 0 -4.753955 -0.374364 -2.131861 21 6 0 -3.251892 2.459099 1.323206 22 6 0 2.408397 -1.239982 2.402975 23 6 0 -5.662017 -0.746223 -1.150361 24 6 0 3.939744 -0.572672 0.493814 25 6 0 -2.830406 3.583203 -0.386447 26 6 0 5.137018 -0.648853 1.222026 27 6 0 3.977539 -0.103102 -0.828218 28 6 0 6.339013 -0.258800 0.653340 29 6 0 5.174331 0.288126 -1.408394 30 6 0 6.362764 0.213450 -0.667798 31 6 0 7.599859 0.615089 -1.259178 32 1 0 -1.534429 -2.011544 1.065254 33 1 0 -0.322356 1.061074 1.186859 34 1 0 -1.753686 0.384201 1.997450 35 1 0 -0.131601 -2.137461 -1.653282 36 1 0 -1.793620 -2.675188 -1.333736 37 1 0 -0.427010 -3.514971 -0.574566 38 1 0 -0.980845 1.219562 -1.284088 39 1 0 -2.686649 0.069172 -2.520299 40 1 0 -5.989030 -1.252768 0.927823 41 1 0 -5.091585 -0.214698 -3.150122 42 1 0 -3.676774 2.036295 2.222533 43 1 0 3.091391 -1.215989 3.240744 44 1 0 -2.896500 4.326365 -1.168923 45 1 0 5.135844 -1.027310 2.239280 46 1 0 3.051004 -0.047951 -1.389662 47 1 0 7.261725 -0.321972 1.221125 48 1 0 5.196967 0.653312 -2.430208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549448 4.266677 6.301179 0.000000 5 N 4.998498 3.459419 6.050405 2.945756 0.000000 6 N 2.562240 5.330738 8.685752 3.058346 4.814238 7 N 5.872950 4.588785 6.345541 2.789693 1.350728 8 N 7.093357 4.630040 5.844626 4.735675 2.188317 9 N 9.346144 12.809376 15.674213 9.416350 11.074401 10 C 3.816984 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371545 2.395308 3.813932 12 C 3.594277 2.913393 6.360300 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952537 4.121675 6.393140 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326680 17 C 6.231267 3.618674 3.615665 2.750859 3.594156 18 C 2.537153 6.251132 9.942034 4.299517 5.631091 19 C 6.550695 2.338817 2.347631 4.868723 4.352017 20 C 7.391093 4.115507 2.358297 4.139677 4.562306 21 C 5.881779 3.502209 5.730202 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042680 5.805708 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976362 7.618539 11.076301 5.078462 6.592802 25 C 7.018082 5.114135 6.190374 3.988371 2.087228 26 C 4.704354 8.721710 12.391806 6.453439 7.744183 27 C 4.966230 8.020054 10.981300 4.777285 6.647934 28 C 6.078596 9.989124 13.478923 7.367903 8.762619 29 C 6.285158 9.380330 12.188465 5.947640 7.806795 30 C 6.760332 10.287823 13.389300 7.153469 8.793007 31 C 8.185127 11.673836 14.635985 8.377112 10.031848 32 H 2.798066 2.367225 6.087578 3.310515 4.052876 33 H 3.247175 3.882279 7.411394 2.563248 2.075267 34 H 3.287745 2.290738 6.384075 3.356400 2.058563 35 H 4.398906 4.967610 6.937206 2.528889 5.178811 36 H 4.822862 3.933493 5.459602 3.119504 5.120609 37 H 3.893310 4.644339 7.088923 3.852117 5.911001 38 H 5.147882 4.565158 6.343341 0.976575 2.467270 39 H 6.424909 4.494973 4.501902 2.330641 3.839629 40 H 6.968558 2.577659 2.611100 5.841445 5.040091 41 H 8.343925 5.199874 2.600570 4.761987 5.375713 42 H 5.775808 3.076391 5.748169 4.832373 2.128835 43 H 2.450049 6.819392 11.102011 6.076143 6.608583 44 H 7.960978 6.115241 6.626652 4.581096 3.128378 45 H 4.437415 8.710376 12.648957 6.960795 8.004202 46 H 4.891120 7.384442 10.043436 3.838306 5.967075 47 H 6.783149 10.857417 14.481918 8.412185 9.682648 48 H 7.108837 9.847571 12.289216 6.102624 8.102252 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692863 12.806744 0.000000 10 C 3.188371 2.945577 4.382085 10.300610 0.000000 11 C 2.483038 4.439740 5.824266 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368409 1.549739 13 C 4.629670 3.311496 4.123603 11.727963 1.531759 14 C 3.005464 5.364708 6.864309 10.069059 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528674 16 C 5.499269 4.148111 4.289129 12.852691 2.570415 17 C 5.439413 3.597749 4.422976 12.081557 2.544528 18 C 1.375641 5.978851 7.786800 6.859393 4.379809 19 C 6.830556 5.038996 4.737014 14.141384 3.860864 20 C 6.781784 4.584294 4.858222 13.431667 3.839633 21 C 6.057990 2.199269 1.323619 12.342000 3.506260 22 C 2.314644 6.420116 7.938148 7.768883 4.752058 23 C 7.359678 5.197156 4.985764 14.380966 4.327049 24 C 2.448461 6.701746 8.668238 5.391895 5.480411 25 C 6.427168 1.323615 1.353480 11.816386 4.038951 26 C 3.734123 7.904368 9.791095 4.832196 6.778502 27 C 2.826803 6.481433 8.616047 4.833160 5.522538 28 C 4.869353 8.763185 10.732005 3.509612 7.872061 29 C 4.210898 7.499260 9.667655 3.510463 6.815534 30 C 5.062683 8.584788 10.678247 2.592191 7.890980 31 C 6.457319 9.717823 11.828612 1.163398 9.206844 32 H 3.327859 4.926118 5.931274 10.929369 2.141607 33 H 2.988709 2.716211 4.209844 9.397897 2.164734 34 H 4.010818 3.298573 3.917844 11.028676 2.202754 35 H 2.762647 5.290667 7.049919 9.266133 2.817749 36 H 4.039089 5.459049 6.746858 11.019575 2.762499 37 H 3.254072 6.374641 7.829185 10.141282 3.496985 38 H 3.749034 1.948289 4.036741 9.602963 1.929582 39 H 5.196855 3.505227 4.760679 11.354456 2.707596 40 H 7.575113 5.862125 5.262868 14.999657 4.724600 41 H 7.517903 5.176183 5.465377 13.819743 4.711254 42 H 6.393843 3.227006 2.153619 12.953695 3.906301 43 H 3.358371 7.254963 8.677317 7.739143 5.765306 44 H 7.140349 2.102550 2.149266 12.004757 4.873285 45 H 4.093168 8.329411 10.067586 5.636276 7.080750 46 H 2.450285 5.710605 7.898959 5.654725 4.728219 47 H 5.836452 9.726263 11.636725 3.489862 8.858518 48 H 4.844867 7.624354 9.842506 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834940 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395267 5.858882 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149490 21 C 4.802082 2.524082 3.400153 5.990749 5.397269 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515809 6.979308 5.317810 3.577567 25 C 5.569851 3.465016 4.005099 6.469062 6.135270 26 C 6.153294 6.670680 8.285591 6.582117 4.722029 27 C 5.198002 5.745978 6.965660 5.365454 4.114058 28 C 7.343013 7.795165 9.378953 7.654603 5.969861 29 C 6.559489 7.017153 8.230601 6.631981 5.499620 30 C 7.520443 7.949046 9.357853 7.679190 6.297676 31 C 8.893681 9.271035 10.651390 8.982491 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862894 4.219209 3.069576 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704772 3.783054 3.728837 39 H 3.740340 3.883479 2.130571 3.605698 4.904352 40 H 5.163489 5.049769 3.426916 5.645037 6.478227 41 H 5.619856 5.707832 3.426486 5.375242 7.004544 42 H 4.966310 2.862692 3.708376 6.236784 5.562463 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419633 4.447750 4.797357 7.182836 6.978976 45 H 6.339489 6.861259 8.568463 6.881856 4.849368 46 H 4.542863 5.128363 6.104227 4.615530 3.705918 47 H 8.284970 8.708888 10.371851 8.626565 6.868452 48 H 7.024473 7.442813 8.469456 6.967829 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750250 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432145 4.094497 6.831750 4.141333 4.714042 22 C 6.644806 7.241501 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707782 1.467784 9.228712 9.083716 25 C 4.595899 4.086202 7.275290 5.192036 4.733798 26 C 9.103092 9.074950 2.508354 10.470053 10.447738 27 C 8.047290 7.457063 2.478027 9.345299 8.832443 28 C 10.288507 10.054782 3.777564 11.645447 11.437859 29 C 9.363068 8.615404 3.758024 10.640936 9.976630 30 C 10.408472 9.852927 4.267242 11.726637 11.228109 31 C 11.747817 11.061666 5.696008 13.049154 12.424061 32 H 2.755005 3.850923 4.315681 3.987156 4.823613 33 H 4.123103 4.469311 3.603007 5.447138 5.719567 34 H 2.910736 4.164713 4.700109 4.191951 5.160257 35 H 4.557896 3.809592 4.073063 5.580075 4.970283 36 H 3.372659 2.980545 5.339608 4.158628 3.833325 37 H 4.559701 4.612159 4.325549 5.527747 5.568755 38 H 3.982589 2.870653 4.855546 5.030651 4.182784 39 H 3.354582 1.084370 6.522729 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856415 3.404110 1.084593 42 H 3.338922 4.593251 7.099263 3.973350 5.092380 43 H 7.563119 8.277381 2.219313 8.917088 9.545819 44 H 5.476804 4.611396 7.992613 5.951923 5.145312 45 H 9.243343 9.483317 2.740966 10.615399 10.832420 46 H 7.267110 6.483120 2.664671 8.519202 7.846960 47 H 11.230663 11.092506 4.655797 12.597285 12.474847 48 H 9.689697 8.684221 4.627762 10.909235 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848513 2.536775 9.743062 0.000000 25 C 2.089060 7.647813 5.229294 7.992564 0.000000 26 C 8.946698 3.031409 11.056982 1.403410 9.163914 27 C 7.966063 3.767666 9.666355 1.403456 7.754490 28 C 9.991053 4.412899 12.145602 2.424965 9.996018 29 C 9.120087 4.950963 10.888659 2.425607 8.716520 30 C 10.072171 5.213360 12.072663 2.799705 9.795343 31 C 11.306174 6.618453 13.332005 4.228498 10.879419 32 H 4.796130 4.234465 4.852522 5.688890 5.923528 33 H 3.248883 3.772375 6.102532 4.616810 3.889310 34 H 2.646589 4.486129 5.144087 5.965876 4.132301 35 H 6.302703 4.869321 5.724856 4.861526 6.450924 36 H 5.962114 5.803428 4.326549 6.374322 6.414027 37 H 6.875392 4.699028 5.950026 5.372811 7.496384 38 H 3.673158 5.579494 5.078934 5.530391 3.132640 39 H 4.561116 7.204999 3.375561 7.307936 4.113685 40 H 4.628845 8.526020 2.163879 9.961498 5.923751 41 H 5.526692 9.388175 2.146381 9.745323 5.212953 42 H 1.080777 6.913455 4.802084 8.234472 3.148975 43 H 7.577629 1.081162 9.804317 2.946047 8.441352 44 H 3.134277 8.478479 5.777506 8.573184 1.081169 45 H 9.129532 2.740618 11.320887 2.164256 9.571437 46 H 7.305576 4.027155 8.744231 2.147713 6.984461 47 H 10.875703 5.078809 13.146370 3.409895 10.940099 48 H 9.419777 5.892397 11.023350 3.410798 8.786349 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385685 33 H 5.721001 4.889268 6.811795 6.127508 6.989209 34 H 7.010725 6.408494 8.228721 7.720519 8.544557 35 H 6.183987 4.658795 7.121707 5.839208 6.976727 36 H 7.659745 6.338568 8.713617 7.572261 8.678381 37 H 6.511588 5.577207 7.608513 6.821571 7.746666 38 H 6.870212 5.151973 7.714888 6.226493 7.437785 39 H 8.702317 6.877807 9.572990 7.942247 9.238206 40 H 11.146309 10.185180 12.371093 11.508818 12.540438 41 H 11.132317 9.362302 12.046859 10.424753 11.728057 42 H 9.267899 8.513085 10.394509 9.725317 10.605145 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747145 8.184660 10.470868 9.027903 10.144020 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303222 3.305282 0.000000 34 H 9.906953 2.580049 1.778741 0.000000 35 H 8.216283 3.061735 4.281754 4.724170 0.000000 36 H 9.953337 2.502550 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855808 1.774381 38 H 8.602004 4.033101 2.562089 3.473270 3.482402 39 H 10.377895 4.302694 4.507413 4.623821 3.485574 40 H 13.889915 4.520851 6.126349 4.664966 6.461754 41 H 12.858341 5.800982 6.571342 6.164231 5.526209 42 H 11.887161 4.723763 3.643597 2.545260 6.708982 43 H 6.627853 5.173381 4.588805 5.251776 5.931971 44 H 11.133519 6.856812 4.778917 5.183879 7.047008 45 H 4.583455 6.843946 5.938088 7.036793 6.643075 46 H 4.598775 5.559542 4.387249 5.894432 3.816349 47 H 2.672886 8.958308 7.709233 9.076287 8.137535 48 H 2.673323 8.039366 6.611533 8.245493 6.065118 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120408 4.662395 2.400289 0.000000 40 H 4.973871 6.189572 6.007236 4.954067 0.000000 41 H 4.497759 6.267658 4.736810 2.502193 4.302630 42 H 6.196078 7.014362 4.497942 5.229185 4.223829 43 H 6.849705 5.676359 6.556608 8.259964 9.370432 44 H 7.089799 8.242463 3.651743 4.471459 6.714671 45 H 7.968652 6.712043 7.407863 9.222107 11.204176 46 H 5.511432 4.978071 4.227710 5.849164 9.409810 47 H 9.698670 8.516830 8.751706 10.635854 13.286644 48 H 7.819813 7.242037 6.308691 7.905741 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431051 7.577741 0.000000 44 H 5.418930 4.165960 9.274572 0.000000 45 H 11.589059 9.329962 2.284364 10.237003 0.000000 46 H 8.332393 7.915493 4.775626 7.386214 4.298247 47 H 13.104333 11.234545 4.719091 11.424048 2.460389 48 H 10.350170 10.114540 6.331464 8.976991 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217483913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674610687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 458. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001180 -0.000002354 -0.000001382 2 9 0.000000672 -0.000000944 0.000000753 3 9 -0.000000617 0.000000908 0.000002154 4 8 -0.000000425 0.000000836 0.000000387 5 7 0.000000090 -0.000000566 0.000001572 6 7 0.000000326 -0.000000590 -0.000001177 7 7 0.000000782 0.000001025 0.000002955 8 7 0.000001109 0.000000641 0.000004154 9 7 -0.000000513 0.000000886 -0.000002764 10 6 -0.000000065 0.000000027 0.000000548 11 6 0.000000089 -0.000000077 -0.000000537 12 6 0.000000381 -0.000000487 0.000000940 13 6 -0.000000193 0.000000301 0.000000902 14 6 -0.000000339 0.000000463 -0.000001062 15 6 0.000000033 0.000000159 -0.000000751 16 6 0.000000208 -0.000000275 0.000001163 17 6 -0.000000715 0.000001034 0.000001178 18 6 0.000000593 -0.000000934 -0.000001530 19 6 0.000000021 -0.000000019 0.000001463 20 6 -0.000000831 0.000001220 0.000001654 21 6 0.000000268 -0.000001009 0.000002412 22 6 0.000000822 -0.000000675 -0.000001555 23 6 -0.000000356 0.000000747 0.000001703 24 6 0.000000154 -0.000000475 -0.000001836 25 6 -0.000001188 -0.000001099 0.000002222 26 6 0.000000365 -0.000000761 -0.000002309 27 6 -0.000000347 0.000000354 -0.000001418 28 6 0.000000290 -0.000000519 -0.000002471 29 6 -0.000000569 0.000000746 -0.000001756 30 6 -0.000000207 0.000000277 -0.000002307 31 6 -0.000000550 0.000000548 -0.000002485 32 1 0.000000357 -0.000000624 -0.000000538 33 1 0.000000449 -0.000000657 0.000000743 34 1 0.000000753 -0.000001131 0.000000889 35 1 -0.000000644 0.000000925 -0.000001123 36 1 -0.000000543 0.000000770 -0.000000790 37 1 -0.000000260 0.000000314 -0.000001789 38 1 -0.000000421 0.000000687 0.000001081 39 1 -0.000000945 0.000001426 0.000001105 40 1 0.000000347 -0.000000448 0.000001598 41 1 -0.000001191 0.000001825 0.000001857 42 1 0.000000827 -0.000001224 0.000002581 43 1 0.000001199 -0.000001800 -0.000001854 44 1 -0.000000315 0.000000697 0.000003588 45 1 0.000000840 -0.000001349 -0.000002515 46 1 -0.000000505 0.000000731 -0.000001148 47 1 0.000000478 -0.000000810 -0.000002932 48 1 -0.000000894 0.000001282 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004154 RMS 0.000001239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000887 RMS 0.000000121 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= 4.96D-11 DEPred=-3.45D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.52661917D-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= 2.00982435D-03 Quartic linear search produced a step of -0.79195. Iteration 1 RMS(Cart)= 0.00004308 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000282 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-3.809565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758226 -1.641741 2.626070 2 9 0 -3.561105 -1.002402 1.756601 3 9 0 -6.955656 -0.902763 -1.472360 4 8 0 -0.769954 0.268931 -1.209495 5 7 0 -2.130610 1.985610 0.760048 6 7 0 1.554259 -1.071640 0.258289 7 7 0 -1.849544 2.695007 -0.354503 8 7 0 -3.718462 3.485811 0.630243 9 7 0 8.607262 0.942475 -1.740259 10 6 0 -1.496285 -0.218690 -0.105507 11 6 0 -0.874466 -1.586283 0.302049 12 6 0 -1.374059 0.792762 1.062275 13 6 0 -2.971539 -0.418628 -0.465978 14 6 0 -0.802690 -2.538980 -0.892596 15 6 0 0.487234 -1.411447 0.912910 16 6 0 -3.933903 -0.794985 0.471499 17 6 0 -3.418638 -0.215449 -1.772592 18 6 0 2.653125 -0.967868 1.079333 19 6 0 -5.274816 -0.964052 0.165441 20 6 0 -4.753965 -0.374378 -2.131852 21 6 0 -3.251867 2.459122 1.323184 22 6 0 2.408395 -1.239980 2.402979 23 6 0 -5.662023 -0.746228 -1.150345 24 6 0 3.939740 -0.572671 0.493817 25 6 0 -2.830384 3.583200 -0.386487 26 6 0 5.137023 -0.648923 1.222006 27 6 0 3.977523 -0.103024 -0.828187 28 6 0 6.339017 -0.258860 0.653324 29 6 0 5.174313 0.288214 -1.408359 30 6 0 6.362756 0.213470 -0.667786 31 6 0 7.599850 0.615120 -1.259162 32 1 0 -1.534433 -2.011544 1.065262 33 1 0 -0.322349 1.061070 1.186841 34 1 0 -1.753683 0.384212 1.997437 35 1 0 -0.131603 -2.137488 -1.653271 36 1 0 -1.793625 -2.675206 -1.333723 37 1 0 -0.427019 -3.514988 -0.574545 38 1 0 -0.980843 1.219540 -1.284108 39 1 0 -2.686660 0.069150 -2.520302 40 1 0 -5.989027 -1.252760 0.927843 41 1 0 -5.091599 -0.214718 -3.150112 42 1 0 -3.676748 2.036333 2.222520 43 1 0 3.091388 -1.215977 3.240747 44 1 0 -2.896476 4.326354 -1.168970 45 1 0 5.135857 -1.027447 2.239235 46 1 0 3.050980 -0.047820 -1.389614 47 1 0 7.261738 -0.322086 1.221089 48 1 0 5.196941 0.653461 -2.430151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452118 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549457 4.266678 6.301180 0.000000 5 N 4.998509 3.459429 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058347 4.814229 7 N 5.872960 4.588794 6.345544 2.789690 1.350728 8 N 7.093367 4.630065 5.844651 4.735679 2.188316 9 N 9.346142 12.809362 15.674217 9.416345 11.074366 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110413 6.371546 2.395309 3.813933 12 C 3.594287 2.913395 6.360298 2.408377 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826776 14 C 3.952533 4.121672 6.393147 2.825927 4.996651 15 C 1.749683 4.155500 7.832297 2.984760 4.291442 16 C 5.232136 1.354063 3.594606 3.737409 3.326685 17 C 6.231271 3.618674 3.615665 2.750859 3.594154 18 C 2.537152 6.251123 9.942034 4.299520 5.631083 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139677 4.562304 21 C 5.881789 3.502232 5.730217 4.167888 1.341102 22 C 1.712962 6.009091 10.139892 5.042686 5.805706 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618528 11.076302 5.078463 6.592786 25 C 7.018093 5.114149 6.190383 3.988370 2.087227 26 C 4.704354 8.721707 12.391809 6.453451 7.744202 27 C 4.966227 8.020032 10.981299 4.777267 6.647869 28 C 6.078595 9.989119 13.478927 7.367913 8.762627 29 C 6.285155 9.380309 12.188465 5.947624 7.806731 30 C 6.760329 10.287810 13.389302 7.153467 8.792978 31 C 8.185125 11.673822 14.635989 8.377108 10.031815 32 H 2.798064 2.367218 6.087575 3.310515 4.052878 33 H 3.247185 3.882278 7.411393 2.563252 2.075268 34 H 3.287758 2.290736 6.384067 3.356400 2.058563 35 H 4.398901 4.967609 6.937217 2.528890 5.178811 36 H 4.822858 3.933493 5.459610 3.119499 5.120610 37 H 3.893302 4.644333 7.088927 3.852117 5.911001 38 H 5.147892 4.565161 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839623 40 H 6.968552 2.577659 2.611100 5.841445 5.040097 41 H 8.343928 5.199874 2.600570 4.761987 5.375709 42 H 5.775818 3.076420 5.748187 4.832378 2.128835 43 H 2.450050 6.819382 11.102007 6.076148 6.608577 44 H 7.960988 6.115255 6.626663 4.581094 3.128377 45 H 4.437415 8.710380 12.648959 6.960814 8.004252 46 H 4.891116 7.384413 10.043432 3.838269 5.966972 47 H 6.783150 10.857418 14.481924 8.412200 9.682676 48 H 7.108833 9.847545 12.289215 6.102598 8.102160 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692824 12.806691 0.000000 10 C 3.188369 2.945576 4.382092 10.300602 0.000000 11 C 2.483039 4.439739 5.824274 10.023413 1.556622 12 C 3.563346 2.419066 3.596581 10.368384 1.549738 13 C 4.629669 3.311498 4.123620 11.727959 1.531760 14 C 3.005467 5.364706 6.864320 10.069074 2.546435 15 C 1.297128 4.891813 6.461496 8.860876 2.528674 16 C 5.499266 4.148117 4.289153 12.852683 2.570415 17 C 5.439416 3.597747 4.422990 12.081561 2.544528 18 C 1.375640 5.978843 7.786788 6.859392 4.379808 19 C 6.830554 5.039001 4.737041 14.141380 3.860864 20 C 6.781787 4.584294 4.858240 13.431673 3.839634 21 C 6.057981 2.199269 1.323620 12.341955 3.506267 22 C 2.314645 6.420114 7.938140 7.768879 4.752059 23 C 7.359679 5.197159 4.985788 14.380968 4.327049 24 C 2.448461 6.701729 8.668215 5.391894 5.480407 25 C 6.427158 1.323615 1.353480 11.816340 4.038952 26 C 3.734118 7.904389 9.791110 4.832196 6.778508 27 C 2.826809 6.481362 8.615970 4.833160 5.522519 28 C 4.869350 8.763195 10.732008 3.509613 7.872065 29 C 4.210903 7.499189 9.667574 3.510463 6.815516 30 C 5.062683 8.584757 10.678205 2.592191 7.890973 31 C 6.457320 9.717787 11.828564 1.163398 9.206836 32 H 3.327859 4.926119 5.931285 10.929371 2.141607 33 H 2.988698 2.716213 4.209841 9.397869 2.164735 34 H 4.010813 3.298573 3.917844 11.028654 2.202752 35 H 2.762648 5.290664 7.049929 9.266148 2.817750 36 H 4.039091 5.459046 6.746873 11.019589 2.762498 37 H 3.254078 6.374639 7.829195 10.141307 3.496985 38 H 3.749031 1.948284 4.036742 9.602947 1.929582 39 H 5.196861 3.505221 4.760685 11.354463 2.707596 40 H 7.575110 5.862132 5.262898 14.999650 4.724600 41 H 7.517908 5.176181 5.465391 13.819753 4.711254 42 H 6.393836 3.227006 2.153618 12.953650 3.906310 43 H 3.358371 7.254959 8.677304 7.739135 5.765305 44 H 7.140340 2.102550 2.149265 12.004707 4.873286 45 H 4.093158 8.329463 10.067637 5.636277 7.080764 46 H 2.450298 5.710489 7.898843 5.654725 4.728186 47 H 5.836448 9.726294 11.636751 3.489861 8.858528 48 H 4.844874 7.624249 9.842390 3.491385 7.138900 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557546 3.637755 1.395858 3.607822 4.888575 18 C 3.664765 4.395261 5.858881 4.277798 2.217102 19 C 4.446224 4.371110 2.449747 4.857958 5.827529 20 C 4.737415 4.794624 2.440110 4.672669 6.149492 21 C 4.802089 2.524083 3.400166 5.990758 5.397269 22 C 3.912928 4.498498 6.152172 4.781138 2.437327 23 C 5.073051 5.064663 2.795423 5.185896 6.520192 24 C 4.923491 5.515797 6.979306 5.317815 3.577567 25 C 5.569852 3.465016 4.005105 6.469063 6.135269 26 C 6.153289 6.670694 8.285596 6.582101 4.722025 27 C 5.198008 5.745929 6.965648 5.365488 4.114062 28 C 7.343010 7.795172 9.378956 7.654593 5.969859 29 C 6.559495 7.017106 8.230590 6.632014 5.499623 30 C 7.520444 7.949025 9.357849 7.679201 6.297676 31 C 8.893683 9.271013 10.651387 8.982505 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616066 34 H 2.744123 1.088832 2.862889 4.219210 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733727 38 H 3.224881 2.417079 2.704774 3.783054 3.728838 39 H 3.740343 3.883476 2.130571 3.605706 4.904357 40 H 5.163487 5.049769 3.426916 5.645039 6.478222 41 H 5.619859 5.707829 3.426486 5.375250 7.004547 42 H 4.966320 2.862693 3.708392 6.236798 5.562464 43 H 4.949856 5.359197 7.150850 5.830841 3.498379 44 H 6.419634 4.447750 4.797363 7.182837 6.978974 45 H 6.339477 6.861297 8.568472 6.881819 4.849360 46 H 4.542875 5.128285 6.104206 4.615590 3.705926 47 H 8.284965 8.708909 10.371859 8.626544 6.868448 48 H 7.024482 7.442747 8.469440 6.967878 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432165 4.094505 6.831739 4.141354 4.714053 22 C 6.644801 7.241503 1.373309 8.007149 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083719 25 C 4.595911 4.086204 7.275281 5.192048 4.733802 26 C 9.103093 9.074958 2.508353 10.470054 10.447745 27 C 8.047276 7.457059 2.478026 9.345289 8.832443 28 C 10.288507 10.054789 3.777563 11.645447 11.437867 29 C 9.363055 8.615402 3.758024 10.640926 9.976631 30 C 10.408465 9.852931 4.267241 11.726632 11.228114 31 C 11.747810 11.061669 5.696007 13.049149 12.424067 32 H 2.755000 3.850922 4.315680 3.987152 4.823612 33 H 4.123103 4.469312 3.602997 5.447137 5.719567 34 H 2.910730 4.164707 4.700105 4.191944 5.160249 35 H 4.557900 3.809603 4.073063 5.580081 4.970295 36 H 3.372662 2.980550 5.339609 4.158634 3.833332 37 H 4.559699 4.612164 4.325554 5.527747 5.568761 38 H 3.982592 2.870654 4.855546 5.030653 4.182785 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338946 4.593262 7.099252 3.973374 5.092394 43 H 7.563113 8.277383 2.219312 8.917081 9.545819 44 H 5.476816 4.611398 7.992604 5.951937 5.145317 45 H 9.243348 9.483326 2.740964 10.615401 10.832427 46 H 7.267089 6.483111 2.664671 8.519187 7.846956 47 H 11.230667 11.092516 4.655797 12.597289 12.474857 48 H 9.689679 8.684215 4.627762 10.909222 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847473 0.000000 23 C 4.711844 8.831849 0.000000 24 C 7.848493 2.536773 9.743062 0.000000 25 C 2.089060 7.647809 5.229303 7.992545 0.000000 26 C 8.946713 3.031412 11.056985 1.403410 9.163934 27 C 7.965994 3.767660 9.666351 1.403456 7.754414 28 C 9.991056 4.412899 12.145605 2.424964 9.996027 29 C 9.120016 4.950957 10.888656 2.425606 8.716440 30 C 10.072135 5.213357 12.072664 2.799705 9.795307 31 C 11.306132 6.618450 13.332006 4.228497 10.879377 32 H 4.796140 4.234464 4.852519 5.688891 5.923531 33 H 3.248879 3.772371 6.102531 4.616795 3.889311 34 H 2.646588 4.486129 5.144079 5.965866 4.132300 35 H 6.302711 4.869320 5.724866 4.861530 6.450925 36 H 5.962127 5.803429 4.326556 6.374326 6.414029 37 H 6.875401 4.699030 5.950029 5.372822 7.496385 38 H 3.673158 5.579496 5.078936 5.530386 3.132637 39 H 4.561120 7.205005 3.375561 7.307942 4.113681 40 H 4.628867 8.526013 2.163880 9.961492 5.923766 41 H 5.526700 9.388178 2.146381 9.745329 5.212954 42 H 1.080777 6.913447 4.802102 8.234452 3.148975 43 H 7.577618 1.081162 9.804314 2.946043 8.441345 44 H 3.134277 8.478475 5.777517 8.573165 1.081169 45 H 9.129580 2.740626 11.320890 2.164255 9.571493 46 H 7.305471 4.027147 8.744223 2.147714 6.984340 47 H 10.875727 5.078812 13.146376 3.409895 10.940132 48 H 9.419676 5.892389 11.023345 3.410798 8.786233 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132638 8.076683 7.510990 8.385687 33 H 5.721019 4.889207 6.811803 6.127452 6.989184 34 H 7.010741 6.408453 8.228729 7.720479 8.544539 35 H 6.183968 4.658832 7.121696 5.839243 6.976739 36 H 7.659730 6.338598 8.713607 7.572291 8.678391 37 H 6.511566 5.577259 7.608500 6.821621 7.746686 38 H 6.870229 5.151934 7.714899 6.226456 7.437773 39 H 8.702328 6.877807 9.573001 7.942248 9.238213 40 H 11.146307 10.185168 12.371091 11.508806 12.540432 41 H 11.132325 9.362306 12.046869 10.424759 11.728066 42 H 9.267911 8.513020 10.394510 9.725249 10.605109 43 H 2.929418 4.310467 4.261212 5.311813 5.293562 44 H 9.747166 8.184581 10.470877 9.027819 10.143982 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303194 3.305281 0.000000 34 H 9.906934 2.580051 1.778741 0.000000 35 H 8.216297 3.061734 4.281751 4.724170 0.000000 36 H 9.953350 2.502550 4.741060 4.523081 1.775829 37 H 9.053017 2.485090 4.904461 4.855809 1.774381 38 H 8.601990 4.033102 2.562092 3.473269 3.482403 39 H 10.377902 4.302695 4.507414 4.623816 3.485586 40 H 13.889909 4.520846 6.126348 4.664960 6.461758 41 H 12.858351 5.800982 6.571342 6.164224 5.526223 42 H 11.887119 4.723777 3.643592 2.545259 6.708993 43 H 6.627845 5.173382 4.588799 5.251775 5.931970 44 H 11.133474 6.856815 4.778918 5.183878 7.047009 45 H 4.583456 6.843934 5.938135 7.036832 6.643036 46 H 4.598775 5.559553 4.387152 5.894366 3.816419 47 H 2.672886 8.958302 7.709258 9.076309 8.137513 48 H 2.673323 8.039375 6.611455 8.245435 6.065172 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120412 4.662402 2.400288 0.000000 40 H 4.973876 6.189570 6.007239 4.954067 0.000000 41 H 4.497766 6.267666 4.736811 2.502194 4.302630 42 H 6.196097 7.014376 4.497943 5.229191 4.223856 43 H 6.849707 5.676363 6.556609 8.259968 9.370423 44 H 7.089800 8.242463 3.651739 4.471455 6.714687 45 H 7.968617 6.711990 7.407895 9.222119 11.204176 46 H 5.511485 4.978158 4.227638 5.849158 9.409793 47 H 9.698651 8.516801 8.751729 10.635868 13.286645 48 H 7.819858 7.242110 6.308634 7.905739 11.833668 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431053 7.577728 0.000000 44 H 5.418932 4.165960 9.274565 0.000000 45 H 11.589066 9.330007 2.284387 10.237061 0.000000 46 H 8.332394 7.915397 4.775611 7.386089 4.298246 47 H 13.104345 11.234566 4.719097 11.424083 2.460391 48 H 10.350175 10.114446 6.331448 8.976866 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216984192 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674111406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 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 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001071 -0.000001624 -0.000001218 2 9 0.000000647 -0.000000945 0.000000798 3 9 -0.000000544 0.000000912 0.000002162 4 8 -0.000000408 0.000000698 0.000000549 5 7 0.000000458 -0.000000440 0.000002149 6 7 0.000000117 -0.000000181 -0.000001234 7 7 0.000000060 0.000000328 0.000002361 8 7 0.000000497 -0.000000272 0.000003542 9 7 -0.000000537 0.000000866 -0.000002762 10 6 -0.000000082 0.000000061 0.000000397 11 6 0.000000041 -0.000000201 -0.000000534 12 6 0.000000310 -0.000000594 0.000001008 13 6 -0.000000231 0.000000258 0.000000931 14 6 -0.000000372 0.000000537 -0.000001087 15 6 0.000000261 -0.000000465 -0.000000889 16 6 0.000000182 -0.000000198 0.000000985 17 6 -0.000000609 0.000001008 0.000001266 18 6 0.000000425 -0.000000703 -0.000001454 19 6 0.000000169 -0.000000038 0.000001585 20 6 -0.000000766 0.000001279 0.000001583 21 6 0.000000367 -0.000000710 0.000002421 22 6 0.000000889 -0.000001343 -0.000001592 23 6 -0.000000549 0.000000698 0.000001731 24 6 0.000000182 -0.000000389 -0.000001785 25 6 -0.000000380 0.000000175 0.000002935 26 6 0.000000536 -0.000000676 -0.000002216 27 6 -0.000000247 0.000000314 -0.000001681 28 6 0.000000309 -0.000000409 -0.000002727 29 6 -0.000000341 0.000000710 -0.000001687 30 6 -0.000000116 0.000000303 -0.000002330 31 6 -0.000000876 0.000000445 -0.000002297 32 1 0.000000418 -0.000000608 -0.000000549 33 1 0.000000473 -0.000000652 0.000000703 34 1 0.000000837 -0.000001091 0.000000920 35 1 -0.000000641 0.000000922 -0.000001142 36 1 -0.000000527 0.000000769 -0.000000781 37 1 -0.000000258 0.000000320 -0.000001780 38 1 -0.000000465 0.000000702 0.000001060 39 1 -0.000000972 0.000001431 0.000001070 40 1 0.000000316 -0.000000448 0.000001579 41 1 -0.000001200 0.000001829 0.000001823 42 1 0.000000931 -0.000001209 0.000002552 43 1 0.000001202 -0.000001896 -0.000001834 44 1 -0.000000347 0.000000683 0.000003559 45 1 0.000000832 -0.000001310 -0.000002488 46 1 -0.000000544 0.000000710 -0.000001150 47 1 0.000000414 -0.000000797 -0.000002904 48 1 -0.000000931 0.000001238 -0.000001547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001210 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 0.000000051 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= -5.28D-11 DEPred=-3.81D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.36589808D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Quartic linear search produced a step of -0.15663. Iteration 1 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 0.00000 -0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 -0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 -0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 -0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 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0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 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-0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14011 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.403194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641737 2.626068 2 9 0 -3.561108 -1.002408 1.756597 3 9 0 -6.955651 -0.902767 -1.472372 4 8 0 -0.769953 0.268946 -1.209486 5 7 0 -2.130619 1.985611 0.760063 6 7 0 1.554263 -1.071640 0.258287 7 7 0 -1.849554 2.695015 -0.354483 8 7 0 -3.718480 3.485803 0.630260 9 7 0 8.607270 0.942449 -1.740269 10 6 0 -1.496286 -0.218683 -0.105503 11 6 0 -0.874464 -1.586277 0.302046 12 6 0 -1.374065 0.792763 1.062284 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802685 -2.538967 -0.892605 15 6 0 0.487236 -1.411442 0.912908 16 6 0 -3.933903 -0.794987 0.471495 17 6 0 -3.418635 -0.215440 -1.772593 18 6 0 2.653127 -0.967865 1.079331 19 6 0 -5.274815 -0.964057 0.165433 20 6 0 -4.753960 -0.374372 -2.131856 21 6 0 -3.251882 2.459113 1.323197 22 6 0 2.408395 -1.239971 2.402978 23 6 0 -5.662020 -0.746229 -1.150354 24 6 0 3.939744 -0.572673 0.493815 25 6 0 -2.830402 3.583198 -0.386469 26 6 0 5.137022 -0.648893 1.222015 27 6 0 3.977533 -0.103063 -0.828202 28 6 0 6.339017 -0.258836 0.653331 29 6 0 5.174325 0.288169 -1.408376 30 6 0 6.362762 0.213456 -0.667792 31 6 0 7.599857 0.615099 -1.259170 32 1 0 -1.534430 -2.011543 1.065256 33 1 0 -0.322355 1.061075 1.186852 34 1 0 -1.753687 0.384207 1.997445 35 1 0 -0.131599 -2.137470 -1.653277 36 1 0 -1.793620 -2.675192 -1.333733 37 1 0 -0.427013 -3.514976 -0.574558 38 1 0 -0.980846 1.219555 -1.284096 39 1 0 -2.686656 0.069164 -2.520300 40 1 0 -5.989028 -1.252771 0.927832 41 1 0 -5.091592 -0.214709 -3.150117 42 1 0 -3.676762 2.036317 2.222530 43 1 0 3.091387 -1.215967 3.240748 44 1 0 -2.896495 4.326356 -1.168949 45 1 0 5.135852 -1.027385 2.239256 46 1 0 3.050993 -0.047883 -1.389637 47 1 0 7.261734 -0.322037 1.221105 48 1 0 5.196957 0.653386 -2.430178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998506 3.459427 6.050407 2.945755 0.000000 6 N 2.562240 5.330736 8.685755 3.058351 4.814241 7 N 5.872957 4.588792 6.345545 2.789691 1.350728 8 N 7.093365 4.630058 5.844645 4.735678 2.188316 9 N 9.346142 12.809370 15.674218 9.416351 11.074390 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594285 2.913395 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826776 14 C 3.952535 4.121672 6.393142 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984759 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326685 17 C 6.231270 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251128 9.942035 4.299520 5.631091 19 C 6.550693 2.338817 2.347631 4.868724 4.352021 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881787 3.502225 5.730213 4.167887 1.341102 22 C 1.712962 6.009094 10.139892 5.042681 5.805704 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618535 11.076303 5.078465 6.592800 25 C 7.018090 5.114142 6.190375 3.988367 2.087228 26 C 4.704354 8.721710 12.391809 6.453448 7.744199 27 C 4.966228 8.020044 10.981302 4.777279 6.647907 28 C 6.078595 9.989123 13.478927 7.367911 8.762630 29 C 6.285156 9.380321 12.188467 5.947635 7.806769 30 C 6.760330 10.287818 13.389303 7.153471 8.792999 31 C 8.185125 11.673830 14.635989 8.377113 10.031838 32 H 2.798066 2.367220 6.087576 3.310515 4.052879 33 H 3.247182 3.882279 7.411394 2.563250 2.075267 34 H 3.287755 2.290738 6.384071 3.356400 2.058563 35 H 4.398902 4.967609 6.937211 2.528890 5.178811 36 H 4.822860 3.933492 5.459604 3.119500 5.120608 37 H 3.893306 4.644333 7.088922 3.852117 5.911001 38 H 5.147888 4.565160 6.343342 0.976575 2.467267 39 H 6.424913 4.494973 4.501902 2.330642 3.839626 40 H 6.968555 2.577659 2.611099 5.841446 5.040097 41 H 8.343927 5.199874 2.600570 4.761988 5.375711 42 H 5.775816 3.076413 5.748184 4.832377 2.128835 43 H 2.450049 6.819384 11.102007 6.076142 6.608573 44 H 7.960986 6.115248 6.626654 4.581092 3.128377 45 H 4.437414 8.710379 12.648959 6.960807 8.004234 46 H 4.891118 7.384429 10.043436 3.838290 5.967027 47 H 6.783149 10.857419 14.481923 8.412195 9.682670 48 H 7.108835 9.847560 12.289218 6.102614 8.102211 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692851 12.806724 0.000000 10 C 3.188374 2.945577 4.382090 10.300608 0.000000 11 C 2.483039 4.439740 5.824272 10.023412 1.556622 12 C 3.563357 2.419066 3.596581 10.368402 1.549739 13 C 4.629672 3.311498 4.123615 11.727964 1.531760 14 C 3.005463 5.364706 6.864316 10.069064 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148116 4.289147 12.852689 2.570415 17 C 5.439417 3.597749 4.422986 12.081562 2.544528 18 C 1.375641 5.978850 7.786797 6.859392 4.379810 19 C 6.830556 5.039001 4.737034 14.141384 3.860864 20 C 6.781788 4.584296 4.858236 13.431673 3.839634 21 C 6.057993 2.199269 1.323619 12.341984 3.506265 22 C 2.314645 6.420111 7.938140 7.768880 4.752057 23 C 7.359681 5.197160 4.985783 14.380969 4.327050 24 C 2.448461 6.701743 8.668232 5.391894 5.480412 25 C 6.427170 1.323615 1.353480 11.816373 4.038949 26 C 3.734120 7.904385 9.791109 4.832195 6.778508 27 C 2.826806 6.481403 8.616013 4.833159 5.522531 28 C 4.869352 8.763197 10.732013 3.509612 7.872066 29 C 4.210901 7.499231 9.667620 3.510463 6.815528 30 C 5.062683 8.584779 10.678233 2.592191 7.890979 31 C 6.457319 9.717812 11.828594 1.163398 9.206843 32 H 3.327859 4.926119 5.931283 10.929370 2.141607 33 H 2.988712 2.716212 4.209842 9.397889 2.164735 34 H 4.010822 3.298573 3.917844 11.028670 2.202753 35 H 2.762644 5.290666 7.049926 9.266137 2.817750 36 H 4.039088 5.459046 6.746867 11.019579 2.762497 37 H 3.254071 6.374640 7.829192 10.141291 3.496985 38 H 3.749039 1.948285 4.036742 9.602961 1.929582 39 H 5.196861 3.505224 4.760684 11.354463 2.707597 40 H 7.575113 5.862132 5.262890 14.999655 4.724600 41 H 7.517908 5.176183 5.465388 13.819751 4.711254 42 H 6.393846 3.227006 2.153618 12.953677 3.906307 43 H 3.358371 7.254954 8.677302 7.739138 5.765303 44 H 7.140351 2.102550 2.149266 12.004743 4.873283 45 H 4.093162 8.329444 10.067618 5.636276 7.080759 46 H 2.450292 5.710551 7.898905 5.654725 4.728205 47 H 5.836450 9.726286 11.636745 3.489861 8.858526 48 H 4.844871 7.624307 9.842453 3.491385 7.138916 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834939 4.485681 17 C 3.557545 3.637756 1.395858 3.607818 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794625 2.440110 4.672664 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397271 22 C 3.912929 4.498496 6.152171 4.781140 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515808 6.979309 5.317811 3.577567 25 C 5.569849 3.465016 4.005099 6.469059 6.135270 26 C 6.153292 6.670693 8.285596 6.582107 4.722027 27 C 5.198005 5.745958 6.965657 5.365470 4.114060 28 C 7.343011 7.795174 9.378957 7.654596 5.969860 29 C 6.559492 7.017135 8.230598 6.631996 5.499622 30 C 7.520443 7.949041 9.357853 7.679194 6.297676 31 C 8.893681 9.271029 10.651391 8.982495 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845378 1.092520 3.455362 4.185112 2.616070 34 H 2.744124 1.088832 2.862892 4.219211 3.069579 35 H 2.163088 4.183810 3.525531 1.090954 2.737769 36 H 2.169414 4.235993 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645037 6.478224 41 H 5.619857 5.707831 3.426486 5.375245 7.004546 42 H 4.966318 2.862692 3.708388 6.236794 5.562466 43 H 4.949856 5.359194 7.150849 5.830843 3.498378 44 H 6.419632 4.447750 4.797356 7.182832 6.978975 45 H 6.339483 6.861284 8.568469 6.881835 4.849364 46 H 4.542869 5.128328 6.104218 4.615559 3.705922 47 H 8.284967 8.708904 10.371858 8.626552 6.868450 48 H 7.024478 7.442785 8.469451 6.967852 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432159 4.094503 6.831748 4.141348 4.714050 22 C 6.644802 7.241501 1.373309 8.007150 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707785 1.467784 9.228711 9.083720 25 C 4.595903 4.086198 7.275290 5.192040 4.733795 26 C 9.103094 9.074956 2.508353 10.470055 10.447744 27 C 8.047285 7.457063 2.478026 9.345296 8.832445 28 C 10.288509 10.054788 3.777563 11.645449 11.437866 29 C 9.363063 8.615406 3.758024 10.640933 9.976634 30 C 10.408470 9.852932 4.267242 11.726636 11.228114 31 C 11.747816 11.061671 5.696007 13.049153 12.424066 32 H 2.755001 3.850922 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603006 5.447138 5.719568 34 H 2.910733 4.164710 4.700111 4.191947 5.160253 35 H 4.557898 3.809598 4.073061 5.580078 4.970289 36 H 3.372659 2.980545 5.339608 4.158629 3.833326 37 H 4.559698 4.612160 4.325551 5.527744 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338941 4.593260 7.099261 3.973369 5.092392 43 H 7.563114 8.277380 2.219312 8.917082 9.545817 44 H 5.476809 4.611392 7.992613 5.951928 5.145310 45 H 9.243346 9.483324 2.740965 10.615401 10.832425 46 H 7.267101 6.483118 2.664670 8.519196 7.846960 47 H 11.230667 11.092514 4.655797 12.597289 12.474854 48 H 9.689690 8.684221 4.627762 10.909231 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847473 0.000000 23 C 4.711840 8.831849 0.000000 24 C 7.848508 2.536774 9.743063 0.000000 25 C 2.089060 7.647808 5.229295 7.992562 0.000000 26 C 8.946712 3.031411 11.056985 1.403410 9.163933 27 C 7.966034 3.767662 9.666355 1.403456 7.754459 28 C 9.991062 4.412899 12.145606 2.424964 9.996033 29 C 9.120057 4.950959 10.888660 2.425607 8.716488 30 C 10.072160 5.213358 12.072666 2.799705 9.795335 31 C 11.306159 6.618451 13.332008 4.228497 10.879408 32 H 4.796138 4.234465 4.852520 5.688891 5.923528 33 H 3.248881 3.772369 6.102532 4.616809 3.889312 34 H 2.646588 4.486128 5.144083 5.965876 4.132300 35 H 6.302709 4.869321 5.724861 4.861526 6.450921 36 H 5.962121 5.803430 4.326551 6.374322 6.414022 37 H 6.875398 4.699033 5.950025 5.372815 7.496381 38 H 3.673157 5.579493 5.078935 5.530394 3.132635 39 H 4.561119 7.205001 3.375561 7.307942 4.113677 40 H 4.628862 8.526015 2.163879 9.961496 5.923757 41 H 5.526698 9.388175 2.146381 9.745328 5.212948 42 H 1.080777 6.913447 4.802099 8.234467 3.148975 43 H 7.577616 1.081162 9.804313 2.946044 8.441343 44 H 3.134276 8.478474 5.777508 8.573181 1.081169 45 H 9.129562 2.740624 11.320890 2.164255 9.571474 46 H 7.305528 4.027150 8.744229 2.147713 6.984405 47 H 10.875722 5.078811 13.146375 3.409895 10.940126 48 H 9.419732 5.892392 11.023350 3.410798 8.786298 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721016 4.889243 6.811806 6.127486 6.989203 34 H 7.010739 6.408478 8.228731 7.720504 8.544554 35 H 6.183975 4.658812 7.121698 5.839223 6.976730 36 H 7.659735 6.338582 8.713610 7.572274 8.678384 37 H 6.511574 5.577231 7.608504 6.821594 7.746673 38 H 6.870226 5.151959 7.714899 6.226480 7.437785 39 H 8.702325 6.877810 9.572998 7.942251 9.238213 40 H 11.146309 10.185176 12.371093 11.508814 12.540437 41 H 11.132323 9.362306 12.046867 10.424759 11.728065 42 H 9.267911 8.513057 10.394515 9.725288 10.605132 43 H 2.929416 4.310471 4.261212 5.311818 5.293565 44 H 9.747164 8.184627 10.470883 9.027869 10.144011 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303214 3.305282 0.000000 34 H 9.906949 2.580052 1.778741 0.000000 35 H 8.216287 3.061734 4.281753 4.724172 0.000000 36 H 9.953341 2.502550 4.741061 4.523081 1.775829 37 H 9.053003 2.485090 4.904463 4.855810 1.774381 38 H 8.602003 4.033102 2.562092 3.473269 3.482403 39 H 10.377901 4.302694 4.507414 4.623819 3.485581 40 H 13.889914 4.520847 6.126349 4.664963 6.461756 41 H 12.858349 5.800981 6.571343 6.164227 5.526217 42 H 11.887145 4.723774 3.643593 2.545259 6.708991 43 H 6.627848 5.173383 4.588795 5.251771 5.931972 44 H 11.133507 6.856812 4.778918 5.183879 7.047005 45 H 4.583455 6.843939 5.938118 7.036818 6.643052 46 H 4.598774 5.559548 4.387205 5.894402 3.816382 47 H 2.672885 8.958304 7.709253 9.076304 8.137520 48 H 2.673323 8.039371 6.611499 8.245468 6.065143 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120407 4.662398 2.400289 0.000000 40 H 4.973872 6.189568 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736811 2.502193 4.302630 42 H 6.196091 7.014372 4.497943 5.229191 4.223851 43 H 6.849708 5.676367 6.556605 8.259964 9.370425 44 H 7.089793 8.242459 3.651738 4.471451 6.714678 45 H 7.968632 6.712014 7.407884 9.222116 11.204177 46 H 5.511457 4.978114 4.227679 5.849164 9.409803 47 H 9.698658 8.516812 8.751723 10.635864 13.286646 48 H 7.819833 7.242072 6.308668 7.905744 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431051 7.577727 0.000000 44 H 5.418925 4.165960 9.274562 0.000000 45 H 11.589064 9.329990 2.284379 10.237041 0.000000 46 H 8.332396 7.915449 4.775617 7.386156 4.298246 47 H 13.104341 11.234561 4.719095 11.424077 2.460390 48 H 10.350176 10.114498 6.331454 8.976935 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213667986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670795161 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 813. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 813. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000780 -0.000000990 -0.000001112 2 9 0.000000669 -0.000000953 0.000000852 3 9 -0.000000540 0.000000919 0.000002166 4 8 -0.000000459 0.000000632 0.000000427 5 7 0.000000503 -0.000000223 0.000001915 6 7 0.000000026 0.000000110 -0.000001042 7 7 -0.000000557 -0.000000179 0.000001879 8 7 -0.000000197 -0.000000617 0.000002921 9 7 -0.000000640 0.000000841 -0.000002709 10 6 0.000000051 0.000000088 0.000000567 11 6 0.000000186 -0.000000214 -0.000000510 12 6 0.000000434 -0.000000632 0.000000982 13 6 -0.000000052 0.000000333 0.000000863 14 6 -0.000000382 0.000000491 -0.000001109 15 6 0.000000424 -0.000000959 -0.000001048 16 6 0.000000128 -0.000000235 0.000001216 17 6 -0.000000759 0.000001047 0.000001067 18 6 0.000000418 -0.000000402 -0.000001545 19 6 -0.000000069 -0.000000027 0.000001373 20 6 -0.000000863 0.000001228 0.000001681 21 6 0.000000710 -0.000000689 0.000002883 22 6 0.000001026 -0.000001877 -0.000001720 23 6 -0.000000327 0.000000733 0.000001741 24 6 0.000000139 -0.000000325 -0.000001816 25 6 0.000000622 0.000000709 0.000003641 26 6 0.000000369 -0.000000730 -0.000002285 27 6 -0.000000311 0.000000295 -0.000001497 28 6 0.000000238 -0.000000532 -0.000002404 29 6 -0.000000665 0.000000688 -0.000001811 30 6 -0.000000251 0.000000281 -0.000002272 31 6 -0.000000297 0.000000625 -0.000002594 32 1 0.000000379 -0.000000579 -0.000000502 33 1 0.000000464 -0.000000683 0.000000721 34 1 0.000000774 -0.000001136 0.000000934 35 1 -0.000000653 0.000000921 -0.000001129 36 1 -0.000000551 0.000000745 -0.000000810 37 1 -0.000000256 0.000000319 -0.000001793 38 1 -0.000000458 0.000000748 0.000001104 39 1 -0.000000919 0.000001443 0.000001098 40 1 0.000000371 -0.000000447 0.000001612 41 1 -0.000001168 0.000001827 0.000001863 42 1 0.000000840 -0.000001205 0.000002636 43 1 0.000001260 -0.000001937 -0.000001828 44 1 -0.000000410 0.000000676 0.000003542 45 1 0.000000851 -0.000001361 -0.000002498 46 1 -0.000000487 0.000000752 -0.000001149 47 1 0.000000504 -0.000000825 -0.000002902 48 1 -0.000000897 0.000001305 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003641 RMS 0.000001218 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 0.000000072 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= 6.82D-12 DEPred=-2.40D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.50259023D-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= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00002 -0.00002 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00446 D4 3.12581 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 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0.00000 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.268398D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641743 2.626069 2 9 0 -3.561107 -1.002399 1.756601 3 9 0 -6.955654 -0.902760 -1.472364 4 8 0 -0.769954 0.268938 -1.209491 5 7 0 -2.130613 1.985610 0.760056 6 7 0 1.554260 -1.071635 0.258289 7 7 0 -1.849547 2.695011 -0.354492 8 7 0 -3.718475 3.485801 0.630247 9 7 0 8.607264 0.942467 -1.740264 10 6 0 -1.496285 -0.218687 -0.105505 11 6 0 -0.874465 -1.586281 0.302047 12 6 0 -1.374060 0.792762 1.062279 13 6 0 -2.971538 -0.418624 -0.465977 14 6 0 -0.802689 -2.538974 -0.892601 15 6 0 0.487235 -1.411446 0.912909 16 6 0 -3.933903 -0.794982 0.471498 17 6 0 -3.418636 -0.215445 -1.772592 18 6 0 2.653126 -0.967868 1.079332 19 6 0 -5.274816 -0.964049 0.165438 20 6 0 -4.753962 -0.374374 -2.131854 21 6 0 -3.251876 2.459113 1.323188 22 6 0 2.408397 -1.239990 2.402976 23 6 0 -5.662022 -0.746225 -1.150349 24 6 0 3.939741 -0.572671 0.493816 25 6 0 -2.830389 3.583201 -0.386475 26 6 0 5.137021 -0.648898 1.222013 27 6 0 3.977528 -0.103051 -0.828197 28 6 0 6.339015 -0.258837 0.653330 29 6 0 5.174319 0.288186 -1.408370 30 6 0 6.362758 0.213466 -0.667789 31 6 0 7.599852 0.615113 -1.259166 32 1 0 -1.534432 -2.011543 1.065259 33 1 0 -0.322350 1.061072 1.186844 34 1 0 -1.753681 0.384209 1.997441 35 1 0 -0.131603 -2.137479 -1.653275 36 1 0 -1.793624 -2.675200 -1.333728 37 1 0 -0.427017 -3.514982 -0.574552 38 1 0 -0.980842 1.219547 -1.284102 39 1 0 -2.686657 0.069155 -2.520301 40 1 0 -5.989028 -1.252758 0.927840 41 1 0 -5.091595 -0.214713 -3.150114 42 1 0 -3.676758 2.036318 2.222520 43 1 0 3.091392 -1.215997 3.240744 44 1 0 -2.896482 4.326358 -1.168956 45 1 0 5.135852 -1.027399 2.239251 46 1 0 3.050987 -0.047866 -1.389630 47 1 0 7.261732 -0.322044 1.221102 48 1 0 5.196949 0.653412 -2.430169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266678 6.301179 0.000000 5 N 4.998508 3.459424 6.050405 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058346 4.814229 7 N 5.872960 4.588790 6.345543 2.789691 1.350728 8 N 7.093368 4.630051 5.844636 4.735676 2.188317 9 N 9.346143 12.809365 15.674216 9.416346 11.074373 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594287 2.913394 6.360299 2.408377 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251126 9.942034 4.299520 5.631086 19 C 6.550693 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562305 21 C 5.881789 3.502219 5.730207 4.167886 1.341102 22 C 1.712962 6.009096 10.139893 5.042688 5.805712 23 C 7.502191 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618531 11.076301 5.078463 6.592790 25 C 7.018093 5.114142 6.190380 3.988370 2.087227 26 C 4.704354 8.721708 12.391808 6.453448 7.744194 27 C 4.966228 8.020039 10.981299 4.777273 6.647889 28 C 6.078595 9.989120 13.478925 7.367909 8.762621 29 C 6.285156 9.380315 12.188465 5.947629 7.806750 30 C 6.760330 10.287813 13.389301 7.153467 8.792985 31 C 8.185125 11.673825 14.635987 8.377108 10.031822 32 H 2.798065 2.367222 6.087575 3.310515 4.052878 33 H 3.247187 3.882279 7.411393 2.563250 2.075267 34 H 3.287755 2.290737 6.384071 3.356400 2.058564 35 H 4.398901 4.967612 6.937214 2.528889 5.178810 36 H 4.822858 3.933496 5.459607 3.119500 5.120609 37 H 3.893302 4.644338 7.088926 3.852117 5.911001 38 H 5.147890 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761987 5.375711 42 H 5.775818 3.076403 5.748174 4.832375 2.128835 43 H 2.450050 6.819388 11.102010 6.076151 6.608588 44 H 7.960988 6.115248 6.626659 4.581094 3.128377 45 H 4.437415 8.710378 12.648958 6.960808 8.004233 46 H 4.891117 7.384423 10.043433 3.838281 5.967005 47 H 6.783150 10.857417 14.481922 8.412195 9.682664 48 H 7.108834 9.847553 12.289215 6.102606 8.102188 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692833 12.806706 0.000000 10 C 3.188368 2.945577 4.382087 10.300603 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368389 1.549739 13 C 4.629669 3.311498 4.123610 11.727960 1.531760 14 C 3.005468 5.364706 6.864313 10.069070 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499266 4.148114 4.289139 12.852685 2.570415 17 C 5.439414 3.597749 4.422981 12.081559 2.544528 18 C 1.375640 5.978846 7.786793 6.859392 4.379809 19 C 6.830554 5.038999 4.737025 14.141380 3.860864 20 C 6.781786 4.584295 4.858228 13.431670 3.839634 21 C 6.057981 2.199269 1.323620 12.341967 3.506263 22 C 2.314645 6.420121 7.938150 7.768881 4.752061 23 C 7.359679 5.197159 4.985774 14.380966 4.327050 24 C 2.448461 6.701733 8.668223 5.391895 5.480408 25 C 6.427158 1.323615 1.353480 11.816351 4.038952 26 C 3.734120 7.904380 9.791105 4.832196 6.778505 27 C 2.826806 6.481384 8.615995 4.833160 5.522525 28 C 4.869351 8.763189 10.732006 3.509612 7.872063 29 C 4.210901 7.499210 9.667599 3.510463 6.815521 30 C 5.062683 8.584764 10.678218 2.592191 7.890974 31 C 6.457319 9.717795 11.828578 1.163398 9.206837 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988698 2.716211 4.209843 9.397874 2.164734 34 H 4.010811 3.298573 3.917844 11.028657 2.202753 35 H 2.762649 5.290665 7.049922 9.266144 2.817750 36 H 4.039092 5.459047 6.746864 11.019585 2.762498 37 H 3.254079 6.374640 7.829189 10.141300 3.496985 38 H 3.749030 1.948286 4.036741 9.602949 1.929582 39 H 5.196858 3.505225 4.760680 11.354461 2.707596 40 H 7.575110 5.862129 5.262880 14.999651 4.724600 41 H 7.517906 5.176183 5.465381 13.819750 4.711254 42 H 6.393835 3.227006 2.153619 12.953663 3.906304 43 H 3.358371 7.254969 8.677320 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004719 4.873285 45 H 4.093162 8.329444 10.067620 5.636276 7.080759 46 H 2.450292 5.710527 7.898881 5.654725 4.728196 47 H 5.836449 9.726280 11.636741 3.489862 8.858524 48 H 4.844871 7.624281 9.842426 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888574 18 C 3.664765 4.395263 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827530 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802085 2.524083 3.400158 5.990753 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073051 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005103 6.469062 6.135269 26 C 6.153291 6.670687 8.285594 6.582107 4.722027 27 C 5.198005 5.745944 6.965652 5.365477 4.114060 28 C 7.343011 7.795167 9.378955 7.654597 5.969860 29 C 6.559492 7.017119 8.230593 6.632003 5.499622 30 C 7.520443 7.949029 9.357850 7.679198 6.297676 31 C 8.893681 9.271017 10.651387 8.982501 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966315 2.862693 3.708382 6.236790 5.562463 43 H 4.949856 5.359205 7.150854 5.830838 3.498378 44 H 6.419634 4.447750 4.797361 7.182836 6.978975 45 H 6.339481 6.861283 8.568468 6.881833 4.849363 46 H 4.542870 5.128309 6.104213 4.615569 3.705923 47 H 8.284967 8.708899 10.371856 8.626552 6.868450 48 H 7.024478 7.442766 8.469444 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094499 6.831743 4.141341 4.714045 22 C 6.644804 7.241504 1.373309 8.007152 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467783 9.228709 9.083718 25 C 4.595906 4.086204 7.275284 5.192043 4.733801 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047280 7.457060 2.478026 9.345292 8.832443 28 C 10.288507 10.054787 3.777563 11.645447 11.437864 29 C 9.363058 8.615403 3.758024 10.640929 9.976631 30 C 10.408467 9.852929 4.267242 11.726633 11.228112 31 C 11.747811 11.061668 5.696007 13.049150 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603001 5.447137 5.719567 34 H 2.910732 4.164710 4.700105 4.191947 5.160253 35 H 4.557900 3.809599 4.073063 5.580081 4.970290 36 H 3.372663 2.980547 5.339609 4.158633 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568758 38 H 3.982591 2.870655 4.855546 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338931 4.593254 7.099257 3.973358 5.092384 43 H 7.563118 8.277385 2.219312 8.917085 9.545822 44 H 5.476811 4.611398 7.992607 5.951931 5.145317 45 H 9.243345 9.483323 2.740964 10.615400 10.832425 46 H 7.267096 6.483114 2.664671 8.519192 7.846957 47 H 11.230665 11.092513 4.655797 12.597287 12.474853 48 H 9.689684 8.684216 4.627762 10.909226 10.008294 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711834 8.831851 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229300 7.992550 0.000000 26 C 8.946707 3.031411 11.056984 1.403410 9.163925 27 C 7.966017 3.767662 9.666352 1.403456 7.754438 28 C 9.991054 4.412899 12.145604 2.424964 9.996021 29 C 9.120038 4.950959 10.888657 2.425607 8.716464 30 C 10.072145 5.213358 12.072663 2.799705 9.795316 31 C 11.306144 6.618451 13.332005 4.228497 10.879387 32 H 4.796135 4.234464 4.852519 5.688890 5.923530 33 H 3.248882 3.772379 6.102532 4.616798 3.889310 34 H 2.646589 4.486132 5.144083 5.965867 4.132300 35 H 6.302706 4.869318 5.724863 4.861529 6.450924 36 H 5.962119 5.803427 4.326554 6.374325 6.414027 37 H 6.875395 4.699025 5.950028 5.372819 7.496384 38 H 3.673157 5.579499 5.078936 5.530387 3.132638 39 H 4.561117 7.205005 3.375561 7.307941 4.113684 40 H 4.628854 8.526016 2.163880 9.961494 5.923759 41 H 5.526694 9.388178 2.146381 9.745327 5.212955 42 H 1.080777 6.913456 4.802089 8.234459 3.148975 43 H 7.577632 1.081162 9.804317 2.946044 8.441357 44 H 3.134277 8.478483 5.777513 8.573170 1.081169 45 H 9.129563 2.740622 11.320889 2.164255 9.571472 46 H 7.305506 4.027151 8.744226 2.147713 6.984380 47 H 10.875717 5.078810 13.146373 3.409895 10.940118 48 H 9.419707 5.892392 11.023346 3.410798 8.786268 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721010 4.889225 6.811797 6.127467 6.989189 34 H 7.010733 6.408463 8.228722 7.720489 8.544541 35 H 6.183976 4.658820 7.121701 5.839232 6.976736 36 H 7.659736 6.338588 8.713612 7.572281 8.678388 37 H 6.511575 5.577242 7.608506 6.821605 7.746681 38 H 6.870222 5.151946 7.714893 6.226466 7.437775 39 H 8.702324 6.877807 9.572997 7.942248 9.238210 40 H 11.146307 10.185172 12.371091 11.508809 12.540433 41 H 11.132322 9.362305 12.046866 10.424757 11.728064 42 H 9.267907 8.513041 10.394509 9.725271 10.605120 43 H 2.929415 4.310471 4.261211 5.311818 5.293565 44 H 9.747157 8.184606 10.470871 9.027844 10.143992 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305283 0.000000 34 H 9.906936 2.580051 1.778741 0.000000 35 H 8.216293 3.061735 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601992 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623819 3.485580 40 H 13.889910 4.520848 6.126348 4.664963 6.461758 41 H 12.858348 5.800981 6.571342 6.164228 5.526218 42 H 11.887131 4.723769 3.643595 2.545261 6.708987 43 H 6.627848 5.173382 4.588810 5.251780 5.931968 44 H 11.133485 6.856814 4.778916 5.183879 7.047007 45 H 4.583455 6.843938 5.938117 7.036816 6.643050 46 H 4.598775 5.559549 4.387182 5.894385 3.816395 47 H 2.672886 8.958304 7.709247 9.076297 8.137521 48 H 2.673323 8.039371 6.611477 8.245451 6.065154 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400291 0.000000 40 H 4.973876 6.189573 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196087 7.014368 4.497942 5.229186 4.223838 43 H 6.849704 5.676356 6.556615 8.259970 9.370427 44 H 7.089799 8.242463 3.651740 4.471459 6.714680 45 H 7.968630 6.712010 7.407883 9.222115 11.204176 46 H 5.511467 4.978129 4.227661 5.849160 9.409799 47 H 9.698658 8.516813 8.751719 10.635863 13.286643 48 H 7.819843 7.242086 6.308651 7.905739 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431055 7.577743 0.000000 44 H 5.418934 4.165960 9.274577 0.000000 45 H 11.589064 9.329992 2.284376 10.237039 0.000000 46 H 8.332394 7.915429 4.775618 7.386130 4.298246 47 H 13.104341 11.234558 4.719094 11.424068 2.460390 48 H 10.350174 10.114476 6.331454 8.976904 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218278758 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675405713 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1473. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1384 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1473. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001243 -0.000002300 -0.000001304 2 9 0.000000675 -0.000000941 0.000000770 3 9 -0.000000565 0.000000911 0.000002160 4 8 -0.000000405 0.000000770 0.000000529 5 7 0.000000183 -0.000000575 0.000001828 6 7 0.000000231 -0.000000545 -0.000001281 7 7 0.000000594 0.000000926 0.000002899 8 7 0.000001036 0.000000386 0.000004114 9 7 -0.000000639 0.000000829 -0.000002707 10 6 -0.000000109 0.000000045 0.000000406 11 6 0.000000003 -0.000000053 -0.000000529 12 6 0.000000370 -0.000000581 0.000000968 13 6 -0.000000255 0.000000277 0.000000962 14 6 -0.000000331 0.000000505 -0.000001093 15 6 0.000000169 0.000000108 -0.000000809 16 6 0.000000195 -0.000000235 0.000000983 17 6 -0.000000628 0.000001010 0.000001280 18 6 0.000000445 -0.000000988 -0.000001548 19 6 0.000000152 -0.000000029 0.000001550 20 6 -0.000000767 0.000001259 0.000001600 21 6 0.000000220 -0.000000919 0.000002339 22 6 0.000000766 -0.000000736 -0.000001460 23 6 -0.000000523 0.000000707 0.000001744 24 6 0.000000211 -0.000000442 -0.000001791 25 6 -0.000001066 -0.000000762 0.000002227 26 6 0.000000458 -0.000000747 -0.000002285 27 6 -0.000000313 0.000000370 -0.000001514 28 6 0.000000272 -0.000000492 -0.000002489 29 6 -0.000000543 0.000000722 -0.000001809 30 6 -0.000000287 0.000000236 -0.000002237 31 6 -0.000000381 0.000000618 -0.000002549 32 1 0.000000384 -0.000000625 -0.000000544 33 1 0.000000481 -0.000000671 0.000000737 34 1 0.000000787 -0.000001081 0.000000895 35 1 -0.000000653 0.000000910 -0.000001119 36 1 -0.000000529 0.000000773 -0.000000778 37 1 -0.000000253 0.000000304 -0.000001782 38 1 -0.000000472 0.000000671 0.000001051 39 1 -0.000000955 0.000001446 0.000001079 40 1 0.000000326 -0.000000449 0.000001578 41 1 -0.000001198 0.000001832 0.000001824 42 1 0.000000914 -0.000001217 0.000002522 43 1 0.000001165 -0.000001805 -0.000001825 44 1 -0.000000320 0.000000704 0.000003589 45 1 0.000000854 -0.000001309 -0.000002509 46 1 -0.000000528 0.000000710 -0.000001163 47 1 0.000000468 -0.000000795 -0.000002929 48 1 -0.000000882 0.000001267 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004114 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000751 RMS 0.000000104 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 2.05D-11 DEPred=-2.27D-11 R=-9.02D-01 Trust test=-9.02D-01 RLast= 4.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-3.70560917D-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= 2.00982436D-03 Quartic linear search produced a step of -0.69797. Iteration 1 RMS(Cart)= 0.00001569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.636590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641722 2.626071 2 9 0 -3.561111 -1.002410 1.756595 3 9 0 -6.955647 -0.902774 -1.472380 4 8 0 -0.769953 0.268953 -1.209481 5 7 0 -2.130627 1.985612 0.760068 6 7 0 1.554265 -1.071635 0.258287 7 7 0 -1.849563 2.695017 -0.354478 8 7 0 -3.718494 3.485798 0.630263 9 7 0 8.607276 0.942432 -1.740275 10 6 0 -1.496287 -0.218679 -0.105500 11 6 0 -0.874462 -1.586272 0.302048 12 6 0 -1.374070 0.792766 1.062289 13 6 0 -2.971538 -0.418622 -0.465978 14 6 0 -0.802682 -2.538961 -0.892604 15 6 0 0.487237 -1.411435 0.912910 16 6 0 -3.933904 -0.794989 0.471493 17 6 0 -3.418632 -0.215439 -1.772594 18 6 0 2.653130 -0.967861 1.079332 19 6 0 -5.274815 -0.964061 0.165428 20 6 0 -4.753956 -0.374373 -2.131860 21 6 0 -3.251892 2.459110 1.323200 22 6 0 2.408398 -1.239964 2.402979 23 6 0 -5.662017 -0.746234 -1.150360 24 6 0 3.939747 -0.572673 0.493814 25 6 0 -2.830413 3.583199 -0.386463 26 6 0 5.137025 -0.648894 1.222014 27 6 0 3.977536 -0.103066 -0.828204 28 6 0 6.339021 -0.258842 0.653328 29 6 0 5.174329 0.288162 -1.408379 30 6 0 6.362767 0.213447 -0.667796 31 6 0 7.599862 0.615086 -1.259175 32 1 0 -1.534427 -2.011540 1.065258 33 1 0 -0.322362 1.061080 1.186859 34 1 0 -1.753693 0.384208 1.997448 35 1 0 -0.131597 -2.137461 -1.653276 36 1 0 -1.793617 -2.675188 -1.333731 37 1 0 -0.427007 -3.514969 -0.574558 38 1 0 -0.980849 1.219561 -1.284091 39 1 0 -2.686652 0.069167 -2.520299 40 1 0 -5.989028 -1.252778 0.927825 41 1 0 -5.091587 -0.214710 -3.150121 42 1 0 -3.676772 2.036312 2.222532 43 1 0 3.091390 -1.215961 3.240748 44 1 0 -2.896507 4.326357 -1.168943 45 1 0 5.135854 -1.027385 2.239255 46 1 0 3.050997 -0.047885 -1.389639 47 1 0 7.261737 -0.322045 1.221102 48 1 0 5.196961 0.653378 -2.430182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549448 4.266677 6.301180 0.000000 5 N 4.998500 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330740 8.685754 3.058350 4.814247 7 N 5.872951 4.588790 6.345541 2.789690 1.350727 8 N 7.093360 4.630055 5.844642 4.735678 2.188317 9 N 9.346143 12.809378 15.674219 9.416355 11.074408 10 C 3.816985 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395308 3.813933 12 C 3.594279 2.913394 6.360299 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423331 2.826775 14 C 3.952538 4.121671 6.393139 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984757 4.291445 16 C 5.232139 1.354063 3.594606 3.737410 3.326683 17 C 6.231268 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251133 9.942035 4.299519 5.631098 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139678 4.562305 21 C 5.881782 3.502223 5.730212 4.167887 1.341102 22 C 1.712962 6.009099 10.139894 5.042679 5.805708 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618540 11.076303 5.078466 6.592811 25 C 7.018084 5.114141 6.190374 3.988368 2.087227 26 C 4.704354 8.721716 12.391809 6.453449 7.744210 27 C 4.966228 8.020050 10.981302 4.777282 6.647920 28 C 6.078595 9.989129 13.478928 7.367913 8.762643 29 C 6.285156 9.380327 12.188467 5.947639 7.806784 30 C 6.760330 10.287824 13.389304 7.153474 8.793015 31 C 8.185125 11.673838 14.635990 8.377117 10.031855 32 H 2.798066 2.367221 6.087577 3.310515 4.052878 33 H 3.247175 3.882279 7.411393 2.563249 2.075267 34 H 3.287751 2.290738 6.384071 3.356400 2.058563 35 H 4.398905 4.967608 6.937207 2.528890 5.178811 36 H 4.822862 3.933489 5.459600 3.119502 5.120607 37 H 3.893311 4.644333 7.088920 3.852117 5.911001 38 H 5.147883 4.565160 6.343341 0.976575 2.467268 39 H 6.424910 4.494973 4.501902 2.330643 3.839626 40 H 6.968557 2.577659 2.611099 5.841446 5.040096 41 H 8.343926 5.199874 2.600570 4.761988 5.375711 42 H 5.775812 3.076412 5.748185 4.832377 2.128835 43 H 2.450049 6.819390 11.102010 6.076140 6.608578 44 H 7.960979 6.115246 6.626651 4.581092 3.128377 45 H 4.437414 8.710384 12.648959 6.960807 8.004243 46 H 4.891118 7.384435 10.043436 3.838294 5.967041 47 H 6.783149 10.857426 14.481924 8.412197 9.682683 48 H 7.108835 9.847566 12.289218 6.102619 8.102228 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979294 2.255649 0.000000 9 N 7.602348 10.692870 12.806747 0.000000 10 C 3.188376 2.945576 4.382089 10.300614 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563363 2.419066 3.596581 10.368416 1.549739 13 C 4.629673 3.311495 4.123613 11.727968 1.531760 14 C 3.005461 5.364705 6.864314 10.069059 2.546434 15 C 1.297128 4.891815 6.461498 8.860875 2.528674 16 C 5.499271 4.148113 4.289143 12.852694 2.570415 17 C 5.439416 3.597746 4.422985 12.081563 2.544528 18 C 1.375640 5.978856 7.786805 6.859392 4.379812 19 C 6.830558 5.038998 4.737031 14.141388 3.860864 20 C 6.781787 4.584292 4.858233 13.431673 3.839634 21 C 6.057999 2.199269 1.323619 12.342005 3.506265 22 C 2.314645 6.420115 7.938145 7.768881 4.752057 23 C 7.359681 5.197156 4.985779 14.380971 4.327050 24 C 2.448461 6.701754 8.668244 5.391895 5.480415 25 C 6.427175 1.323615 1.353480 11.816395 4.038949 26 C 3.734120 7.904397 9.791122 4.832196 6.778510 27 C 2.826806 6.481417 8.616029 4.833160 5.522536 28 C 4.869351 8.763211 10.732030 3.509612 7.872070 29 C 4.210901 7.499247 9.667638 3.510463 6.815533 30 C 5.062683 8.584796 10.678252 2.592191 7.890984 31 C 6.457319 9.717831 11.828616 1.163398 9.206848 32 H 3.327859 4.926118 5.931282 10.929370 2.141607 33 H 2.988720 2.716213 4.209842 9.397905 2.164734 34 H 4.010828 3.298573 3.917844 11.028684 2.202753 35 H 2.762642 5.290664 7.049924 9.266133 2.817750 36 H 4.039086 5.459044 6.746864 11.019575 2.762497 37 H 3.254067 6.374639 7.829190 10.141282 3.496984 38 H 3.749042 1.948285 4.036742 9.602971 1.929582 39 H 5.196859 3.505222 4.760683 11.354464 2.707597 40 H 7.575115 5.862128 5.262886 14.999660 4.724600 41 H 7.517906 5.176180 5.465386 13.819750 4.711254 42 H 6.393852 3.227006 2.153619 12.953697 3.906308 43 H 3.358371 7.254958 8.677309 7.739138 5.765303 44 H 7.140356 2.102550 2.149265 12.004766 4.873283 45 H 4.093162 8.329453 10.067629 5.636276 7.080761 46 H 2.450292 5.710565 7.898919 5.654725 4.728210 47 H 5.836449 9.726300 11.636763 3.489861 8.858529 48 H 4.844871 7.624326 9.842473 3.491385 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834938 4.485682 17 C 3.557544 3.637756 1.395858 3.607816 4.888574 18 C 3.664766 4.395274 5.858885 4.277794 2.217102 19 C 4.446224 4.371111 2.449747 4.857953 5.827531 20 C 4.737413 4.794625 2.440110 4.672662 6.149490 21 C 4.802087 2.524083 3.400161 5.990754 5.397272 22 C 3.912928 4.498500 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520192 24 C 4.923491 5.515817 6.979311 5.317807 3.577567 25 C 5.569849 3.465016 4.005098 6.469058 6.135271 26 C 6.153291 6.670701 8.285598 6.582103 4.722027 27 C 5.198005 5.745970 6.965660 5.365465 4.114060 28 C 7.343011 7.795185 9.378960 7.654592 5.969860 29 C 6.559492 7.017147 8.230602 6.631991 5.499622 30 C 7.520443 7.949053 9.357857 7.679189 6.297676 31 C 8.893682 9.271043 10.651395 8.982491 7.708059 32 H 1.094942 2.808889 2.635785 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185113 2.616072 34 H 2.744125 1.088832 2.862892 4.219211 3.069581 35 H 2.163088 4.183810 3.525528 1.090954 2.737769 36 H 2.169414 4.235993 2.689346 1.093208 3.441913 37 H 2.165300 4.704549 4.009213 1.093104 2.733726 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605700 4.904353 40 H 5.163487 5.049769 3.426916 5.645035 6.478226 41 H 5.619857 5.707831 3.426486 5.375242 7.004545 42 H 4.966318 2.862693 3.708388 6.236793 5.562468 43 H 4.949856 5.359198 7.150850 5.830842 3.498378 44 H 6.419631 4.447750 4.797355 7.182831 6.978976 45 H 6.339482 6.861291 8.568470 6.881832 4.849363 46 H 4.542870 5.128339 6.104221 4.615555 3.705923 47 H 8.284967 8.708915 10.371860 8.626548 6.868450 48 H 7.024478 7.442798 8.469454 6.967847 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750252 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432158 4.094503 6.831756 4.141347 4.714050 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707785 1.467783 9.228714 9.083719 25 C 4.595902 4.086197 7.275296 5.192038 4.733794 26 C 9.103097 9.074956 2.508353 10.470058 10.447743 27 C 8.047289 7.457064 2.478026 9.345299 8.832445 28 C 10.288513 10.054789 3.777563 11.645452 11.437866 29 C 9.363068 8.615407 3.758024 10.640936 9.976634 30 C 10.408475 9.852933 4.267242 11.726640 11.228114 31 C 11.747821 11.061672 5.696007 13.049157 12.424067 32 H 2.755003 3.850923 4.315681 3.987155 4.823614 33 H 4.123103 4.469312 3.603014 5.447138 5.719567 34 H 2.910733 4.164710 4.700119 4.191948 5.160253 35 H 4.557896 3.809594 4.073060 5.580075 4.970284 36 H 3.372656 2.980544 5.339606 4.158626 3.833323 37 H 4.559697 4.612159 4.325547 5.527743 5.568754 38 H 3.982590 2.870652 4.855552 5.030651 4.182783 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338940 4.593261 7.099269 3.973369 5.092392 43 H 7.563118 8.277380 2.219312 8.917086 9.545818 44 H 5.476806 4.611390 7.992619 5.951926 5.145308 45 H 9.243349 9.483323 2.740965 10.615404 10.832425 46 H 7.267105 6.483118 2.664670 8.519199 7.846960 47 H 11.230671 11.092514 4.655797 12.597292 12.474854 48 H 9.689695 8.684222 4.627762 10.909234 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848520 2.536774 9.743064 0.000000 25 C 2.089060 7.647812 5.229294 7.992573 0.000000 26 C 8.946724 3.031411 11.056986 1.403410 9.163944 27 C 7.966048 3.767662 9.666356 1.403456 7.754473 28 C 9.991077 4.412899 12.145607 2.424964 9.996047 29 C 9.120074 4.950959 10.888661 2.425607 8.716505 30 C 10.072177 5.213358 12.072667 2.799705 9.795352 31 C 11.306178 6.618451 13.332010 4.228497 10.879428 32 H 4.796138 4.234465 4.852521 5.688890 5.923528 33 H 3.248881 3.772373 6.102532 4.616820 3.889312 34 H 2.646588 4.486133 5.144083 5.965886 4.132300 35 H 6.302708 4.869320 5.724857 4.861522 6.450921 36 H 5.962119 5.803430 4.326547 6.374319 6.414021 37 H 6.875397 4.699031 5.950023 5.372808 7.496381 38 H 3.673158 5.579493 5.078934 5.530399 3.132636 39 H 4.561119 7.205000 3.375561 7.307941 4.113678 40 H 4.628860 8.526019 2.163879 9.961500 5.923755 41 H 5.526698 9.388175 2.146381 9.745326 5.212948 42 H 1.080777 6.913454 4.802099 8.234478 3.148975 43 H 7.577623 1.081162 9.804316 2.946044 8.441347 44 H 3.134277 8.478477 5.777506 8.573192 1.081169 45 H 9.129573 2.740623 11.320891 2.164255 9.571483 46 H 7.305541 4.027150 8.744230 2.147713 6.984419 47 H 10.875737 5.078811 13.146376 3.409895 10.940141 48 H 9.419749 5.892392 11.023351 3.410798 8.786317 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132635 8.076684 7.510987 8.385686 33 H 5.721027 4.889257 6.811819 6.127501 6.989218 34 H 7.010749 6.408489 8.228742 7.720516 8.544566 35 H 6.183972 4.658807 7.121695 5.839219 6.976726 36 H 7.659732 6.338578 8.713606 7.572271 8.678380 37 H 6.511568 5.577224 7.608496 6.821586 7.746665 38 H 6.870231 5.151966 7.714906 6.226489 7.437794 39 H 8.702324 6.877809 9.572997 7.942251 9.238212 40 H 11.146313 10.185179 12.371098 11.508818 12.540441 41 H 11.132321 9.362305 12.046866 10.424757 11.728063 42 H 9.267923 8.513070 10.394530 9.725304 10.605149 43 H 2.929416 4.310471 4.261212 5.311817 5.293565 44 H 9.747176 8.184642 10.470898 9.027887 10.144030 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303230 3.305282 0.000000 34 H 9.906962 2.580052 1.778741 0.000000 35 H 8.216283 3.061735 4.281755 4.724172 0.000000 36 H 9.953337 2.502550 4.741061 4.523080 1.775829 37 H 9.052994 2.485090 4.904464 4.855810 1.774381 38 H 8.602012 4.033102 2.562092 3.473270 3.482402 39 H 10.377902 4.302695 4.507414 4.623819 3.485577 40 H 13.889918 4.520849 6.126349 4.664963 6.461753 41 H 12.858348 5.800983 6.571342 6.164228 5.526212 42 H 11.887164 4.723774 3.643593 2.545259 6.708990 43 H 6.627848 5.173383 4.588799 5.251777 5.931971 44 H 11.133528 6.856812 4.778919 5.183879 7.047004 45 H 4.583455 6.843938 5.938126 7.036826 6.643050 46 H 4.598775 5.559548 4.387219 5.894413 3.816378 47 H 2.672886 8.958303 7.709265 9.076315 8.137517 48 H 2.673323 8.039371 6.611515 8.245481 6.065138 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120407 4.662396 2.400288 0.000000 40 H 4.973868 6.189567 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736810 2.502193 4.302630 42 H 6.196089 7.014372 4.497943 5.229192 4.223850 43 H 6.849708 5.676365 6.556605 8.259963 9.370430 44 H 7.089793 8.242459 3.651738 4.471451 6.714676 45 H 7.968629 6.712008 7.407887 9.222114 11.204181 46 H 5.511454 4.978107 4.227687 5.849163 9.409806 47 H 9.698654 8.516804 8.751730 10.635863 13.286650 48 H 7.819830 7.242063 6.308679 7.905744 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431051 7.577735 0.000000 44 H 5.418924 4.165960 9.274566 0.000000 45 H 11.589062 9.330000 2.284378 10.237050 0.000000 46 H 8.332394 7.915462 4.775617 7.386170 4.298246 47 H 13.104340 11.234577 4.719095 11.424093 2.460390 48 H 10.350174 10.114515 6.331454 8.976956 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211888640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669015721 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 -0.000001 -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 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2518 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2392. Iteration 1 A^-1*A deviation from orthogonality is 3.91D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000948 -0.000001461 -0.000001138 2 9 0.000000691 -0.000000959 0.000000913 3 9 -0.000000530 0.000000925 0.000002172 4 8 -0.000000490 0.000000645 0.000000419 5 7 0.000000265 -0.000000358 0.000002046 6 7 0.000000078 -0.000000052 -0.000001094 7 7 -0.000000098 0.000000228 0.000002088 8 7 0.000000248 -0.000000421 0.000003417 9 7 -0.000000676 0.000000827 -0.000002693 10 6 0.000000024 0.000000055 0.000000480 11 6 0.000000083 -0.000000126 -0.000000535 12 6 0.000000438 -0.000000646 0.000000977 13 6 -0.000000113 0.000000303 0.000000916 14 6 -0.000000342 0.000000482 -0.000001103 15 6 0.000000410 -0.000000686 -0.000001034 16 6 0.000000107 -0.000000203 0.000001001 17 6 -0.000000739 0.000001025 0.000001134 18 6 0.000000372 -0.000000578 -0.000001579 19 6 0.000000006 -0.000000022 0.000001441 20 6 -0.000000786 0.000001242 0.000001667 21 6 0.000000499 -0.000000682 0.000002676 22 6 0.000000948 -0.000001512 -0.000001597 23 6 -0.000000432 0.000000719 0.000001754 24 6 0.000000193 -0.000000352 -0.000001791 25 6 0.000000047 0.000000271 0.000003171 26 6 0.000000402 -0.000000771 -0.000002303 27 6 -0.000000318 0.000000357 -0.000001497 28 6 0.000000241 -0.000000514 -0.000002377 29 6 -0.000000637 0.000000690 -0.000001827 30 6 -0.000000350 0.000000252 -0.000002245 31 6 -0.000000209 0.000000660 -0.000002629 32 1 0.000000359 -0.000000568 -0.000000510 33 1 0.000000488 -0.000000667 0.000000731 34 1 0.000000782 -0.000001103 0.000000900 35 1 -0.000000665 0.000000913 -0.000001111 36 1 -0.000000541 0.000000755 -0.000000791 37 1 -0.000000251 0.000000310 -0.000001783 38 1 -0.000000438 0.000000739 0.000001115 39 1 -0.000000926 0.000001436 0.000001102 40 1 0.000000360 -0.000000440 0.000001600 41 1 -0.000001186 0.000001826 0.000001841 42 1 0.000000897 -0.000001188 0.000002529 43 1 0.000001237 -0.000001899 -0.000001826 44 1 -0.000000372 0.000000683 0.000003550 45 1 0.000000852 -0.000001337 -0.000002502 46 1 -0.000000499 0.000000713 -0.000001161 47 1 0.000000504 -0.000000794 -0.000002915 48 1 -0.000000877 0.000001284 -0.000001596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003550 RMS 0.000001209 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 0.000000031 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= -3.64D-11 DEPred=-3.64D-11 R= 1.00D+00 Trust test= 1.00D+00 RLast= 4.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-1.76238608D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-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 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 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2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000027 0.000004 NO Predicted change in Energy=-9.433262D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758226 -1.641774 2.626060 2 9 0 -3.561104 -1.002393 1.756603 3 9 0 -6.955659 -0.902743 -1.472352 4 8 0 -0.769954 0.268931 -1.209498 5 7 0 -2.130600 1.985607 0.760055 6 7 0 1.554258 -1.071643 0.258285 7 7 0 -1.849535 2.695008 -0.354493 8 7 0 -3.718457 3.485804 0.630253 9 7 0 8.607256 0.942493 -1.740254 10 6 0 -1.496283 -0.218692 -0.105510 11 6 0 -0.874468 -1.586288 0.302040 12 6 0 -1.374050 0.792757 1.062275 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802693 -2.538980 -0.892610 15 6 0 0.487233 -1.411459 0.912902 16 6 0 -3.933903 -0.794976 0.471501 17 6 0 -3.418639 -0.215444 -1.772591 18 6 0 2.653123 -0.967879 1.079329 19 6 0 -5.274817 -0.964037 0.165446 20 6 0 -4.753967 -0.374368 -2.131849 21 6 0 -3.251861 2.459114 1.323191 22 6 0 2.408394 -1.240008 2.402972 23 6 0 -5.662026 -0.746213 -1.150341 24 6 0 3.939738 -0.572674 0.493817 25 6 0 -2.830378 3.583198 -0.386476 26 6 0 5.137013 -0.648870 1.222024 27 6 0 3.977527 -0.103075 -0.828204 28 6 0 6.339006 -0.258803 0.653344 29 6 0 5.174317 0.288169 -1.408374 30 6 0 6.362752 0.213478 -0.667784 31 6 0 7.599845 0.615134 -1.259158 32 1 0 -1.534436 -2.011551 1.065251 33 1 0 -0.322339 1.061063 1.186836 34 1 0 -1.753670 0.384204 1.997438 35 1 0 -0.131605 -2.137486 -1.653282 36 1 0 -1.793629 -2.675200 -1.333738 37 1 0 -0.427027 -3.514990 -0.574562 38 1 0 -0.980839 1.219541 -1.284108 39 1 0 -2.686661 0.069150 -2.520303 40 1 0 -5.989029 -1.252741 0.927849 41 1 0 -5.091602 -0.214708 -3.150108 42 1 0 -3.676741 2.036320 2.222524 43 1 0 3.091388 -1.216020 3.240741 44 1 0 -2.896470 4.326355 -1.168956 45 1 0 5.135842 -1.027351 2.239269 46 1 0 3.050990 -0.047912 -1.389644 47 1 0 7.261720 -0.321986 1.221124 48 1 0 5.196950 0.653378 -2.430180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549465 4.266678 6.301179 0.000000 5 N 4.998519 3.459421 6.050405 2.945756 0.000000 6 N 2.562240 5.330730 8.685754 3.058347 4.814222 7 N 5.872972 4.588787 6.345544 2.789692 1.350728 8 N 7.093377 4.630047 5.844635 4.735676 2.188316 9 N 9.346144 12.809355 15.674214 9.416340 11.074348 10 C 3.816995 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110418 6.371545 2.395309 3.813932 12 C 3.594296 2.913393 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952529 4.121681 6.393150 2.825925 4.996651 15 C 1.749683 4.155502 7.832297 2.984764 4.291442 16 C 5.232138 1.354063 3.594606 3.737409 3.326681 17 C 6.231272 3.618674 3.615665 2.750859 3.594158 18 C 2.537153 6.251121 9.942033 4.299522 5.631077 19 C 6.550692 2.338817 2.347631 4.868723 4.352018 20 C 7.391095 4.115507 2.358297 4.139676 4.562307 21 C 5.881798 3.502214 5.730206 4.167886 1.341102 22 C 1.712962 6.009090 10.139891 5.042692 5.805708 23 C 7.502191 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618525 11.076301 5.078462 6.592775 25 C 7.018104 5.114136 6.190375 3.988368 2.087227 26 C 4.704354 8.721697 12.391805 6.453443 7.744165 27 C 4.966229 8.020035 10.981301 4.777275 6.647886 28 C 6.078595 9.989109 13.478923 7.367903 8.762591 29 C 6.285157 9.380310 12.188465 5.947628 7.806741 30 C 6.760331 10.287804 13.389300 7.153463 8.792963 31 C 8.185126 11.673816 14.635986 8.377103 10.031799 32 H 2.798064 2.367224 6.087573 3.310515 4.052879 33 H 3.247201 3.882278 7.411393 2.563250 2.075267 34 H 3.287761 2.290736 6.384072 3.356400 2.058564 35 H 4.398897 4.967617 6.937222 2.528888 5.178811 36 H 4.822855 3.933505 5.459613 3.119495 5.120609 37 H 3.893294 4.644342 7.088929 3.852116 5.911001 38 H 5.147901 4.565159 6.343343 0.976575 2.467268 39 H 6.424917 4.494973 4.501902 2.330640 3.839630 40 H 6.968552 2.577659 2.611099 5.841445 5.040092 41 H 8.343928 5.199874 2.600570 4.761987 5.375714 42 H 5.775825 3.076399 5.748174 4.832375 2.128835 43 H 2.450049 6.819380 11.102006 6.076156 6.608584 44 H 7.961000 6.115243 6.626653 4.581092 3.128377 45 H 4.437414 8.710365 12.648955 6.960803 8.004198 46 H 4.891118 7.384423 10.043436 3.838289 5.967017 47 H 6.783149 10.857404 14.481919 8.412187 9.682626 48 H 7.108836 9.847550 12.289217 6.102607 8.102186 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979270 2.255649 0.000000 9 N 7.602348 10.692807 12.806676 0.000000 10 C 3.188365 2.945577 4.382087 10.300595 0.000000 11 C 2.483039 4.439740 5.824269 10.023412 1.556622 12 C 3.563337 2.419066 3.596580 10.368369 1.549739 13 C 4.629668 3.311499 4.123610 11.727954 1.531760 14 C 3.005471 5.364707 6.864314 10.069077 2.546435 15 C 1.297128 4.891815 6.461494 8.860875 2.528675 16 C 5.499265 4.148113 4.289137 12.852678 2.570415 17 C 5.439415 3.597753 4.422984 12.081557 2.544528 18 C 1.375640 5.978839 7.786784 6.859393 4.379806 19 C 6.830553 5.038998 4.737023 14.141376 3.860864 20 C 6.781787 4.584298 4.858231 13.431670 3.839634 21 C 6.057973 2.199269 1.323619 12.341940 3.506263 22 C 2.314644 6.420119 7.938145 7.768882 4.752060 23 C 7.359679 5.197159 4.985774 14.380964 4.327050 24 C 2.448461 6.701720 8.668207 5.391895 5.480403 25 C 6.427152 1.323615 1.353480 11.816324 4.038950 26 C 3.734122 7.904352 9.791071 4.832196 6.778497 27 C 2.826803 6.481383 8.615992 4.833160 5.522523 28 C 4.869353 8.763158 10.731970 3.509613 7.872054 29 C 4.210899 7.499203 9.667591 3.510464 6.815517 30 C 5.062683 8.584742 10.678193 2.592191 7.890967 31 C 6.457319 9.717771 11.828550 1.163398 9.206830 32 H 3.327860 4.926120 5.931280 10.929371 2.141607 33 H 2.988688 2.716211 4.209843 9.397850 2.164734 34 H 4.010801 3.298573 3.917845 11.028636 2.202753 35 H 2.762651 5.290665 7.049924 9.266149 2.817751 36 H 4.039094 5.459046 6.746865 11.019590 2.762497 37 H 3.254084 6.374640 7.829189 10.141314 3.496985 38 H 3.749029 1.948286 4.036741 9.602937 1.929582 39 H 5.196859 3.505230 4.760685 11.354460 2.707596 40 H 7.575110 5.862127 5.262876 14.999646 4.724601 41 H 7.517908 5.176187 5.465386 13.819751 4.711254 42 H 6.393826 3.227006 2.153618 12.953635 3.906305 43 H 3.358371 7.254968 8.677314 7.739141 5.765309 44 H 7.140335 2.102550 2.149266 12.004691 4.873284 45 H 4.093166 8.329409 10.067578 5.636276 7.080749 46 H 2.450287 5.710543 7.898896 5.654725 4.728199 47 H 5.836452 9.726242 11.636696 3.489862 8.858513 48 H 4.844868 7.624282 9.842427 3.491386 7.138905 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062975 0.000000 15 C 1.502646 2.888815 3.853587 2.488993 0.000000 16 C 3.164654 3.069650 1.395225 3.834947 4.485680 17 C 3.557543 3.637757 1.395858 3.607819 4.888575 18 C 3.664766 4.395254 5.858880 4.277800 2.217103 19 C 4.446226 4.371110 2.449747 4.857964 5.827529 20 C 4.737413 4.794626 2.440110 4.672667 6.149491 21 C 4.802085 2.524083 3.400158 5.990754 5.397267 22 C 3.912928 4.498499 6.152172 4.781137 2.437327 23 C 5.073051 5.064665 2.795423 5.185899 6.520192 24 C 4.923491 5.515785 6.979304 5.317818 3.577567 25 C 5.569849 3.465015 4.005100 6.469060 6.135269 26 C 6.153294 6.670664 8.285589 6.582120 4.722029 27 C 5.198003 5.745938 6.965651 5.365472 4.114059 28 C 7.343013 7.795142 9.378948 7.654610 5.969861 29 C 6.559490 7.017110 8.230591 6.632001 5.499620 30 C 7.520443 7.949011 9.357845 7.679204 6.297676 31 C 8.893682 9.270998 10.651382 8.982507 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185109 2.616068 34 H 2.744122 1.088832 2.862892 4.219210 3.069571 35 H 2.163088 4.183807 3.525536 1.090954 2.737769 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165300 4.704548 4.009217 1.093104 2.733727 38 H 3.224881 2.417079 2.704774 3.783052 3.728841 39 H 3.740339 3.883479 2.130570 3.605698 4.904355 40 H 5.163490 5.049768 3.426916 5.645047 6.478224 41 H 5.619856 5.707832 3.426486 5.375247 7.004546 42 H 4.966315 2.862693 3.708382 6.236792 5.562460 43 H 4.949856 5.359201 7.150852 5.830838 3.498378 44 H 6.419632 4.447749 4.797358 7.182833 6.978975 45 H 6.339487 6.861254 8.568462 6.881852 4.849367 46 H 4.542865 5.128315 6.104215 4.615554 3.705919 47 H 8.284970 8.708870 10.371848 8.626569 6.868452 48 H 7.024474 7.442762 8.469444 6.967854 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432150 4.094501 6.831733 4.141339 4.714047 22 C 6.644800 7.241504 1.373309 8.007148 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876810 7.707784 1.467783 9.228706 9.083719 25 C 4.595900 4.086203 7.275278 5.192037 4.733799 26 C 9.103085 9.074953 2.508353 10.470047 10.447742 27 C 8.047279 7.457062 2.478026 9.345291 8.832445 28 C 10.288499 10.054784 3.777563 11.645441 11.437863 29 C 9.363056 8.615403 3.758024 10.640927 9.976632 30 C 10.408461 9.852928 4.267242 11.726629 11.228112 31 C 11.747805 11.061666 5.696008 13.049145 12.424064 32 H 2.755002 3.850918 4.315681 3.987152 4.823608 33 H 4.123103 4.469313 3.602990 5.447137 5.719568 34 H 2.910733 4.164712 4.700093 4.191948 5.160254 35 H 4.557907 3.809603 4.073065 5.580088 4.970296 36 H 3.372670 2.980545 5.339611 4.158642 3.833329 37 H 4.559705 4.612160 4.325558 5.527752 5.568758 38 H 3.982590 2.870656 4.855546 5.030652 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338929 4.593257 7.099245 3.973356 5.092386 43 H 7.563113 8.277385 2.219313 8.917080 9.545820 44 H 5.476806 4.611397 7.992602 5.951925 5.145314 45 H 9.243337 9.483321 2.740965 10.615393 10.832423 46 H 7.267097 6.483118 2.664670 8.519194 7.846961 47 H 11.230656 11.092509 4.655797 12.597279 12.474851 48 H 9.689683 8.684218 4.627762 10.909226 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711834 8.831848 0.000000 24 C 7.848483 2.536774 9.743061 0.000000 25 C 2.089060 7.647815 5.229295 7.992537 0.000000 26 C 8.946675 3.031409 11.056981 1.403410 9.163896 27 C 7.966013 3.767664 9.666353 1.403456 7.754438 28 C 9.991020 4.412899 12.145601 2.424965 9.995989 29 C 9.120028 4.950961 10.888657 2.425607 8.716458 30 C 10.072122 5.213359 12.072661 2.799705 9.795294 31 C 11.306118 6.618452 13.332004 4.228498 10.879362 32 H 4.796136 4.234464 4.852517 5.688891 5.923528 33 H 3.248882 3.772376 6.102532 4.616781 3.889311 34 H 2.646589 4.486123 5.144084 5.965851 4.132300 35 H 6.302707 4.869318 5.724871 4.861533 6.450923 36 H 5.962121 5.803428 4.326560 6.374328 6.414024 37 H 6.875396 4.699027 5.950030 5.372829 7.496382 38 H 3.673157 5.579502 5.078936 5.530382 3.132636 39 H 4.561120 7.205006 3.375561 7.307942 4.113685 40 H 4.628850 8.526011 2.163879 9.961490 5.923752 41 H 5.526697 9.388178 2.146381 9.745329 5.212954 42 H 1.080777 6.913448 4.802090 8.234441 3.148975 43 H 7.577625 1.081162 9.804314 2.946045 8.441357 44 H 3.134277 8.478482 5.777508 8.573158 1.081169 45 H 9.129523 2.740619 11.320885 2.164256 9.571435 46 H 7.305517 4.027153 8.744229 2.147713 6.984397 47 H 10.875675 5.078809 13.146369 3.409895 10.940077 48 H 9.419706 5.892394 11.023348 3.410798 8.786271 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132633 8.076688 7.510985 8.385687 33 H 5.720982 4.889218 6.811767 6.127455 6.989167 34 H 7.010707 6.408456 8.228696 7.720478 8.544522 35 H 6.183987 4.658814 7.121712 5.839228 6.976741 36 H 7.659747 6.338583 8.713623 7.572278 8.678393 37 H 6.511597 5.577239 7.608528 6.821606 7.746693 38 H 6.870209 5.151947 7.714879 6.226463 7.437765 39 H 8.702324 6.877810 9.572996 7.942249 9.238210 40 H 11.146300 10.185171 12.371084 11.508807 12.540428 41 H 11.132323 9.362308 12.046867 10.424760 11.728065 42 H 9.267875 8.513035 10.394475 9.725260 10.605096 43 H 2.929412 4.310476 4.261210 5.311822 5.293567 44 H 9.747128 8.184608 10.470839 9.027839 10.143970 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303176 3.305286 0.000000 34 H 9.906916 2.580054 1.778741 0.000000 35 H 8.216298 3.061734 4.281748 4.724169 0.000000 36 H 9.953351 2.502550 4.741059 4.523083 1.775829 37 H 9.053025 2.485090 4.904461 4.855809 1.774381 38 H 8.601981 4.033102 2.562089 3.473269 3.482402 39 H 10.377898 4.302689 4.507414 4.623820 3.485582 40 H 13.889904 4.520848 6.126348 4.664963 6.461767 41 H 12.858350 5.800976 6.571343 6.164229 5.526223 42 H 11.887105 4.723770 3.643596 2.545261 6.708988 43 H 6.627850 5.173381 4.588808 5.251771 5.931968 44 H 11.133460 6.856812 4.778917 5.183879 7.047006 45 H 4.583455 6.843945 5.938083 7.036785 6.643068 46 H 4.598775 5.559543 4.387189 5.894388 3.816378 47 H 2.672886 8.958308 7.709212 9.076267 8.137537 48 H 2.673323 8.039368 6.611472 8.245445 6.065145 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819331 0.000000 39 H 3.120400 4.662394 2.400292 0.000000 40 H 4.973886 6.189578 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736813 2.502194 4.302630 42 H 6.196090 7.014369 4.497942 5.229189 4.223835 43 H 6.849704 5.676358 6.556618 8.259971 9.370421 44 H 7.089795 8.242460 3.651739 4.471460 6.714673 45 H 7.968648 6.712041 7.407868 9.222114 11.204168 46 H 5.511452 4.978111 4.227674 5.849165 9.409800 47 H 9.698674 8.516841 8.751701 10.635861 13.286635 48 H 7.819834 7.242080 6.308653 7.905742 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577734 0.000000 44 H 5.418932 4.165960 9.274578 0.000000 45 H 11.589064 9.329951 2.284367 10.237002 0.000000 46 H 8.332399 7.915437 4.775623 7.386149 4.298246 47 H 13.104341 11.234515 4.719091 11.424026 2.460390 48 H 10.350177 10.114473 6.331460 8.976909 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8220793925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7677920991 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 978. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001083 -0.000001555 -0.000001217 2 9 0.000000635 -0.000000932 0.000000674 3 9 -0.000000671 0.000000896 0.000002112 4 8 -0.000000343 0.000000732 0.000000527 5 7 0.000000297 -0.000000495 0.000001978 6 7 0.000000068 -0.000000241 -0.000001239 7 7 -0.000000005 0.000000201 0.000002539 8 7 0.000000407 -0.000000189 0.000003476 9 7 -0.000000702 0.000000802 -0.000002674 10 6 -0.000000232 0.000000079 0.000000485 11 6 0.000000124 -0.000000246 -0.000000611 12 6 0.000000423 -0.000000574 0.000000990 13 6 -0.000000327 0.000000244 0.000000930 14 6 -0.000000406 0.000000513 -0.000001058 15 6 0.000000276 -0.000000388 -0.000000863 16 6 0.000000363 -0.000000203 0.000001057 17 6 -0.000000483 0.000001021 0.000001389 18 6 0.000000423 -0.000000743 -0.000001421 19 6 0.000000115 -0.000000048 0.000001555 20 6 -0.000000801 0.000001290 0.000001497 21 6 0.000000696 -0.000000741 0.000002430 22 6 0.000000825 -0.000001312 -0.000001558 23 6 -0.000000433 0.000000691 0.000001856 24 6 0.000000214 -0.000000362 -0.000001774 25 6 -0.000000336 0.000000201 0.000002932 26 6 0.000000554 -0.000000727 -0.000002300 27 6 -0.000000265 0.000000387 -0.000001564 28 6 0.000000222 -0.000000448 -0.000002688 29 6 -0.000000389 0.000000728 -0.000001755 30 6 -0.000000226 0.000000242 -0.000002216 31 6 -0.000000529 0.000000572 -0.000002492 32 1 0.000000390 -0.000000581 -0.000000509 33 1 0.000000478 -0.000000675 0.000000738 34 1 0.000000785 -0.000001090 0.000000898 35 1 -0.000000643 0.000000919 -0.000001137 36 1 -0.000000518 0.000000756 -0.000000799 37 1 -0.000000254 0.000000304 -0.000001804 38 1 -0.000000476 0.000000712 0.000001041 39 1 -0.000000989 0.000001453 0.000001051 40 1 0.000000329 -0.000000457 0.000001595 41 1 -0.000001197 0.000001836 0.000001805 42 1 0.000000888 -0.000001228 0.000002565 43 1 0.000001188 -0.000001881 -0.000001851 44 1 -0.000000382 0.000000710 0.000003563 45 1 0.000000859 -0.000001362 -0.000002494 46 1 -0.000000556 0.000000741 -0.000001188 47 1 0.000000440 -0.000000825 -0.000002907 48 1 -0.000000916 0.000001272 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003563 RMS 0.000001211 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 0.000000046 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= 2.09D-10 DEPred=-9.43D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 8.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-2.76174161D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34439 0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00000 -0.00000 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00002 0.00002 -2.96454 D90 0.17930 0.00000 0.00000 0.00002 0.00002 0.17932 D91 0.19231 0.00000 0.00000 0.00002 0.00002 0.19233 D92 -2.94702 0.00000 0.00000 0.00002 0.00002 -2.94701 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-6.599623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641735 2.626069 2 9 0 -3.561109 -1.002408 1.756596 3 9 0 -6.955648 -0.902772 -1.472377 4 8 0 -0.769953 0.268953 -1.209482 5 7 0 -2.130624 1.985612 0.760067 6 7 0 1.554263 -1.071632 0.258288 7 7 0 -1.849559 2.695018 -0.354477 8 7 0 -3.718493 3.485797 0.630260 9 7 0 8.607274 0.942436 -1.740275 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586272 0.302047 12 6 0 -1.374067 0.792766 1.062288 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802684 -2.538962 -0.892604 15 6 0 0.487237 -1.411437 0.912909 16 6 0 -3.933903 -0.794987 0.471493 17 6 0 -3.418633 -0.215437 -1.772593 18 6 0 2.653129 -0.967863 1.079332 19 6 0 -5.274814 -0.964059 0.165430 20 6 0 -4.753958 -0.374371 -2.131858 21 6 0 -3.251891 2.459108 1.323198 22 6 0 2.408398 -1.239975 2.402978 23 6 0 -5.662018 -0.746232 -1.150357 24 6 0 3.939746 -0.572672 0.493815 25 6 0 -2.830410 3.583199 -0.386465 26 6 0 5.137023 -0.648886 1.222017 27 6 0 3.977536 -0.103071 -0.828205 28 6 0 6.339019 -0.258833 0.653331 29 6 0 5.174328 0.288158 -1.408380 30 6 0 6.362765 0.213450 -0.667795 31 6 0 7.599860 0.615090 -1.259175 32 1 0 -1.534429 -2.011540 1.065257 33 1 0 -0.322359 1.061080 1.186856 34 1 0 -1.753689 0.384209 1.997448 35 1 0 -0.131600 -2.137462 -1.653278 36 1 0 -1.793619 -2.675189 -1.333731 37 1 0 -0.427009 -3.514970 -0.574559 38 1 0 -0.980847 1.219561 -1.284092 39 1 0 -2.686654 0.069168 -2.520299 40 1 0 -5.989027 -1.252775 0.927828 41 1 0 -5.091589 -0.214708 -3.150119 42 1 0 -3.676773 2.036309 2.222528 43 1 0 3.091391 -1.215978 3.240747 44 1 0 -2.896504 4.326358 -1.168944 45 1 0 5.135853 -1.027371 2.239260 46 1 0 3.050997 -0.047895 -1.389642 47 1 0 7.261735 -0.322030 1.221107 48 1 0 5.196961 0.653369 -2.430185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549453 4.266677 6.301181 0.000000 5 N 4.998509 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330737 8.685753 3.058349 4.814242 7 N 5.872959 4.588790 6.345545 2.789691 1.350728 8 N 7.093369 4.630052 5.844638 4.735675 2.188317 9 N 9.346143 12.809374 15.674218 9.416353 11.074402 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952534 4.121671 6.393139 2.825928 4.996651 15 C 1.749683 4.155504 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750861 3.594155 18 C 2.537153 6.251131 9.942035 4.299520 5.631096 19 C 6.550695 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881791 3.502220 5.730209 4.167885 1.341102 22 C 1.712961 6.009098 10.139894 5.042682 5.805712 23 C 7.502193 3.595806 1.342267 4.996639 4.856278 24 C 3.976361 7.618537 11.076303 5.078466 6.592807 25 C 7.018093 5.114140 6.190374 3.988367 2.087228 26 C 4.704354 8.721712 12.391809 6.453448 7.744203 27 C 4.966229 8.020048 10.981302 4.777282 6.647919 28 C 6.078595 9.989126 13.478927 7.367911 8.762636 29 C 6.285157 9.380325 12.188467 5.947639 7.806782 30 C 6.760331 10.287821 13.389303 7.153473 8.793009 31 C 8.185126 11.673834 14.635990 8.377115 10.031849 32 H 2.798065 2.367220 6.087576 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563248 2.075267 34 H 3.287757 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967607 6.937206 2.528890 5.178810 36 H 4.822859 3.933489 5.459600 3.119503 5.120608 37 H 3.893304 4.644334 7.088921 3.852117 5.911001 38 H 5.147889 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330643 3.839626 40 H 6.968557 2.577659 2.611100 5.841446 5.040096 41 H 8.343928 5.199874 2.600570 4.761989 5.375712 42 H 5.775820 3.076406 5.748178 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076145 6.608585 44 H 7.960988 6.115246 6.626652 4.581091 3.128377 45 H 4.437414 8.710380 12.648959 6.960806 8.004234 46 H 4.891118 7.384433 10.043436 3.838295 5.967043 47 H 6.783150 10.857422 14.481923 8.412195 9.682674 48 H 7.108835 9.847564 12.289218 6.102618 8.102227 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692864 12.806742 0.000000 10 C 3.188373 2.945577 4.382087 10.300612 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563358 2.419066 3.596581 10.368411 1.549739 13 C 4.629672 3.311498 4.123609 11.727966 1.531760 14 C 3.005463 5.364707 6.864312 10.069061 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148115 4.289140 12.852692 2.570414 17 C 5.439416 3.597749 4.422980 12.081563 2.544528 18 C 1.375641 5.978855 7.786804 6.859393 4.379812 19 C 6.830556 5.039001 4.737027 14.141386 3.860864 20 C 6.781786 4.584296 4.858228 13.431673 3.839634 21 C 6.057993 2.199269 1.323619 12.342000 3.506262 22 C 2.314645 6.420119 7.938151 7.768882 4.752060 23 C 7.359680 5.197160 4.985775 14.380970 4.327049 24 C 2.448461 6.701750 8.668241 5.391895 5.480414 25 C 6.427170 1.323615 1.353480 11.816389 4.038948 26 C 3.734121 7.904389 9.791115 4.832196 6.778509 27 C 2.826805 6.481416 8.616028 4.833160 5.522535 28 C 4.869352 8.763203 10.732023 3.509612 7.872068 29 C 4.210900 7.499245 9.667637 3.510463 6.815532 30 C 5.062683 8.584790 10.678247 2.592191 7.890982 31 C 6.457319 9.717824 11.828611 1.163398 9.206846 32 H 3.327859 4.926118 5.931279 10.929370 2.141607 33 H 2.988713 2.716211 4.209843 9.397899 2.164734 34 H 4.010822 3.298573 3.917844 11.028678 2.202753 35 H 2.762646 5.290665 7.049921 9.266135 2.817749 36 H 4.039088 5.459047 6.746862 11.019576 2.762498 37 H 3.254070 6.374640 7.829188 10.141283 3.496985 38 H 3.749038 1.948286 4.036740 9.602966 1.929582 39 H 5.196860 3.505225 4.760679 11.354464 2.707597 40 H 7.575112 5.862131 5.262883 14.999658 4.724600 41 H 7.517906 5.176184 5.465382 13.819750 4.711254 42 H 6.393847 3.227006 2.153618 12.953693 3.906304 43 H 3.358371 7.254965 8.677318 7.739140 5.765307 44 H 7.140351 2.102550 2.149265 12.004760 4.873282 45 H 4.093164 8.329443 10.067621 5.636276 7.080760 46 H 2.450290 5.710568 7.898922 5.654725 4.728210 47 H 5.836450 9.726290 11.636754 3.489861 8.858527 48 H 4.844870 7.624325 9.842473 3.491386 7.138920 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834938 4.485681 17 C 3.557544 3.637756 1.395858 3.607816 4.888574 18 C 3.664766 4.395272 5.858885 4.277795 2.217103 19 C 4.446223 4.371111 2.449747 4.857953 5.827530 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073049 5.064665 2.795423 5.185889 6.520192 24 C 4.923491 5.515813 6.979311 5.317809 3.577567 25 C 5.569848 3.465016 4.005097 6.469058 6.135270 26 C 6.153292 6.670696 8.285597 6.582107 4.722028 27 C 5.198004 5.745968 6.965659 5.365464 4.114060 28 C 7.343011 7.795179 9.378958 7.654595 5.969860 29 C 6.559491 7.017144 8.230601 6.631991 5.499621 30 C 7.520443 7.949049 9.357855 7.679191 6.297676 31 C 8.893681 9.271038 10.651393 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783055 3.728838 39 H 3.740342 3.883479 2.130571 3.605701 4.904355 40 H 5.163486 5.049769 3.426916 5.645034 6.478224 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862692 3.708383 6.236790 5.562466 43 H 4.949856 5.359203 7.150853 5.830840 3.498378 44 H 6.419631 4.447750 4.797355 7.182831 6.978976 45 H 6.339484 6.861284 8.568470 6.881838 4.849365 46 H 4.542868 5.128340 6.104221 4.615551 3.705921 47 H 8.284968 8.708908 10.371859 8.626552 6.868451 48 H 7.024477 7.442796 8.469453 6.967845 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750253 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094498 6.831754 4.141343 4.714045 22 C 6.644805 7.241503 1.373309 8.007153 8.521347 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876819 7.707786 1.467784 9.228712 9.083720 25 C 4.595901 4.086196 7.275295 5.192038 4.733793 26 C 9.103095 9.074956 2.508353 10.470056 10.447744 27 C 8.047287 7.457064 2.478026 9.345298 8.832446 28 C 10.288511 10.054788 3.777563 11.645450 11.437865 29 C 9.363066 8.615407 3.758024 10.640935 9.976634 30 C 10.408473 9.852932 4.267242 11.726638 11.228114 31 C 11.747818 11.061671 5.696008 13.049155 12.424067 32 H 2.755002 3.850923 4.315681 3.987153 4.823613 33 H 4.123103 4.469312 3.603012 5.447138 5.719568 34 H 2.910734 4.164711 4.700115 4.191949 5.160254 35 H 4.557895 3.809594 4.073062 5.580074 4.970284 36 H 3.372656 2.980545 5.339607 4.158626 3.833324 37 H 4.559697 4.612160 4.325547 5.527743 5.568755 38 H 3.982591 2.870654 4.855551 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414480 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338934 4.593255 7.099268 3.973362 5.092386 43 H 7.563118 8.277383 2.219312 8.917086 9.545820 44 H 5.476806 4.611390 7.992618 5.951926 5.145308 45 H 9.243348 9.483324 2.740965 10.615402 10.832425 46 H 7.267104 6.483119 2.664671 8.519198 7.846961 47 H 11.230669 11.092513 4.655797 12.597290 12.474854 48 H 9.689693 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711835 8.831851 0.000000 24 C 7.848517 2.536774 9.743064 0.000000 25 C 2.089060 7.647817 5.229293 7.992569 0.000000 26 C 8.946718 3.031411 11.056986 1.403410 9.163937 27 C 7.966048 3.767663 9.666356 1.403456 7.754473 28 C 9.991070 4.412900 12.145606 2.424964 9.996040 29 C 9.120072 4.950960 10.888661 2.425607 8.716503 30 C 10.072172 5.213359 12.072666 2.799705 9.795347 31 C 11.306174 6.618452 13.332009 4.228497 10.879422 32 H 4.796135 4.234465 4.852520 5.688890 5.923527 33 H 3.248882 3.772378 6.102532 4.616816 3.889312 34 H 2.646589 4.486134 5.144084 5.965881 4.132300 35 H 6.302705 4.869320 5.724856 4.861525 6.450919 36 H 5.962117 5.803428 4.326548 6.374321 6.414021 37 H 6.875395 4.699027 5.950023 5.372809 7.496380 38 H 3.673156 5.579496 5.078936 5.530396 3.132635 39 H 4.561115 7.205003 3.375561 7.307942 4.113676 40 H 4.628856 8.526018 2.163880 9.961498 5.923755 41 H 5.526694 9.388177 2.146381 9.745327 5.212947 42 H 1.080777 6.913458 4.802092 8.234476 3.148975 43 H 7.577631 1.081162 9.804317 2.946045 8.441356 44 H 3.134276 8.478483 5.777506 8.573189 1.081169 45 H 9.129565 2.740623 11.320890 2.164256 9.571474 46 H 7.305544 4.027151 8.744230 2.147713 6.984423 47 H 10.875729 5.078811 13.146375 3.409895 10.940132 48 H 9.419749 5.892393 11.023351 3.410798 8.786317 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132634 8.076685 7.510986 8.385685 33 H 5.721020 4.889255 6.811811 6.127497 6.989212 34 H 7.010741 6.408486 8.228735 7.720512 8.544560 35 H 6.183977 4.658807 7.121699 5.839219 6.976728 36 H 7.659736 6.338578 8.713609 7.572271 8.678382 37 H 6.511572 5.577221 7.608500 6.821584 7.746666 38 H 6.870226 5.151965 7.714901 6.226486 7.437790 39 H 8.702325 6.877810 9.572998 7.942251 9.238213 40 H 11.146310 10.185178 12.371095 11.508816 12.540439 41 H 11.132322 9.362306 12.046866 10.424758 11.728064 42 H 9.267918 8.513070 10.394524 9.725303 10.605145 43 H 2.929415 4.310473 4.261212 5.311820 5.293567 44 H 9.747169 8.184642 10.470890 9.027885 10.144024 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303224 3.305282 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281754 4.724171 0.000000 36 H 9.953338 2.502550 4.741062 4.523080 1.775829 37 H 9.052995 2.485091 4.904463 4.855810 1.774381 38 H 8.602008 4.033102 2.562090 3.473269 3.482403 39 H 10.377902 4.302695 4.507414 4.623820 3.485577 40 H 13.889916 4.520847 6.126349 4.664964 6.461752 41 H 12.858348 5.800982 6.571342 6.164229 5.526212 42 H 11.887160 4.723769 3.643595 2.545260 6.708986 43 H 6.627850 5.173382 4.588807 5.251780 5.931970 44 H 11.133522 6.856811 4.778918 5.183879 7.047003 45 H 4.583455 6.843941 5.938118 7.036818 6.643057 46 H 4.598775 5.559547 4.387219 5.894412 3.816375 47 H 2.672886 8.958304 7.709257 9.076307 8.137522 48 H 2.673323 8.039369 6.611513 8.245478 6.065136 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662397 2.400290 0.000000 40 H 4.973868 6.189567 6.007238 4.954067 0.000000 41 H 4.497759 6.267659 4.736812 2.502193 4.302630 42 H 6.196084 7.014368 4.497941 5.229186 4.223843 43 H 6.849705 5.676359 6.556610 8.259967 9.370429 44 H 7.089793 8.242458 3.651737 4.471450 6.714676 45 H 7.968635 6.712015 7.407883 9.222115 11.204178 46 H 5.511452 4.978101 4.227689 5.849165 9.409805 47 H 9.698659 8.516810 8.751724 10.635863 13.286647 48 H 7.819828 7.242060 6.308677 7.905744 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431053 7.577743 0.000000 44 H 5.418924 4.165960 9.274575 0.000000 45 H 11.589063 9.329994 2.284375 10.237041 0.000000 46 H 8.332396 7.915464 4.775620 7.386174 4.298247 47 H 13.104340 11.234570 4.719094 11.424083 2.460390 48 H 10.350175 10.114515 6.331457 8.976956 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212413337 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669540403 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.33D-15 for 1893. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2115 1085. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000859 -0.000001383 -0.000001143 2 9 0.000000672 -0.000000957 0.000000904 3 9 -0.000000450 0.000000934 0.000002200 4 8 -0.000000536 0.000000601 0.000000422 5 7 0.000000408 -0.000000322 0.000001911 6 7 0.000000075 -0.000000116 -0.000001073 7 7 -0.000000209 0.000000151 0.000001910 8 7 0.000000202 -0.000000461 0.000003239 9 7 -0.000000545 0.000000885 -0.000002757 10 6 0.000000155 0.000000047 0.000000448 11 6 0.000000079 -0.000000096 -0.000000462 12 6 0.000000437 -0.000000609 0.000000998 13 6 -0.000000021 0.000000342 0.000000901 14 6 -0.000000324 0.000000486 -0.000001131 15 6 0.000000450 -0.000000725 -0.000001073 16 6 0.000000024 -0.000000251 0.000001167 17 6 -0.000000811 0.000001036 0.000001031 18 6 0.000000341 -0.000000556 -0.000001640 19 6 0.000000022 -0.000000013 0.000001425 20 6 -0.000000821 0.000001220 0.000001711 21 6 0.000000394 -0.000000636 0.000002841 22 6 0.000001001 -0.000001553 -0.000001611 23 6 -0.000000454 0.000000742 0.000001656 24 6 0.000000192 -0.000000338 -0.000001799 25 6 0.000000165 0.000000363 0.000003394 26 6 0.000000430 -0.000000815 -0.000002282 27 6 -0.000000321 0.000000419 -0.000001567 28 6 0.000000293 -0.000000443 -0.000002528 29 6 -0.000000495 0.000000662 -0.000001734 30 6 -0.000000157 0.000000323 -0.000002354 31 6 -0.000000664 0.000000496 -0.000002406 32 1 0.000000371 -0.000000593 -0.000000529 33 1 0.000000483 -0.000000688 0.000000748 34 1 0.000000755 -0.000001126 0.000000934 35 1 -0.000000655 0.000000914 -0.000001113 36 1 -0.000000555 0.000000762 -0.000000796 37 1 -0.000000262 0.000000331 -0.000001775 38 1 -0.000000469 0.000000736 0.000001107 39 1 -0.000000898 0.000001440 0.000001099 40 1 0.000000353 -0.000000438 0.000001592 41 1 -0.000001176 0.000001825 0.000001870 42 1 0.000000872 -0.000001209 0.000002598 43 1 0.000001262 -0.000001876 -0.000001800 44 1 -0.000000352 0.000000645 0.000003555 45 1 0.000000821 -0.000001332 -0.000002485 46 1 -0.000000491 0.000000699 -0.000001130 47 1 0.000000460 -0.000000790 -0.000002909 48 1 -0.000000910 0.000001266 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000050 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -1.89D-10 DEPred=-6.60D-12 R= 2.86D+01 Trust test= 2.86D+01 RLast= 5.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.20866742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.011872D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758225 -1.641774 2.626058 2 9 0 -3.561105 -1.002393 1.756602 3 9 0 -6.955659 -0.902738 -1.472354 4 8 0 -0.769954 0.268930 -1.209498 5 7 0 -2.130599 1.985606 0.760058 6 7 0 1.554257 -1.071645 0.258284 7 7 0 -1.849536 2.695007 -0.354491 8 7 0 -3.718455 3.485804 0.630260 9 7 0 8.607255 0.942495 -1.740254 10 6 0 -1.496283 -0.218693 -0.105510 11 6 0 -0.874468 -1.586290 0.302038 12 6 0 -1.374049 0.792754 1.062275 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802694 -2.538980 -0.892612 15 6 0 0.487232 -1.411462 0.912901 16 6 0 -3.933903 -0.794975 0.471501 17 6 0 -3.418639 -0.215443 -1.772592 18 6 0 2.653123 -0.967879 1.079328 19 6 0 -5.274817 -0.964035 0.165445 20 6 0 -4.753967 -0.374366 -2.131850 21 6 0 -3.251857 2.459113 1.323196 22 6 0 2.408393 -1.240009 2.402971 23 6 0 -5.662026 -0.746210 -1.150342 24 6 0 3.939737 -0.572674 0.493816 25 6 0 -2.830377 3.583199 -0.386470 26 6 0 5.137011 -0.648859 1.222028 27 6 0 3.977529 -0.103086 -0.828208 28 6 0 6.339004 -0.258790 0.653348 29 6 0 5.174318 0.288157 -1.408379 30 6 0 6.362751 0.213478 -0.667784 31 6 0 7.599844 0.615135 -1.259158 32 1 0 -1.534437 -2.011553 1.065249 33 1 0 -0.322338 1.061060 1.186836 34 1 0 -1.753668 0.384201 1.997438 35 1 0 -0.131605 -2.137486 -1.653285 36 1 0 -1.793630 -2.675200 -1.333741 37 1 0 -0.427027 -3.514991 -0.574565 38 1 0 -0.980840 1.219540 -1.284108 39 1 0 -2.686660 0.069151 -2.520303 40 1 0 -5.989030 -1.252739 0.927848 41 1 0 -5.091602 -0.214705 -3.150109 42 1 0 -3.676736 2.036319 2.222530 43 1 0 3.091386 -1.216020 3.240740 44 1 0 -2.896469 4.326357 -1.168950 45 1 0 5.135838 -1.027330 2.239277 46 1 0 3.050993 -0.047932 -1.389652 47 1 0 7.261716 -0.321964 1.221131 48 1 0 5.196952 0.653358 -2.430187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549463 4.266678 6.301178 0.000000 5 N 4.998514 3.459420 6.050405 2.945756 0.000000 6 N 2.562240 5.330730 8.685754 3.058347 4.814221 7 N 5.872968 4.588785 6.345541 2.789692 1.350728 8 N 7.093372 4.630045 5.844637 4.735678 2.188316 9 N 9.346143 12.809355 15.674213 9.416339 11.074346 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110419 6.371546 2.395309 3.813932 12 C 3.594293 2.913392 6.360299 2.408377 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826776 14 C 3.952530 4.121683 6.393150 2.825925 4.996652 15 C 1.749683 4.155503 7.832297 2.984763 4.291441 16 C 5.232137 1.354063 3.594606 3.737409 3.326680 17 C 6.231271 3.618674 3.615665 2.750858 3.594159 18 C 2.537153 6.251121 9.942033 4.299521 5.631074 19 C 6.550691 2.338817 2.347631 4.868723 4.352017 20 C 7.391094 4.115507 2.358297 4.139676 4.562307 21 C 5.881793 3.502213 5.730208 4.167887 1.341102 22 C 1.712962 6.009090 10.139890 5.042690 5.805704 23 C 7.502190 3.595806 1.342267 4.996636 4.856276 24 C 3.976361 7.618524 11.076300 5.078461 6.592773 25 C 7.018100 5.114135 6.190374 3.988370 2.087227 26 C 4.704354 8.721695 12.391804 6.453440 7.744157 27 C 4.966229 8.020037 10.981301 4.777277 6.647890 28 C 6.078595 9.989107 13.478922 7.367901 8.762583 29 C 6.285157 9.380312 12.188465 5.947630 7.806745 30 C 6.760331 10.287804 13.389299 7.153462 8.792961 31 C 8.185126 11.673816 14.635985 8.377102 10.031796 32 H 2.798064 2.367226 6.087573 3.310515 4.052879 33 H 3.247197 3.882278 7.411393 2.563249 2.075267 34 H 3.287757 2.290736 6.384073 3.356400 2.058564 35 H 4.398898 4.967618 6.937222 2.528888 5.178811 36 H 4.822856 3.933506 5.459614 3.119495 5.120610 37 H 3.893296 4.644344 7.088930 3.852116 5.911001 38 H 5.147899 4.565159 6.343341 0.976575 2.467269 39 H 6.424915 4.494973 4.501902 2.330640 3.839631 40 H 6.968552 2.577659 2.611099 5.841445 5.040091 41 H 8.343927 5.199874 2.600570 4.761986 5.375714 42 H 5.775819 3.076399 5.748179 4.832377 2.128835 43 H 2.450049 6.819379 11.102005 6.076154 6.608579 44 H 7.960996 6.115241 6.626652 4.581094 3.128377 45 H 4.437414 8.710363 12.648954 6.960799 8.004185 46 H 4.891119 7.384426 10.043437 3.838293 5.967028 47 H 6.783149 10.857401 14.481917 8.412184 9.682615 48 H 7.108836 9.847552 12.289217 6.102609 8.102195 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979269 2.255649 0.000000 9 N 7.602347 10.692806 12.806673 0.000000 10 C 3.188365 2.945577 4.382089 10.300593 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563337 2.419066 3.596580 10.368367 1.549739 13 C 4.629668 3.311497 4.123612 11.727953 1.531760 14 C 3.005471 5.364706 6.864315 10.069077 2.546435 15 C 1.297128 4.891815 6.461494 8.860875 2.528674 16 C 5.499265 4.148111 4.289137 12.852677 2.570415 17 C 5.439415 3.597751 4.422987 12.081555 2.544528 18 C 1.375640 5.978838 7.786781 6.859393 4.379805 19 C 6.830554 5.038995 4.737023 14.141374 3.860864 20 C 6.781786 4.584296 4.858235 13.431668 3.839634 21 C 6.057972 2.199269 1.323619 12.341937 3.506264 22 C 2.314644 6.420117 7.938141 7.768882 4.752059 23 C 7.359679 5.197157 4.985776 14.380963 4.327050 24 C 2.448461 6.701719 8.668204 5.391895 5.480403 25 C 6.427153 1.323615 1.353480 11.816322 4.038951 26 C 3.734123 7.904345 9.791062 4.832196 6.778495 27 C 2.826803 6.481390 8.615998 4.833160 5.522524 28 C 4.869353 8.763152 10.731961 3.509612 7.872051 29 C 4.210899 7.499209 9.667596 3.510463 6.815518 30 C 5.062683 8.584742 10.678190 2.592191 7.890966 31 C 6.457319 9.717770 11.828547 1.163398 9.206829 32 H 3.327860 4.926119 5.931280 10.929371 2.141607 33 H 2.988687 2.716212 4.209843 9.397847 2.164734 34 H 4.010800 3.298573 3.917844 11.028633 2.202753 35 H 2.762652 5.290665 7.049926 9.266150 2.817751 36 H 4.039094 5.459045 6.746867 11.019590 2.762497 37 H 3.254084 6.374640 7.829191 10.141315 3.496985 38 H 3.749029 1.948287 4.036742 9.602936 1.929582 39 H 5.196859 3.505230 4.760689 11.354458 2.707595 40 H 7.575110 5.862124 5.262875 14.999645 4.724601 41 H 7.517907 5.176185 5.465390 13.819749 4.711254 42 H 6.393825 3.227006 2.153619 12.953631 3.906306 43 H 3.358371 7.254965 8.677309 7.739141 5.765307 44 H 7.140335 2.102550 2.149266 12.004690 4.873284 45 H 4.093167 8.329398 10.067563 5.636276 7.080746 46 H 2.450285 5.710557 7.898909 5.654725 4.728203 47 H 5.836453 9.726232 11.636682 3.489861 8.858509 48 H 4.844867 7.624293 9.842437 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062975 0.000000 15 C 1.502646 2.888815 3.853587 2.488993 0.000000 16 C 3.164655 3.069650 1.395225 3.834948 4.485681 17 C 3.557543 3.637758 1.395858 3.607819 4.888574 18 C 3.664766 4.395251 5.858880 4.277801 2.217103 19 C 4.446227 4.371110 2.449747 4.857965 5.827529 20 C 4.737413 4.794627 2.440110 4.672667 6.149491 21 C 4.802085 2.524083 3.400160 5.990755 5.397266 22 C 3.912928 4.498496 6.152171 4.781138 2.437327 23 C 5.073051 5.064665 2.795423 5.185900 6.520192 24 C 4.923491 5.515783 6.979303 5.317819 3.577567 25 C 5.569850 3.465015 4.005100 6.469061 6.135269 26 C 6.153295 6.670657 8.285587 6.582124 4.722029 27 C 5.198002 5.745942 6.965652 5.365469 4.114058 28 C 7.343013 7.795136 9.378946 7.654613 5.969861 29 C 6.559489 7.017113 8.230592 6.631998 5.499620 30 C 7.520443 7.949010 9.357844 7.679205 6.297676 31 C 8.893681 9.270995 10.651381 8.982507 7.708059 32 H 1.094942 2.808891 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185109 2.616067 34 H 2.744122 1.088832 2.862893 4.219210 3.069570 35 H 2.163088 4.183807 3.525536 1.090954 2.737769 36 H 2.169414 4.235994 2.689353 1.093208 3.441913 37 H 2.165300 4.704547 4.009217 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783052 3.728841 39 H 3.740339 3.883480 2.130571 3.605697 4.904355 40 H 5.163490 5.049768 3.426916 5.645048 6.478224 41 H 5.619856 5.707833 3.426487 5.375247 7.004546 42 H 4.966315 2.862693 3.708385 6.236794 5.562459 43 H 4.949855 5.359197 7.150850 5.830839 3.498378 44 H 6.419632 4.447749 4.797358 7.182834 6.978976 45 H 6.339488 6.861244 8.568459 6.881859 4.849368 46 H 4.542863 5.128324 6.104218 4.615547 3.705918 47 H 8.284971 8.708862 10.371845 8.626574 6.868452 48 H 7.024473 7.442768 8.469446 6.967849 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750251 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094505 6.831730 4.141340 4.714050 22 C 6.644799 7.241503 1.373309 8.007147 8.521346 23 C 2.370476 2.387822 8.611751 1.388766 1.387875 24 C 7.876810 7.707783 1.467784 9.228705 9.083718 25 C 4.595899 4.086205 7.275276 5.192036 4.733800 26 C 9.103083 9.074951 2.508353 10.470046 10.447740 27 C 8.047280 7.457062 2.478026 9.345292 8.832445 28 C 10.288497 10.054782 3.777563 11.645439 11.437861 29 C 9.363056 8.615403 3.758024 10.640928 9.976632 30 C 10.408460 9.852927 4.267242 11.726628 11.228111 31 C 11.747804 11.061665 5.696008 13.049144 12.424062 32 H 2.755002 3.850918 4.315681 3.987153 4.823608 33 H 4.123103 4.469312 3.602987 5.447137 5.719568 34 H 2.910733 4.164712 4.700090 4.191949 5.160255 35 H 4.557907 3.809602 4.073066 5.580089 4.970296 36 H 3.372671 2.980545 5.339612 4.158643 3.833329 37 H 4.559706 4.612160 4.325559 5.527754 5.568758 38 H 3.982589 2.870654 4.855545 5.030650 4.182784 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338932 4.593261 7.099242 3.973360 5.092391 43 H 7.563112 8.277383 2.219313 8.917079 9.545819 44 H 5.476805 4.611398 7.992600 5.951923 5.145315 45 H 9.243335 9.483318 2.740965 10.615392 10.832421 46 H 7.267100 6.483119 2.664670 8.519195 7.846962 47 H 11.230653 11.092506 4.655797 12.597277 12.474849 48 H 9.689685 8.684219 4.627762 10.909227 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847471 0.000000 23 C 4.711836 8.831848 0.000000 24 C 7.848480 2.536774 9.743060 0.000000 25 C 2.089060 7.647812 5.229295 7.992535 0.000000 26 C 8.946666 3.031409 11.056980 1.403410 9.163887 27 C 7.966017 3.767665 9.666354 1.403456 7.754444 28 C 9.991011 4.412898 12.145599 2.424964 9.995981 29 C 9.120032 4.950962 10.888657 2.425607 8.716464 30 C 10.072119 5.213359 12.072661 2.799705 9.795293 31 C 11.306114 6.618452 13.332002 4.228497 10.879360 32 H 4.796136 4.234464 4.852517 5.688891 5.923529 33 H 3.248882 3.772372 6.102532 4.616778 3.889311 34 H 2.646589 4.486119 5.144085 5.965849 4.132300 35 H 6.302708 4.869319 5.724871 4.861534 6.450924 36 H 5.962123 5.803429 4.326560 6.374329 6.414025 37 H 6.875397 4.699029 5.950031 5.372829 7.496383 38 H 3.673159 5.579501 5.078934 5.530382 3.132638 39 H 4.561124 7.205005 3.375561 7.307940 4.113688 40 H 4.628850 8.526011 2.163879 9.961490 5.923750 41 H 5.526700 9.388177 2.146381 9.745328 5.212956 42 H 1.080777 6.913442 4.802094 8.234438 3.148975 43 H 7.577620 1.081162 9.804312 2.946046 8.441352 44 H 3.134277 8.478479 5.777507 8.573157 1.081169 45 H 9.129509 2.740618 11.320884 2.164256 9.571421 46 H 7.305528 4.027154 8.744230 2.147713 6.984411 47 H 10.875662 5.078808 13.146367 3.409895 10.940064 48 H 9.419715 5.892395 11.023348 3.410798 8.786283 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132633 8.076689 7.510985 8.385687 33 H 5.720974 4.889222 6.811760 6.127458 6.989165 34 H 7.010701 6.408459 8.228691 7.720480 8.544520 35 H 6.183991 4.658811 7.121715 5.839225 6.976741 36 H 7.659751 6.338580 8.713626 7.572276 8.678393 37 H 6.511603 5.577234 7.608533 6.821602 7.746694 38 H 6.870206 5.151952 7.714876 6.226467 7.437765 39 H 8.702321 6.877809 9.572993 7.942249 9.238209 40 H 11.146299 10.185172 12.371083 11.508808 12.540428 41 H 11.132321 9.362308 12.046865 10.424759 11.728064 42 H 9.267865 8.513039 10.394465 9.725263 10.605092 43 H 2.929411 4.310477 4.261210 5.311823 5.293568 44 H 9.747120 8.184615 10.470831 9.027846 10.143969 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303174 3.305286 0.000000 34 H 9.906913 2.580054 1.778741 0.000000 35 H 8.216299 3.061734 4.281747 4.724169 0.000000 36 H 9.953351 2.502550 4.741059 4.523084 1.775829 37 H 9.053025 2.485090 4.904460 4.855808 1.774381 38 H 8.601980 4.033102 2.562090 3.473269 3.482401 39 H 10.377897 4.302688 4.507414 4.623820 3.485581 40 H 13.889904 4.520849 6.126348 4.664964 6.461768 41 H 12.858348 5.800976 6.571343 6.164230 5.526222 42 H 11.887101 4.723771 3.643595 2.545261 6.708990 43 H 6.627850 5.173381 4.588804 5.251767 5.931969 44 H 11.133458 6.856812 4.778917 5.183879 7.047008 45 H 4.583455 6.843947 5.938071 7.036775 6.643075 46 H 4.598775 5.559542 4.387199 5.894395 3.816369 47 H 2.672886 8.958309 7.709202 9.076258 8.137542 48 H 2.673323 8.039367 6.611478 8.245450 6.065139 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978956 4.819330 0.000000 39 H 3.120400 4.662393 2.400290 0.000000 40 H 4.973888 6.189580 6.007235 4.954067 0.000000 41 H 4.497761 6.267661 4.736811 2.502194 4.302630 42 H 6.196092 7.014370 4.497943 5.229194 4.223838 43 H 6.849705 5.676359 6.556617 8.259970 9.370420 44 H 7.089796 8.242461 3.651740 4.471462 6.714670 45 H 7.968655 6.712052 7.407862 9.222112 11.204167 46 H 5.511445 4.978100 4.227683 5.849166 9.409802 47 H 9.698679 8.516849 8.751696 10.635858 13.286633 48 H 7.819829 7.242072 6.308659 7.905742 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431053 7.577727 0.000000 44 H 5.418933 4.165960 9.274574 0.000000 45 H 11.589062 9.329935 2.284364 10.236988 0.000000 46 H 8.332399 7.915447 4.775625 7.386165 4.298246 47 H 13.104339 11.234502 4.719090 11.424014 2.460389 48 H 10.350177 10.114480 6.331461 8.976922 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8222159118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7679286203 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.66D-15 for 3350. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3350. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001118 -0.000001700 -0.000001226 2 9 0.000000666 -0.000000951 0.000000741 3 9 -0.000000669 0.000000895 0.000002118 4 8 -0.000000302 0.000000783 0.000000509 5 7 0.000000185 -0.000000526 0.000001944 6 7 0.000000117 -0.000000277 -0.000001249 7 7 0.000000136 0.000000376 0.000002626 8 7 0.000000481 -0.000000104 0.000003635 9 7 -0.000000710 0.000000794 -0.000002673 10 6 -0.000000246 0.000000108 0.000000494 11 6 0.000000159 -0.000000292 -0.000000628 12 6 0.000000432 -0.000000578 0.000000982 13 6 -0.000000318 0.000000248 0.000000936 14 6 -0.000000418 0.000000516 -0.000001036 15 6 0.000000213 -0.000000251 -0.000000823 16 6 0.000000307 -0.000000191 0.000000978 17 6 -0.000000541 0.000001023 0.000001337 18 6 0.000000482 -0.000000788 -0.000001432 19 6 0.000000056 -0.000000044 0.000001499 20 6 -0.000000803 0.000001278 0.000001547 21 6 0.000000670 -0.000000795 0.000002451 22 6 0.000000785 -0.000001191 -0.000001546 23 6 -0.000000379 0.000000689 0.000001882 24 6 0.000000172 -0.000000367 -0.000001792 25 6 -0.000000418 -0.000000010 0.000002727 26 6 0.000000531 -0.000000733 -0.000002280 27 6 -0.000000283 0.000000367 -0.000001534 28 6 0.000000210 -0.000000484 -0.000002586 29 6 -0.000000504 0.000000741 -0.000001781 30 6 -0.000000269 0.000000228 -0.000002210 31 6 -0.000000348 0.000000636 -0.000002577 32 1 0.000000380 -0.000000588 -0.000000502 33 1 0.000000475 -0.000000660 0.000000737 34 1 0.000000789 -0.000001097 0.000000883 35 1 -0.000000640 0.000000924 -0.000001139 36 1 -0.000000517 0.000000759 -0.000000800 37 1 -0.000000256 0.000000297 -0.000001805 38 1 -0.000000459 0.000000701 0.000001073 39 1 -0.000001001 0.000001438 0.000001073 40 1 0.000000343 -0.000000455 0.000001599 41 1 -0.000001194 0.000001835 0.000001811 42 1 0.000000896 -0.000001212 0.000002519 43 1 0.000001188 -0.000001884 -0.000001859 44 1 -0.000000388 0.000000730 0.000003560 45 1 0.000000866 -0.000001371 -0.000002508 46 1 -0.000000549 0.000000741 -0.000001190 47 1 0.000000465 -0.000000832 -0.000002900 48 1 -0.000000909 0.000001274 -0.000001583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000056 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= 1.83D-10 DEPred=-1.01D-11 R=-1.81D+01 Trust test=-1.81D+01 RLast= 7.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05687 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.28940635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 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0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.261629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641739 2.626068 2 9 0 -3.561108 -1.002408 1.756596 3 9 0 -6.955648 -0.902772 -1.472376 4 8 0 -0.769953 0.268954 -1.209482 5 7 0 -2.130625 1.985613 0.760067 6 7 0 1.554263 -1.071632 0.258288 7 7 0 -1.849559 2.695019 -0.354477 8 7 0 -3.718492 3.485798 0.630260 9 7 0 8.607274 0.942436 -1.740274 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586272 0.302047 12 6 0 -1.374067 0.792767 1.062288 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802684 -2.538961 -0.892605 15 6 0 0.487237 -1.411437 0.912909 16 6 0 -3.933903 -0.794987 0.471494 17 6 0 -3.418633 -0.215437 -1.772593 18 6 0 2.653129 -0.967864 1.079332 19 6 0 -5.274814 -0.964060 0.165430 20 6 0 -4.753958 -0.374371 -2.131858 21 6 0 -3.251891 2.459109 1.323198 22 6 0 2.408398 -1.239977 2.402978 23 6 0 -5.662018 -0.746232 -1.150357 24 6 0 3.939746 -0.572673 0.493815 25 6 0 -2.830411 3.583199 -0.386466 26 6 0 5.137023 -0.648885 1.222018 27 6 0 3.977536 -0.103073 -0.828205 28 6 0 6.339019 -0.258832 0.653332 29 6 0 5.174328 0.288157 -1.408381 30 6 0 6.362765 0.213450 -0.667795 31 6 0 7.599860 0.615090 -1.259174 32 1 0 -1.534429 -2.011539 1.065257 33 1 0 -0.322359 1.061080 1.186856 34 1 0 -1.753689 0.384209 1.997447 35 1 0 -0.131599 -2.137461 -1.653278 36 1 0 -1.793619 -2.675188 -1.333732 37 1 0 -0.427009 -3.514969 -0.574560 38 1 0 -0.980847 1.219562 -1.284091 39 1 0 -2.686654 0.069169 -2.520299 40 1 0 -5.989027 -1.252776 0.927828 41 1 0 -5.091590 -0.214708 -3.150118 42 1 0 -3.676772 2.036310 2.222528 43 1 0 3.091391 -1.215981 3.240746 44 1 0 -2.896505 4.326357 -1.168945 45 1 0 5.135852 -1.027369 2.239262 46 1 0 3.050998 -0.047899 -1.389642 47 1 0 7.261734 -0.322028 1.221108 48 1 0 5.196961 0.653366 -2.430186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549454 4.266677 6.301181 0.000000 5 N 4.998512 3.459425 6.050407 2.945754 0.000000 6 N 2.562240 5.330736 8.685754 3.058349 4.814242 7 N 5.872962 4.588791 6.345546 2.789690 1.350728 8 N 7.093372 4.630053 5.844639 4.735675 2.188316 9 N 9.346144 12.809374 15.674218 9.416353 11.074402 10 C 3.816990 2.888794 5.669300 1.408588 2.451630 11 C 2.840746 3.110414 6.371543 2.395309 3.813933 12 C 3.594290 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423331 2.826775 14 C 3.952533 4.121670 6.393139 2.825928 4.996651 15 C 1.749683 4.155504 7.832296 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737410 3.326684 17 C 6.231271 3.618673 3.615665 2.750861 3.594156 18 C 2.537153 6.251130 9.942035 4.299521 5.631097 19 C 6.550695 2.338817 2.347631 4.868725 4.352021 20 C 7.391096 4.115507 2.358297 4.139679 4.562306 21 C 5.881794 3.502221 5.730209 4.167885 1.341102 22 C 1.712961 6.009098 10.139894 5.042683 5.805713 23 C 7.502193 3.595806 1.342267 4.996639 4.856278 24 C 3.976361 7.618537 11.076303 5.078466 6.592808 25 C 7.018096 5.114139 6.190373 3.988366 2.087228 26 C 4.704354 8.721711 12.391809 6.453448 7.744203 27 C 4.966229 8.020048 10.981302 4.777282 6.647920 28 C 6.078595 9.989125 13.478927 7.367911 8.762636 29 C 6.285157 9.380324 12.188468 5.947639 7.806783 30 C 6.760331 10.287821 13.389303 7.153473 8.793010 31 C 8.185126 11.673834 14.635990 8.377115 10.031850 32 H 2.798065 2.367219 6.087575 3.310515 4.052877 33 H 3.247189 3.882279 7.411394 2.563248 2.075267 34 H 3.287760 2.290738 6.384072 3.356400 2.058564 35 H 4.398902 4.967607 6.937206 2.528890 5.178810 36 H 4.822858 3.933489 5.459600 3.119503 5.120608 37 H 3.893302 4.644333 7.088920 3.852118 5.911001 38 H 5.147891 4.565159 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330644 3.839626 40 H 6.968557 2.577659 2.611100 5.841446 5.040096 41 H 8.343928 5.199874 2.600570 4.761989 5.375712 42 H 5.775823 3.076407 5.748178 4.832375 2.128835 43 H 2.450049 6.819389 11.102010 6.076145 6.608587 44 H 7.960991 6.115245 6.626652 4.581090 3.128377 45 H 4.437415 8.710380 12.648959 6.960806 8.004234 46 H 4.891118 7.384433 10.043437 3.838296 5.967045 47 H 6.783150 10.857421 14.481923 8.412195 9.682674 48 H 7.108835 9.847564 12.289218 6.102618 8.102228 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692863 12.806742 0.000000 10 C 3.188374 2.945577 4.382087 10.300612 0.000000 11 C 2.483039 4.439739 5.824269 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311498 4.123609 11.727966 1.531760 14 C 3.005463 5.364706 6.864312 10.069060 2.546435 15 C 1.297128 4.891815 6.461498 8.860875 2.528675 16 C 5.499269 4.148115 4.289140 12.852692 2.570415 17 C 5.439416 3.597750 4.422980 12.081563 2.544528 18 C 1.375640 5.978856 7.786805 6.859392 4.379813 19 C 6.830556 5.039001 4.737028 14.141386 3.860864 20 C 6.781787 4.584297 4.858229 13.431673 3.839634 21 C 6.057994 2.199269 1.323619 12.342000 3.506262 22 C 2.314644 6.420120 7.938152 7.768882 4.752060 23 C 7.359680 5.197161 4.985776 14.380970 4.327050 24 C 2.448461 6.701750 8.668242 5.391895 5.480414 25 C 6.427170 1.323615 1.353480 11.816389 4.038947 26 C 3.734121 7.904388 9.791115 4.832196 6.778509 27 C 2.826805 6.481417 8.616030 4.833160 5.522535 28 C 4.869352 8.763202 10.732023 3.509612 7.872068 29 C 4.210900 7.499246 9.667638 3.510463 6.815532 30 C 5.062683 8.584790 10.678247 2.592191 7.890982 31 C 6.457319 9.717824 11.828611 1.163398 9.206846 32 H 3.327859 4.926118 5.931279 10.929369 2.141607 33 H 2.988714 2.716211 4.209843 9.397899 2.164734 34 H 4.010823 3.298573 3.917844 11.028678 2.202753 35 H 2.762646 5.290665 7.049921 9.266134 2.817749 36 H 4.039088 5.459047 6.746862 11.019576 2.762498 37 H 3.254070 6.374640 7.829188 10.141283 3.496985 38 H 3.749038 1.948285 4.036739 9.602966 1.929582 39 H 5.196861 3.505225 4.760679 11.354464 2.707597 40 H 7.575112 5.862132 5.262884 14.999657 4.724600 41 H 7.517906 5.176185 5.465382 13.819751 4.711254 42 H 6.393847 3.227006 2.153618 12.953693 3.906304 43 H 3.358371 7.254966 8.677319 7.739140 5.765308 44 H 7.140351 2.102550 2.149265 12.004760 4.873281 45 H 4.093164 8.329443 10.067620 5.636276 7.080760 46 H 2.450289 5.710570 7.898925 5.654725 4.728211 47 H 5.836450 9.726289 11.636753 3.489861 8.858527 48 H 4.844869 7.624326 9.842475 3.491386 7.138920 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164651 3.069651 1.395225 3.834937 4.485681 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395273 5.858885 4.277794 2.217103 19 C 4.446223 4.371111 2.449747 4.857952 5.827529 20 C 4.737413 4.794626 2.440110 4.672662 6.149491 21 C 4.802085 2.524083 3.400158 5.990751 5.397272 22 C 3.912928 4.498504 6.152174 4.781137 2.437327 23 C 5.073049 5.064665 2.795423 5.185889 6.520192 24 C 4.923491 5.515814 6.979311 5.317809 3.577567 25 C 5.569848 3.465015 4.005096 6.469057 6.135270 26 C 6.153293 6.670695 8.285597 6.582107 4.722028 27 C 5.198004 5.745969 6.965659 5.365464 4.114059 28 C 7.343011 7.795178 9.378958 7.654595 5.969860 29 C 6.559491 7.017145 8.230601 6.631990 5.499621 30 C 7.520443 7.949049 9.357855 7.679190 6.297675 31 C 8.893681 9.271038 10.651393 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704548 4.009214 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783055 3.728838 39 H 3.740342 3.883479 2.130571 3.605701 4.904355 40 H 5.163486 5.049769 3.426916 5.645034 6.478224 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562467 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419630 4.447750 4.797353 7.182830 6.978976 45 H 6.339485 6.861284 8.568470 6.881839 4.849366 46 H 4.542867 5.128341 6.104222 4.615550 3.705921 47 H 8.284968 8.708907 10.371859 8.626553 6.868451 48 H 7.024476 7.442797 8.469453 6.967844 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750254 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432154 4.094499 6.831755 4.141343 4.714046 22 C 6.644805 7.241503 1.373309 8.007153 8.521347 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876819 7.707786 1.467784 9.228712 9.083720 25 C 4.595900 4.086195 7.275297 5.192037 4.733792 26 C 9.103095 9.074956 2.508353 10.470056 10.447744 27 C 8.047287 7.457065 2.478026 9.345298 8.832446 28 C 10.288511 10.054789 3.777563 11.645450 11.437866 29 C 9.363066 8.615408 3.758024 10.640935 9.976634 30 C 10.408473 9.852933 4.267242 11.726638 11.228114 31 C 11.747818 11.061672 5.696008 13.049155 12.424067 32 H 2.755001 3.850922 4.315681 3.987152 4.823612 33 H 4.123103 4.469312 3.603013 5.447138 5.719568 34 H 2.910734 4.164711 4.700115 4.191949 5.160254 35 H 4.557895 3.809594 4.073061 5.580074 4.970284 36 H 3.372656 2.980545 5.339607 4.158625 3.833324 37 H 4.559697 4.612159 4.325546 5.527743 5.568754 38 H 3.982591 2.870655 4.855552 5.030653 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846171 2.167109 8.856419 3.404109 1.084593 42 H 3.338934 4.593256 7.099269 3.973362 5.092386 43 H 7.563118 8.277384 2.219313 8.917086 9.545821 44 H 5.476806 4.611389 7.992619 5.951926 5.145307 45 H 9.243347 9.483324 2.740965 10.615402 10.832426 46 H 7.267104 6.483120 2.664670 8.519198 7.846961 47 H 11.230668 11.092514 4.655797 12.597289 12.474854 48 H 9.689693 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847484 0.000000 23 C 4.711835 8.831851 0.000000 24 C 7.848517 2.536774 9.743064 0.000000 25 C 2.089060 7.647819 5.229292 7.992570 0.000000 26 C 8.946717 3.031411 11.056986 1.403410 9.163938 27 C 7.966049 3.767663 9.666356 1.403456 7.754474 28 C 9.991070 4.412900 12.145606 2.424964 9.996040 29 C 9.120073 4.950961 10.888661 2.425607 8.716505 30 C 10.072172 5.213359 12.072666 2.799705 9.795348 31 C 11.306174 6.618452 13.332009 4.228497 10.879423 32 H 4.796135 4.234465 4.852519 5.688890 5.923526 33 H 3.248882 3.772380 6.102532 4.616816 3.889312 34 H 2.646589 4.486135 5.144084 5.965881 4.132300 35 H 6.302705 4.869320 5.724856 4.861525 6.450918 36 H 5.962117 5.803428 4.326547 6.374321 6.414020 37 H 6.875395 4.699027 5.950023 5.372809 7.496379 38 H 3.673156 5.579497 5.078937 5.530397 3.132634 39 H 4.561116 7.205004 3.375561 7.307943 4.113674 40 H 4.628857 8.526017 2.163879 9.961498 5.923755 41 H 5.526694 9.388177 2.146381 9.745328 5.212946 42 H 1.080777 6.913459 4.802093 8.234476 3.148975 43 H 7.577632 1.081162 9.804317 2.946045 8.441358 44 H 3.134276 8.478484 5.777506 8.573190 1.081169 45 H 9.129564 2.740623 11.320890 2.164256 9.571474 46 H 7.305546 4.027152 8.744231 2.147713 6.984425 47 H 10.875728 5.078811 13.146375 3.409895 10.940131 48 H 9.419750 5.892393 11.023351 3.410798 8.786319 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076685 7.510985 8.385685 33 H 5.721020 4.889256 6.811811 6.127498 6.989212 34 H 7.010741 6.408487 8.228734 7.720513 8.544560 35 H 6.183977 4.658806 7.121699 5.839218 6.976728 36 H 7.659736 6.338577 8.713610 7.572270 8.678381 37 H 6.511573 5.577220 7.608500 6.821583 7.746666 38 H 6.870226 5.151966 7.714901 6.226487 7.437790 39 H 8.702326 6.877811 9.572999 7.942252 9.238213 40 H 11.146310 10.185178 12.371095 11.508816 12.540438 41 H 11.132323 9.362307 12.046867 10.424759 11.728064 42 H 9.267917 8.513071 10.394524 9.725303 10.605145 43 H 2.929416 4.310474 4.261213 5.311820 5.293567 44 H 9.747169 8.184644 10.470891 9.027887 10.144025 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303224 3.305282 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281754 4.724171 0.000000 36 H 9.953338 2.502549 4.741062 4.523080 1.775829 37 H 9.052994 2.485091 4.904463 4.855810 1.774381 38 H 8.602008 4.033101 2.562089 3.473269 3.482403 39 H 10.377902 4.302695 4.507414 4.623820 3.485577 40 H 13.889916 4.520846 6.126349 4.664964 6.461752 41 H 12.858349 5.800981 6.571343 6.164229 5.526211 42 H 11.887160 4.723770 3.643595 2.545260 6.708986 43 H 6.627850 5.173382 4.588808 5.251781 5.931970 44 H 11.133523 6.856810 4.778918 5.183879 7.047001 45 H 4.583455 6.843941 5.938118 7.036818 6.643058 46 H 4.598775 5.559546 4.387221 5.894413 3.816373 47 H 2.672886 8.958305 7.709256 9.076306 8.137523 48 H 2.673323 8.039369 6.611513 8.245479 6.065135 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120409 4.662397 2.400291 0.000000 40 H 4.973867 6.189567 6.007238 4.954067 0.000000 41 H 4.497759 6.267658 4.736813 2.502193 4.302630 42 H 6.196085 7.014369 4.497941 5.229187 4.223843 43 H 6.849705 5.676358 6.556611 8.259968 9.370429 44 H 7.089792 8.242457 3.651736 4.471448 6.714676 45 H 7.968636 6.712017 7.407882 9.222116 11.204178 46 H 5.511450 4.978098 4.227691 5.849166 9.409806 47 H 9.698659 8.516811 8.751724 10.635864 13.286646 48 H 7.819827 7.242058 6.308678 7.905745 11.833679 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431053 7.577744 0.000000 44 H 5.418923 4.165960 9.274577 0.000000 45 H 11.589064 9.329993 2.284375 10.237041 0.000000 46 H 8.332397 7.915465 4.775620 7.386177 4.298247 47 H 13.104341 11.234569 4.719094 11.424082 2.460389 48 H 10.350176 10.114516 6.331457 8.976958 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211680208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7668807323 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.55D-15 for 763. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 -0.000001159 -0.000001129 2 9 0.000000645 -0.000000937 0.000000871 3 9 -0.000000491 0.000000933 0.000002186 4 8 -0.000000603 0.000000546 0.000000425 5 7 0.000000466 -0.000000270 0.000002035 6 7 0.000000045 -0.000000029 -0.000001074 7 7 -0.000000404 -0.000000114 0.000001771 8 7 0.000000015 -0.000000652 0.000003055 9 7 -0.000000623 0.000000859 -0.000002721 10 6 0.000000137 0.000000014 0.000000474 11 6 0.000000047 -0.000000075 -0.000000447 12 6 0.000000426 -0.000000607 0.000001006 13 6 -0.000000046 0.000000331 0.000000876 14 6 -0.000000321 0.000000484 -0.000001152 15 6 0.000000471 -0.000000949 -0.000001105 16 6 0.000000104 -0.000000242 0.000001142 17 6 -0.000000736 0.000001040 0.000001135 18 6 0.000000338 -0.000000476 -0.000001587 19 6 0.000000072 -0.000000019 0.000001498 20 6 -0.000000790 0.000001237 0.000001661 21 6 0.000000514 -0.000000584 0.000002826 22 6 0.000001046 -0.000001720 -0.000001646 23 6 -0.000000494 0.000000735 0.000001652 24 6 0.000000205 -0.000000325 -0.000001776 25 6 0.000000362 0.000000708 0.000003647 26 6 0.000000370 -0.000000825 -0.000002295 27 6 -0.000000351 0.000000407 -0.000001531 28 6 0.000000271 -0.000000510 -0.000002339 29 6 -0.000000653 0.000000656 -0.000001839 30 6 -0.000000291 0.000000278 -0.000002280 31 6 -0.000000289 0.000000618 -0.000002584 32 1 0.000000401 -0.000000581 -0.000000542 33 1 0.000000485 -0.000000697 0.000000754 34 1 0.000000763 -0.000001115 0.000000925 35 1 -0.000000657 0.000000907 -0.000001113 36 1 -0.000000547 0.000000760 -0.000000793 37 1 -0.000000260 0.000000330 -0.000001773 38 1 -0.000000465 0.000000763 0.000001072 39 1 -0.000000890 0.000001449 0.000001090 40 1 0.000000343 -0.000000441 0.000001593 41 1 -0.000001188 0.000001827 0.000001852 42 1 0.000000879 -0.000001199 0.000002601 43 1 0.000001258 -0.000001886 -0.000001811 44 1 -0.000000357 0.000000640 0.000003543 45 1 0.000000827 -0.000001316 -0.000002498 46 1 -0.000000478 0.000000699 -0.000001134 47 1 0.000000500 -0.000000772 -0.000002916 48 1 -0.000000880 0.000001280 -0.000001604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003647 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000357 RMS 0.000000071 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -2.09D-10 DEPred=-1.26D-11 R= 1.66D+01 Trust test= 1.66D+01 RLast= 6.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.17915676D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06571 0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00315 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 -0.00000 0.00000 -0.00004 -0.00004 -2.96458 D90 0.17931 -0.00000 0.00000 -0.00004 -0.00004 0.17928 D91 0.19233 -0.00000 0.00000 -0.00004 -0.00004 0.19229 D92 -2.94701 -0.00000 0.00000 -0.00004 -0.00004 -2.94705 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14146 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000029 0.000004 NO Predicted change in Energy=-2.318817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758224 -1.641769 2.626058 2 9 0 -3.561106 -1.002395 1.756601 3 9 0 -6.955658 -0.902736 -1.472358 4 8 0 -0.769954 0.268932 -1.209497 5 7 0 -2.130601 1.985604 0.760063 6 7 0 1.554258 -1.071645 0.258283 7 7 0 -1.849539 2.695007 -0.354485 8 7 0 -3.718458 3.485801 0.630268 9 7 0 8.607257 0.942488 -1.740257 10 6 0 -1.496283 -0.218692 -0.105510 11 6 0 -0.874468 -1.586290 0.302037 12 6 0 -1.374050 0.792753 1.062278 13 6 0 -2.971538 -0.418623 -0.465979 14 6 0 -0.802693 -2.538979 -0.892616 15 6 0 0.487233 -1.411462 0.912899 16 6 0 -3.933904 -0.794976 0.471499 17 6 0 -3.418637 -0.215441 -1.772593 18 6 0 2.653123 -0.967878 1.079328 19 6 0 -5.274818 -0.964035 0.165442 20 6 0 -4.753965 -0.374362 -2.131852 21 6 0 -3.251859 2.459109 1.323202 22 6 0 2.408392 -1.240007 2.402971 23 6 0 -5.662025 -0.746208 -1.150345 24 6 0 3.939737 -0.572674 0.493815 25 6 0 -2.830379 3.583201 -0.386460 26 6 0 5.137009 -0.648843 1.222033 27 6 0 3.977532 -0.103102 -0.828215 28 6 0 6.339002 -0.258777 0.653352 29 6 0 5.174322 0.288139 -1.408386 30 6 0 6.362752 0.213475 -0.667786 31 6 0 7.599845 0.615130 -1.259161 32 1 0 -1.534436 -2.011554 1.065246 33 1 0 -0.322338 1.061058 1.186838 34 1 0 -1.753668 0.384198 1.997440 35 1 0 -0.131605 -2.137483 -1.653287 36 1 0 -1.793629 -2.675198 -1.333744 37 1 0 -0.427026 -3.514989 -0.574570 38 1 0 -0.980841 1.219542 -1.284106 39 1 0 -2.686658 0.069155 -2.520303 40 1 0 -5.989031 -1.252739 0.927844 41 1 0 -5.091599 -0.214700 -3.150111 42 1 0 -3.676738 2.036313 2.222535 43 1 0 3.091385 -1.216019 3.240740 44 1 0 -2.896472 4.326360 -1.168938 45 1 0 5.135835 -1.027301 2.239286 46 1 0 3.050998 -0.047959 -1.389662 47 1 0 7.261712 -0.321939 1.221140 48 1 0 5.196958 0.653327 -2.430199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766251 4.686053 0.000000 4 O 4.549460 4.266677 6.301178 0.000000 5 N 4.998508 3.459418 6.050404 2.945757 0.000000 6 N 2.562240 5.330732 8.685754 3.058347 4.814222 7 N 5.872963 4.588783 6.345538 2.789693 1.350728 8 N 7.093365 4.630042 5.844635 4.735679 2.188316 9 N 9.346144 12.809357 15.674213 9.416340 11.074352 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110420 6.371546 2.395309 3.813933 12 C 3.594287 2.913392 6.360300 2.408377 1.444506 13 C 4.996789 2.372391 4.137678 2.423329 2.826776 14 C 3.952532 4.121684 6.393150 2.825925 4.996652 15 C 1.749683 4.155504 7.832297 2.984763 4.291441 16 C 5.232136 1.354063 3.594606 3.737409 3.326679 17 C 6.231269 3.618674 3.615665 2.750858 3.594159 18 C 2.537153 6.251122 9.942033 4.299520 5.631074 19 C 6.550690 2.338817 2.347631 4.868722 4.352016 20 C 7.391093 4.115507 2.358297 4.139675 4.562308 21 C 5.881786 3.502210 5.730208 4.167888 1.341102 22 C 1.712962 6.009090 10.139890 5.042688 5.805702 23 C 7.502189 3.595806 1.342267 4.996636 4.856276 24 C 3.976362 7.618526 11.076300 5.078461 6.592774 25 C 7.018094 5.114133 6.190374 3.988372 2.087227 26 C 4.704354 8.721695 12.391804 6.453437 7.744151 27 C 4.966230 8.020041 10.981301 4.777280 6.647902 28 C 6.078595 9.989107 13.478921 7.367899 8.762579 29 C 6.285158 9.380315 12.188466 5.947633 7.806756 30 C 6.760332 10.287806 13.389299 7.153463 8.792965 31 C 8.185127 11.673818 14.635985 8.377103 10.031801 32 H 2.798064 2.367227 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563249 2.075267 34 H 3.287750 2.290737 6.384074 3.356400 2.058563 35 H 4.398900 4.967619 6.937221 2.528888 5.178811 36 H 4.822858 3.933507 5.459614 3.119496 5.120611 37 H 3.893301 4.644346 7.088931 3.852116 5.911001 38 H 5.147896 4.565158 6.343339 0.976575 2.467270 39 H 6.424913 4.494973 4.501902 2.330639 3.839632 40 H 6.968552 2.577659 2.611099 5.841444 5.040089 41 H 8.343925 5.199874 2.600570 4.761985 5.375715 42 H 5.775811 3.076395 5.748179 4.832377 2.128835 43 H 2.450049 6.819380 11.102005 6.076152 6.608577 44 H 7.960990 6.115239 6.626651 4.581096 3.128377 45 H 4.437414 8.710361 12.648953 6.960795 8.004172 46 H 4.891120 7.384432 10.043438 3.838301 5.967048 47 H 6.783149 10.857400 14.481916 8.412181 9.682607 48 H 7.108837 9.847557 12.289218 6.102615 8.102212 6 7 8 9 10 6 N 0.000000 7 N 5.113608 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692813 12.806681 0.000000 10 C 3.188365 2.945577 4.382089 10.300595 0.000000 11 C 2.483039 4.439740 5.824270 10.023412 1.556622 12 C 3.563337 2.419066 3.596580 10.368371 1.549739 13 C 4.629668 3.311496 4.123611 11.727954 1.531760 14 C 3.005470 5.364707 6.864316 10.069075 2.546435 15 C 1.297128 4.891815 6.461493 8.860875 2.528674 16 C 5.499266 4.148109 4.289134 12.852679 2.570415 17 C 5.439414 3.597750 4.422988 12.081555 2.544527 18 C 1.375641 5.978838 7.786781 6.859393 4.379805 19 C 6.830554 5.038993 4.737020 14.141376 3.860864 20 C 6.781786 4.584294 4.858234 13.431668 3.839633 21 C 6.057973 2.199269 1.323619 12.341943 3.506264 22 C 2.314644 6.420115 7.938138 7.768883 4.752058 23 C 7.359679 5.197154 4.985774 14.380963 4.327050 24 C 2.448461 6.701721 8.668206 5.391895 5.480403 25 C 6.427155 1.323615 1.353480 11.816329 4.038952 26 C 3.734124 7.904340 9.791055 4.832196 6.778493 27 C 2.826802 6.481403 8.616012 4.833160 5.522528 28 C 4.869354 8.763148 10.731957 3.509613 7.872050 29 C 4.210898 7.499222 9.667610 3.510464 6.815522 30 C 5.062683 8.584747 10.678196 2.592191 7.890967 31 C 6.457319 9.717777 11.828554 1.163398 9.206830 32 H 3.327860 4.926119 5.931279 10.929371 2.141607 33 H 2.988688 2.716212 4.209843 9.397852 2.164734 34 H 4.010800 3.298573 3.917844 11.028637 2.202753 35 H 2.762652 5.290666 7.049926 9.266148 2.817751 36 H 4.039093 5.459046 6.746868 11.019589 2.762498 37 H 3.254083 6.374640 7.829191 10.141311 3.496985 38 H 3.749030 1.948288 4.036744 9.602940 1.929582 39 H 5.196858 3.505230 4.760691 11.354457 2.707595 40 H 7.575111 5.862121 5.262872 14.999646 4.724601 41 H 7.517907 5.176184 5.465390 13.819748 4.711253 42 H 6.393825 3.227006 2.153619 12.953636 3.906306 43 H 3.358371 7.254963 8.677306 7.739142 5.765306 44 H 7.140337 2.102550 2.149266 12.004698 4.873286 45 H 4.093169 8.329386 10.067548 5.636276 7.080742 46 H 2.450283 5.710579 7.898931 5.654725 4.728209 47 H 5.836454 9.726225 11.636673 3.489862 8.858507 48 H 4.844866 7.624314 9.842459 3.491386 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062975 0.000000 15 C 1.502646 2.888814 3.853587 2.488993 0.000000 16 C 3.164655 3.069650 1.395225 3.834949 4.485681 17 C 3.557543 3.637758 1.395858 3.607818 4.888574 18 C 3.664766 4.395251 5.858879 4.277801 2.217103 19 C 4.446227 4.371110 2.449747 4.857966 5.827530 20 C 4.737413 4.794627 2.440110 4.672667 6.149491 21 C 4.802085 2.524083 3.400160 5.990755 5.397266 22 C 3.912928 4.498493 6.152170 4.781139 2.437327 23 C 5.073052 5.064665 2.795423 5.185900 6.520192 24 C 4.923491 5.515784 6.979303 5.317818 3.577567 25 C 5.569851 3.465016 4.005102 6.469063 6.135270 26 C 6.153296 6.670652 8.285585 6.582128 4.722030 27 C 5.198001 5.745950 6.965655 5.365463 4.114058 28 C 7.343014 7.795133 9.378945 7.654616 5.969862 29 C 6.559488 7.017121 8.230594 6.631992 5.499620 30 C 7.520443 7.949012 9.357845 7.679203 6.297676 31 C 8.893681 9.270999 10.651382 8.982506 7.708059 32 H 1.094942 2.808891 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185109 2.616067 34 H 2.744122 1.088832 2.862894 4.219210 3.069569 35 H 2.163088 4.183807 3.525536 1.090954 2.737769 36 H 2.169414 4.235994 2.689353 1.093208 3.441913 37 H 2.165300 4.704547 4.009217 1.093104 2.733727 38 H 3.224881 2.417080 2.704772 3.783052 3.728841 39 H 3.740338 3.883480 2.130571 3.605697 4.904354 40 H 5.163491 5.049768 3.426916 5.645049 6.478225 41 H 5.619856 5.707833 3.426486 5.375246 7.004546 42 H 4.966314 2.862693 3.708385 6.236793 5.562458 43 H 4.949855 5.359195 7.150849 5.830840 3.498378 44 H 6.419634 4.447750 4.797359 7.182837 6.978976 45 H 6.339491 6.861235 8.568456 6.881867 4.849369 46 H 4.542861 5.128338 6.104222 4.615535 3.705917 47 H 8.284972 8.708855 10.371843 8.626579 6.868453 48 H 7.024472 7.442780 8.469449 6.967840 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750250 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432150 4.094506 6.831729 4.141338 4.714051 22 C 6.644799 7.241501 1.373309 8.007148 8.521345 23 C 2.370476 2.387822 8.611751 1.388766 1.387875 24 C 7.876810 7.707782 1.467784 9.228706 9.083717 25 C 4.595899 4.086207 7.275276 5.192035 4.733802 26 C 9.103082 9.074949 2.508354 10.470046 10.447738 27 C 8.047282 7.457063 2.478027 9.345294 8.832445 28 C 10.288497 10.054780 3.777563 11.645439 11.437860 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408462 9.852926 4.267242 11.726629 11.228110 31 C 11.747806 11.061664 5.696008 13.049145 12.424062 32 H 2.755004 3.850918 4.315681 3.987154 4.823609 33 H 4.123103 4.469312 3.602986 5.447137 5.719567 34 H 2.910734 4.164713 4.700090 4.191950 5.160256 35 H 4.557907 3.809601 4.073066 5.580089 4.970295 36 H 3.372672 2.980545 5.339612 4.158643 3.833329 37 H 4.559707 4.612160 4.325560 5.527755 5.568758 38 H 3.982588 2.870653 4.855545 5.030649 4.182783 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338930 4.593262 7.099240 3.973359 5.092392 43 H 7.563112 8.277382 2.219313 8.917079 9.545818 44 H 5.476804 4.611400 7.992601 5.951922 5.145316 45 H 9.243333 9.483316 2.740966 10.615390 10.832420 46 H 7.267104 6.483122 2.664670 8.519199 7.846963 47 H 11.230652 11.092504 4.655797 12.597276 12.474847 48 H 9.689688 8.684220 4.627762 10.909229 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847468 0.000000 23 C 4.711836 8.831847 0.000000 24 C 7.848481 2.536774 9.743060 0.000000 25 C 2.089060 7.647809 5.229295 7.992537 0.000000 26 C 8.946659 3.031408 11.056979 1.403410 9.163880 27 C 7.966029 3.767666 9.666355 1.403456 7.754458 28 C 9.991007 4.412898 12.145598 2.424965 9.995976 29 C 9.120044 4.950963 10.888658 2.425607 8.716478 30 C 10.072123 5.213360 12.072661 2.799706 9.795298 31 C 11.306120 6.618453 13.332003 4.228498 10.879367 32 H 4.796135 4.234464 4.852518 5.688891 5.923529 33 H 3.248882 3.772370 6.102532 4.616779 3.889310 34 H 2.646589 4.486117 5.144086 5.965849 4.132300 35 H 6.302709 4.869320 5.724870 4.861533 6.450926 36 H 5.962123 5.803429 4.326561 6.374329 6.414028 37 H 6.875396 4.699030 5.950032 5.372828 7.496385 38 H 3.673160 5.579500 5.078932 5.530383 3.132641 39 H 4.561125 7.205003 3.375561 7.307939 4.113691 40 H 4.628848 8.526012 2.163879 9.961491 5.923748 41 H 5.526702 9.388176 2.146381 9.745326 5.212958 42 H 1.080777 6.913439 4.802094 8.234438 3.148975 43 H 7.577616 1.081162 9.804312 2.946046 8.441349 44 H 3.134277 8.478477 5.777507 8.573158 1.081169 45 H 9.129495 2.740616 11.320883 2.164256 9.571406 46 H 7.305548 4.027156 8.744232 2.147713 6.984435 47 H 10.875653 5.078808 13.146366 3.409895 10.940054 48 H 9.419734 5.892397 11.023350 3.410798 8.786305 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811001 6.132632 8.076689 7.510984 8.385687 33 H 5.720968 4.889232 6.811757 6.127468 6.989168 34 H 7.010696 6.408466 8.228687 7.720487 8.544522 35 H 6.183996 4.658804 7.121718 5.839219 6.976740 36 H 7.659755 6.338575 8.713628 7.572270 8.678392 37 H 6.511609 5.577225 7.608537 6.821593 7.746691 38 H 6.870202 5.151959 7.714873 6.226474 7.437768 39 H 8.702319 6.877809 9.572991 7.942249 9.238208 40 H 11.146299 10.185174 12.371083 11.508810 12.540429 41 H 11.132320 9.362307 12.046863 10.424758 11.728062 42 H 9.267858 8.513049 10.394461 9.725274 10.605096 43 H 2.929410 4.310479 4.261209 5.311825 5.293569 44 H 9.747113 8.184630 10.470826 9.027861 10.143975 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303178 3.305286 0.000000 34 H 9.906916 2.580053 1.778741 0.000000 35 H 8.216297 3.061735 4.281747 4.724169 0.000000 36 H 9.953350 2.502550 4.741059 4.523084 1.775829 37 H 9.053022 2.485090 4.904460 4.855808 1.774381 38 H 8.601983 4.033102 2.562091 3.473270 3.482401 39 H 10.377896 4.302688 4.507414 4.623821 3.485579 40 H 13.889905 4.520851 6.126348 4.664965 6.461768 41 H 12.858347 5.800977 6.571342 6.164231 5.526221 42 H 11.887106 4.723770 3.643595 2.545260 6.708989 43 H 6.627852 5.173381 4.588802 5.251764 5.931970 44 H 11.133466 6.856813 4.778917 5.183879 7.047010 45 H 4.583455 6.843949 5.938059 7.036765 6.643083 46 H 4.598775 5.559540 4.387217 5.894407 3.816355 47 H 2.672886 8.958311 7.709195 9.076252 8.137547 48 H 2.673324 8.039365 6.611493 8.245460 6.065129 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978956 4.819330 0.000000 39 H 3.120400 4.662392 2.400289 0.000000 40 H 4.973888 6.189582 6.007234 4.954067 0.000000 41 H 4.497761 6.267661 4.736809 2.502194 4.302630 42 H 6.196092 7.014370 4.497944 5.229195 4.223836 43 H 6.849706 5.676361 6.556616 8.259968 9.370421 44 H 7.089799 8.242463 3.651743 4.471466 6.714668 45 H 7.968662 6.712063 7.407855 9.222109 11.204166 46 H 5.511435 4.978084 4.227698 5.849168 9.409806 47 H 9.698684 8.516856 8.751691 10.635855 13.286632 48 H 7.819821 7.242058 6.308671 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994516 0.000000 43 H 10.431052 7.577723 0.000000 44 H 5.418935 4.165960 9.274571 0.000000 45 H 11.589061 9.329922 2.284359 10.236974 0.000000 46 H 8.332399 7.915465 4.775628 7.386189 4.298246 47 H 13.104337 11.234493 4.719088 11.424004 2.460389 48 H 10.350176 10.114497 6.331464 8.976946 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8222627648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7679754694 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000002 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1524. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2419 763. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001203 -0.000002041 -0.000001271 2 9 0.000000687 -0.000000967 0.000000743 3 9 -0.000000654 0.000000893 0.000002127 4 8 -0.000000247 0.000000865 0.000000478 5 7 0.000000076 -0.000000580 0.000001737 6 7 0.000000209 -0.000000425 -0.000001295 7 7 0.000000454 0.000000726 0.000002907 8 7 0.000000752 0.000000255 0.000003931 9 7 -0.000000676 0.000000806 -0.000002687 10 6 -0.000000234 0.000000138 0.000000497 11 6 0.000000161 -0.000000269 -0.000000643 12 6 0.000000410 -0.000000528 0.000000961 13 6 -0.000000314 0.000000248 0.000000960 14 6 -0.000000409 0.000000510 -0.000001027 15 6 0.000000134 0.000000059 -0.000000729 16 6 0.000000252 -0.000000201 0.000001019 17 6 -0.000000609 0.000001018 0.000001260 18 6 0.000000501 -0.000000910 -0.000001448 19 6 0.000000029 -0.000000040 0.000001458 20 6 -0.000000830 0.000001260 0.000001586 21 6 0.000000574 -0.000000951 0.000002437 22 6 0.000000720 -0.000000918 -0.000001506 23 6 -0.000000337 0.000000704 0.000001864 24 6 0.000000183 -0.000000400 -0.000001820 25 6 -0.000000756 -0.000000550 0.000002327 26 6 0.000000526 -0.000000717 -0.000002301 27 6 -0.000000272 0.000000360 -0.000001507 28 6 0.000000230 -0.000000464 -0.000002658 29 6 -0.000000429 0.000000756 -0.000001729 30 6 -0.000000256 0.000000233 -0.000002227 31 6 -0.000000499 0.000000587 -0.000002510 32 1 0.000000352 -0.000000609 -0.000000491 33 1 0.000000467 -0.000000656 0.000000733 34 1 0.000000782 -0.000001116 0.000000883 35 1 -0.000000638 0.000000930 -0.000001136 36 1 -0.000000524 0.000000765 -0.000000800 37 1 -0.000000258 0.000000298 -0.000001800 38 1 -0.000000445 0.000000658 0.000001109 39 1 -0.000001006 0.000001427 0.000001083 40 1 0.000000350 -0.000000453 0.000001597 41 1 -0.000001189 0.000001832 0.000001828 42 1 0.000000866 -0.000001217 0.000002529 43 1 0.000001178 -0.000001859 -0.000001864 44 1 -0.000000374 0.000000739 0.000003572 45 1 0.000000866 -0.000001378 -0.000002507 46 1 -0.000000553 0.000000744 -0.000001189 47 1 0.000000455 -0.000000835 -0.000002914 48 1 -0.000000909 0.000001271 -0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003931 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000569 RMS 0.000000095 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= 2.46D-10 DEPred=-2.32D-11 R=-1.06D+01 Trust test=-1.06D+01 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.34276046D-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= 2.00982435D-03 Quartic linear search produced a step of -0.96919. Iteration 1 RMS(Cart)= 0.00005179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000331 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.428808D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641692 2.626082 2 9 0 -3.561117 -1.002407 1.756595 3 9 0 -6.955643 -0.902775 -1.472392 4 8 0 -0.769949 0.268948 -1.209476 5 7 0 -2.130631 1.985611 0.760065 6 7 0 1.554266 -1.071641 0.258290 7 7 0 -1.849565 2.695013 -0.354482 8 7 0 -3.718498 3.485797 0.630255 9 7 0 8.607275 0.942432 -1.740280 10 6 0 -1.496286 -0.218682 -0.105496 11 6 0 -0.874462 -1.586273 0.302058 12 6 0 -1.374074 0.792766 1.062291 13 6 0 -2.971536 -0.418625 -0.465978 14 6 0 -0.802684 -2.538968 -0.892589 15 6 0 0.487238 -1.411432 0.912917 16 6 0 -3.933906 -0.794989 0.471490 17 6 0 -3.418626 -0.215444 -1.772596 18 6 0 2.653130 -0.967856 1.079333 19 6 0 -5.274815 -0.964061 0.165421 20 6 0 -4.753949 -0.374378 -2.131866 21 6 0 -3.251897 2.459110 1.323195 22 6 0 2.408399 -1.239943 2.402984 23 6 0 -5.662014 -0.746235 -1.150368 24 6 0 3.939747 -0.572672 0.493812 25 6 0 -2.830413 3.583198 -0.386468 26 6 0 5.137032 -0.648933 1.221997 27 6 0 3.977530 -0.103029 -0.828193 28 6 0 6.339027 -0.258881 0.653312 29 6 0 5.174322 0.288199 -1.408369 30 6 0 6.362766 0.213446 -0.667800 31 6 0 7.599862 0.615086 -1.259180 32 1 0 -1.534426 -2.011538 1.065272 33 1 0 -0.322366 1.061082 1.186862 34 1 0 -1.753698 0.384211 1.997450 35 1 0 -0.131605 -2.137469 -1.653268 36 1 0 -1.793621 -2.675202 -1.333710 37 1 0 -0.427002 -3.514973 -0.574541 38 1 0 -0.980846 1.219555 -1.284090 39 1 0 -2.686643 0.069160 -2.520300 40 1 0 -5.989032 -1.252774 0.927817 41 1 0 -5.091576 -0.214716 -3.150128 42 1 0 -3.676779 2.036313 2.222527 43 1 0 3.091391 -1.215924 3.240752 44 1 0 -2.896507 4.326355 -1.168949 45 1 0 5.135865 -1.027456 2.239227 46 1 0 3.050986 -0.047819 -1.389617 47 1 0 7.261749 -0.322114 1.221074 48 1 0 5.196950 0.653443 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766259 4.686053 0.000000 4 O 4.549437 4.266677 6.301179 0.000000 5 N 4.998485 3.459423 6.050403 2.945756 0.000000 6 N 2.562240 5.330745 8.685754 3.058347 4.814253 7 N 5.872935 4.588787 6.345536 2.789692 1.350727 8 N 7.093345 4.630052 5.844638 4.735680 2.188316 9 N 9.346141 12.809383 15.674213 9.416352 11.074411 10 C 3.816977 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371546 2.395308 3.813933 12 C 3.594265 2.913394 6.360298 2.408376 1.444506 13 C 4.996786 2.372391 4.137678 2.423330 2.826774 14 C 3.952543 4.121668 6.393137 2.825930 4.996651 15 C 1.749683 4.155511 7.832299 2.984752 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231265 3.618674 3.615665 2.750859 3.594154 18 C 2.537152 6.251139 9.942035 4.299512 5.631099 19 C 6.550698 2.338817 2.347631 4.868723 4.352017 20 C 7.391093 4.115507 2.358297 4.139677 4.562303 21 C 5.881768 3.502221 5.730210 4.167889 1.341102 22 C 1.712962 6.009106 10.139896 5.042669 5.805701 23 C 7.502194 3.595806 1.342267 4.996637 4.856274 24 C 3.976360 7.618546 11.076301 5.078460 6.592814 25 C 7.018068 5.114139 6.190371 3.988371 2.087227 26 C 4.704354 8.721727 12.391810 6.453448 7.744232 27 C 4.966226 8.020050 10.981295 4.777269 6.647903 28 C 6.078594 9.989140 13.478927 7.367912 8.762663 29 C 6.285154 9.380328 12.188460 5.947629 7.806770 30 C 6.760329 10.287830 13.389299 7.153469 8.793018 31 C 8.185124 11.673843 14.635986 8.377113 10.031859 32 H 2.798067 2.367224 6.087585 3.310515 4.052876 33 H 3.247156 3.882279 7.411392 2.563249 2.075267 34 H 3.287740 2.290738 6.384071 3.356400 2.058563 35 H 4.398913 4.967603 6.937195 2.528888 5.178809 36 H 4.822865 3.933481 5.459598 3.119512 5.120610 37 H 3.893320 4.644335 7.088925 3.852117 5.911002 38 H 5.147870 4.565159 6.343338 0.976575 2.467269 39 H 6.424904 4.494973 4.501902 2.330642 3.839626 40 H 6.968563 2.577659 2.611100 5.841445 5.040092 41 H 8.343924 5.199874 2.600570 4.761987 5.375709 42 H 5.775800 3.076409 5.748183 4.832378 2.128835 43 H 2.450050 6.819397 11.102012 6.076127 6.608566 44 H 7.960963 6.115244 6.626648 4.581096 3.128377 45 H 4.437415 8.710399 12.648962 6.960809 8.004278 46 H 4.891115 7.384429 10.043426 3.838273 5.967003 47 H 6.783149 10.857440 14.481925 8.412199 9.682713 48 H 7.108832 9.847563 12.289208 6.102605 8.102201 6 7 8 9 10 6 N 0.000000 7 N 5.113632 0.000000 8 N 6.979300 2.255649 0.000000 9 N 7.602349 10.692871 12.806749 0.000000 10 C 3.188377 2.945576 4.382090 10.300615 0.000000 11 C 2.483039 4.439739 5.824272 10.023414 1.556622 12 C 3.563369 2.419066 3.596581 10.368420 1.549739 13 C 4.629673 3.311494 4.123613 11.727966 1.531759 14 C 3.005459 5.364707 6.864315 10.069064 2.546435 15 C 1.297128 4.891814 6.461498 8.860876 2.528673 16 C 5.499274 4.148110 4.289141 12.852695 2.570414 17 C 5.439413 3.597744 4.422985 12.081557 2.544528 18 C 1.375640 5.978855 7.786805 6.859392 4.379811 19 C 6.830560 5.038994 4.737027 14.141388 3.860863 20 C 6.781784 4.584289 4.858232 13.431666 3.839633 21 C 6.058005 2.199269 1.323619 12.342008 3.506265 22 C 2.314645 6.420105 7.938138 7.768878 4.752053 23 C 7.359680 5.197152 4.985776 14.380967 4.327049 24 C 2.448461 6.701754 8.668247 5.391895 5.480414 25 C 6.427180 1.323615 1.353480 11.816394 4.038951 26 C 3.734117 7.904417 9.791147 4.832196 6.778515 27 C 2.826811 6.481395 8.616007 4.833160 5.522529 28 C 4.869350 8.763229 10.732053 3.509613 7.872074 29 C 4.210905 7.499229 9.667619 3.510464 6.815528 30 C 5.062684 8.584797 10.678254 2.592191 7.890984 31 C 6.457321 9.717832 11.828618 1.163398 9.206849 32 H 3.327858 4.926117 5.931281 10.929371 2.141608 33 H 2.988728 2.716213 4.209842 9.397911 2.164734 34 H 4.010836 3.298573 3.917843 11.028691 2.202753 35 H 2.762644 5.290663 7.049921 9.266142 2.817747 36 H 4.039086 5.459051 6.746867 11.019583 2.762501 37 H 3.254059 6.374640 7.829192 10.141281 3.496985 38 H 3.749041 1.948287 4.036744 9.602968 1.929582 39 H 5.196854 3.505221 4.760685 11.354454 2.707597 40 H 7.575118 5.862124 5.262881 14.999662 4.724600 41 H 7.517902 5.176176 5.465385 13.819739 4.711253 42 H 6.393859 3.227006 2.153618 12.953702 3.906308 43 H 3.358371 7.254942 8.677296 7.739132 5.765297 44 H 7.140360 2.102550 2.149265 12.004764 4.873285 45 H 4.093155 8.329487 10.067671 5.636277 7.080768 46 H 2.450302 5.710520 7.898875 5.654725 4.728197 47 H 5.836446 9.726329 11.636798 3.489862 8.858536 48 H 4.844877 7.624292 9.842438 3.491386 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062968 0.000000 15 C 1.502646 2.888820 3.853588 2.488994 0.000000 16 C 3.164654 3.069650 1.395225 3.834935 4.485685 17 C 3.557545 3.637755 1.395858 3.607815 4.888572 18 C 3.664765 4.395276 5.858883 4.277794 2.217102 19 C 4.446226 4.371110 2.449747 4.857950 5.827534 20 C 4.737414 4.794624 2.440110 4.672660 6.149490 21 C 4.802087 2.524083 3.400162 5.990754 5.397273 22 C 3.912928 4.498495 6.152171 4.781142 2.437327 23 C 5.073052 5.064663 2.795422 5.185887 6.520194 24 C 4.923491 5.515821 6.979310 5.317808 3.577567 25 C 5.569851 3.465016 4.005099 6.469062 6.135270 26 C 6.153288 6.670719 8.285601 6.582092 4.722024 27 C 5.198010 5.745958 6.965653 5.365481 4.114063 28 C 7.343009 7.795201 9.378962 7.654584 5.969858 29 C 6.559496 7.017139 8.230596 6.632006 5.499624 30 C 7.520445 7.949058 9.357855 7.679192 6.297676 31 C 8.893684 9.271047 10.651393 8.982495 7.708060 32 H 1.094942 2.808886 2.635789 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185115 2.616071 34 H 2.744125 1.088832 2.862893 4.219210 3.069583 35 H 2.163088 4.183810 3.525520 1.090954 2.737773 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704549 4.009215 1.093104 2.733725 38 H 3.224881 2.417081 2.704771 3.783056 3.728834 39 H 3.740342 3.883478 2.130571 3.605700 4.904350 40 H 5.163489 5.049768 3.426916 5.645031 6.478230 41 H 5.619858 5.707830 3.426486 5.375242 7.004544 42 H 4.966318 2.862692 3.708389 6.236791 5.562469 43 H 4.949856 5.359189 7.150848 5.830847 3.498379 44 H 6.419634 4.447750 4.797356 7.182836 6.978975 45 H 6.339475 6.861319 8.568475 6.881810 4.849358 46 H 4.542879 5.128312 6.104210 4.615586 3.705928 47 H 8.284963 8.708938 10.371865 8.626534 6.868447 48 H 7.024485 7.442781 8.469445 6.967871 6.133617 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617280 6.750248 0.000000 19 C 1.385750 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094989 2.428283 0.000000 21 C 3.432156 4.094503 6.831758 4.141344 4.714049 22 C 6.644808 7.241497 1.373309 8.007157 8.521343 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876822 7.707780 1.467783 9.228715 9.083714 25 C 4.595901 4.086199 7.275295 5.192037 4.733794 26 C 9.103104 9.074953 2.508352 10.470063 10.447741 27 C 8.047285 7.457054 2.478026 9.345295 8.832435 28 C 10.288519 10.054785 3.777562 11.645456 11.437862 29 C 9.363064 8.615397 3.758024 10.640932 9.976624 30 C 10.408476 9.852926 4.267241 11.726640 11.228107 31 C 11.747822 11.061666 5.696007 13.049157 12.424060 32 H 2.755008 3.850929 4.315680 3.987161 4.823620 33 H 4.123103 4.469311 3.603017 5.447137 5.719566 34 H 2.910733 4.164711 4.700124 4.191948 5.160253 35 H 4.557887 3.809583 4.073065 5.580065 4.970272 36 H 3.372650 2.980549 5.339607 4.158620 3.833326 37 H 4.559700 4.612161 4.325543 5.527747 5.568758 38 H 3.982588 2.870649 4.855546 5.030649 4.182780 39 H 3.354582 1.084370 6.522725 3.870307 2.149735 40 H 2.154378 3.869789 8.648185 1.083839 3.414480 41 H 3.846172 2.167109 8.856412 3.404110 1.084593 42 H 3.338939 4.593262 7.099273 3.973367 5.092392 43 H 7.563120 8.277375 2.219312 8.917090 9.545815 44 H 5.476806 4.611392 7.992616 5.951923 5.145308 45 H 9.243359 9.483322 2.740963 10.615411 10.832423 46 H 7.267096 6.483104 2.664671 8.519190 7.846947 47 H 11.230679 11.092513 4.655796 12.597299 12.474852 48 H 9.689688 8.684210 4.627762 10.909227 10.008285 21 22 23 24 25 21 C 0.000000 22 C 6.847472 0.000000 23 C 4.711837 8.831852 0.000000 24 C 7.848524 2.536773 9.743062 0.000000 25 C 2.089060 7.647802 5.229292 7.992573 0.000000 26 C 8.946748 3.031412 11.056987 1.403410 9.163966 27 C 7.966030 3.767658 9.666349 1.403456 7.754449 28 C 9.991099 4.412899 12.145607 2.424964 9.996067 29 C 9.120059 4.950955 10.888654 2.425606 8.716483 30 C 10.072180 5.213355 12.072663 2.799705 9.795352 31 C 11.306182 6.618449 13.332006 4.228497 10.879428 32 H 4.796136 4.234465 4.852528 5.688890 5.923529 33 H 3.248880 3.772365 6.102531 4.616825 3.889311 34 H 2.646588 4.486132 5.144083 5.965893 4.132300 35 H 6.302705 4.869328 5.724845 4.861528 6.450920 36 H 5.962120 5.803432 4.326545 6.374322 6.414030 37 H 6.875398 4.699033 5.950027 5.372803 7.496384 38 H 3.673160 5.579482 5.078931 5.530394 3.132639 39 H 4.561121 7.204993 3.375561 7.307932 4.113681 40 H 4.628856 8.526026 2.163880 9.961503 5.923752 41 H 5.526698 9.388171 2.146381 9.745319 5.212948 42 H 1.080777 6.913451 4.802098 8.234484 3.148975 43 H 7.577612 1.081162 9.804317 2.946042 8.441331 44 H 3.134276 8.478466 5.777503 8.573191 1.081169 45 H 9.129612 2.740628 11.320893 2.164255 9.571520 46 H 7.305503 4.027145 8.744220 2.147714 6.984372 47 H 10.875771 5.078812 13.146378 3.409895 10.940173 48 H 9.419720 5.892387 11.023341 3.410798 8.786279 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810991 6.132639 8.076681 7.510991 8.385686 33 H 5.721049 4.889243 6.811838 6.127491 6.989224 34 H 7.010769 6.408482 8.228760 7.720511 8.544572 35 H 6.183965 4.658829 7.121692 5.839238 6.976734 36 H 7.659723 6.338596 8.713600 7.572288 8.678386 37 H 6.511544 5.577240 7.608477 6.821599 7.746662 38 H 6.870237 5.151948 7.714911 6.226473 7.437790 39 H 8.702318 6.877796 9.572991 7.942238 9.238203 40 H 11.146320 10.185177 12.371104 11.508815 12.540443 41 H 11.132315 9.362293 12.046859 10.424745 11.728054 42 H 9.267948 8.513056 10.394553 9.725292 10.605154 43 H 2.929419 4.310463 4.261212 5.311809 5.293560 44 H 9.747197 8.184615 10.470917 9.027862 10.144028 45 H 1.085374 3.406666 2.133878 3.877807 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303236 3.305278 0.000000 34 H 9.906969 2.580048 1.778741 0.000000 35 H 8.216292 3.061735 4.281759 4.724172 0.000000 36 H 9.953344 2.502548 4.741065 4.523078 1.775829 37 H 9.052992 2.485093 4.904464 4.855810 1.774381 38 H 8.602009 4.033102 2.562092 3.473270 3.482401 39 H 10.377892 4.302700 4.507413 4.623819 3.485566 40 H 13.889920 4.520855 6.126348 4.664963 6.461743 41 H 12.858338 5.800990 6.571341 6.164228 5.526199 42 H 11.887169 4.723771 3.643592 2.545258 6.708986 43 H 6.627843 5.173384 4.588786 5.251773 5.931980 44 H 11.133526 6.856813 4.778918 5.183878 7.047004 45 H 4.583456 6.843930 5.938160 7.036856 6.643033 46 H 4.598775 5.559557 4.387187 5.894393 3.816417 47 H 2.672886 8.958299 7.709293 9.076340 8.137508 48 H 2.673323 8.039378 6.611496 8.245468 6.065167 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978970 4.819331 0.000000 39 H 3.120418 4.662398 2.400285 0.000000 40 H 4.973860 6.189571 6.007234 4.954068 0.000000 41 H 4.497763 6.267662 4.736806 2.502193 4.302630 42 H 6.196086 7.014372 4.497945 5.229193 4.223846 43 H 6.849711 5.676370 6.556590 8.259954 9.370437 44 H 7.089803 8.242462 3.651742 4.471454 6.714672 45 H 7.968609 6.711969 7.407900 9.222109 11.204191 46 H 5.511486 4.978143 4.227652 5.849146 9.409800 47 H 9.698642 8.516776 8.751741 10.635858 13.286659 48 H 7.819857 7.242089 6.308655 7.905729 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431046 7.577728 0.000000 44 H 5.418923 4.165960 9.274548 0.000000 45 H 11.589058 9.330041 2.284393 10.237087 0.000000 46 H 8.332381 7.915429 4.775608 7.386119 4.298246 47 H 13.104334 11.234611 4.719098 11.424125 2.460391 48 H 10.350160 10.114490 6.331444 8.976913 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215606918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672733584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 0.000002 -0.000002 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000001 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2929. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1408 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001118 -0.000001882 -0.000001191 2 9 0.000000638 -0.000000945 0.000000659 3 9 -0.000000562 0.000000909 0.000002170 4 8 -0.000000427 0.000000811 0.000000411 5 7 0.000000357 -0.000000647 0.000001993 6 7 0.000000130 -0.000000031 -0.000001255 7 7 0.000000256 0.000000455 0.000002424 8 7 0.000000653 -0.000000125 0.000003585 9 7 -0.000000463 0.000000889 -0.000002801 10 6 0.000000022 0.000000086 0.000000352 11 6 -0.000000015 -0.000000119 -0.000000491 12 6 0.000000345 -0.000000433 0.000000991 13 6 -0.000000315 0.000000197 0.000001031 14 6 -0.000000331 0.000000447 -0.000001107 15 6 0.000000302 -0.000000410 -0.000000890 16 6 0.000000166 -0.000000202 0.000001129 17 6 -0.000000702 0.000001009 0.000001194 18 6 0.000000319 -0.000000814 -0.000001488 19 6 0.000000253 -0.000000024 0.000001631 20 6 -0.000000738 0.000001267 0.000001621 21 6 0.000000374 -0.000000720 0.000002535 22 6 0.000000895 -0.000001200 -0.000001487 23 6 -0.000000569 0.000000708 0.000001643 24 6 0.000000252 -0.000000432 -0.000001760 25 6 -0.000000651 0.000000012 0.000002853 26 6 0.000000571 -0.000000636 -0.000002196 27 6 -0.000000297 0.000000300 -0.000001737 28 6 0.000000325 -0.000000387 -0.000002748 29 6 -0.000000200 0.000000726 -0.000001624 30 6 -0.000000024 0.000000324 -0.000002404 31 6 -0.000001130 0.000000372 -0.000002174 32 1 0.000000340 -0.000000582 -0.000000582 33 1 0.000000479 -0.000000657 0.000000739 34 1 0.000000816 -0.000001147 0.000000895 35 1 -0.000000620 0.000000928 -0.000001127 36 1 -0.000000520 0.000000797 -0.000000770 37 1 -0.000000274 0.000000333 -0.000001757 38 1 -0.000000405 0.000000635 0.000001149 39 1 -0.000000951 0.000001417 0.000001109 40 1 0.000000305 -0.000000453 0.000001574 41 1 -0.000001219 0.000001825 0.000001828 42 1 0.000000903 -0.000001205 0.000002534 43 1 0.000001192 -0.000001893 -0.000001869 44 1 -0.000000308 0.000000673 0.000003541 45 1 0.000000812 -0.000001307 -0.000002521 46 1 -0.000000566 0.000000702 -0.000001134 47 1 0.000000398 -0.000000798 -0.000002943 48 1 -0.000000935 0.000001229 -0.000001535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000578 RMS 0.000000077 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= -2.25D-10 DEPred=-2.43D-12 R= 9.25D+01 Trust test= 9.25D+01 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.21885228D-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: 0.28756 0.71244 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003431 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66184 0.00000 -0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 -0.00000 0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02352 -0.00000 -0.00001 -0.00000 -0.00001 0.02351 D103 0.00820 -0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00001 0.00000 -0.00001 -3.12033 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 0.00000 -3.13950 D111 3.12439 0.00000 0.00001 -0.00000 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 -0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14011 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 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=-5.249434D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641752 2.626064 2 9 0 -3.561106 -1.002408 1.756597 3 9 0 -6.955651 -0.902767 -1.472370 4 8 0 -0.769954 0.268952 -1.209485 5 7 0 -2.130620 1.985612 0.760067 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849554 2.695018 -0.354478 8 7 0 -3.718484 3.485800 0.630263 9 7 0 8.607271 0.942447 -1.740270 10 6 0 -1.496286 -0.218680 -0.105503 11 6 0 -0.874464 -1.586274 0.302043 12 6 0 -1.374064 0.792764 1.062286 13 6 0 -2.971539 -0.418620 -0.465978 14 6 0 -0.802685 -2.538962 -0.892610 15 6 0 0.487236 -1.411442 0.912906 16 6 0 -3.933903 -0.794986 0.471495 17 6 0 -3.418636 -0.215436 -1.772592 18 6 0 2.653128 -0.967868 1.079331 19 6 0 -5.274814 -0.964056 0.165434 20 6 0 -4.753961 -0.374369 -2.131855 21 6 0 -3.251885 2.459110 1.323199 22 6 0 2.408396 -1.239983 2.402976 23 6 0 -5.662020 -0.746228 -1.150353 24 6 0 3.939745 -0.572674 0.493815 25 6 0 -2.830406 3.583198 -0.386466 26 6 0 5.137020 -0.648872 1.222023 27 6 0 3.977537 -0.103085 -0.828209 28 6 0 6.339015 -0.258816 0.653338 29 6 0 5.174328 0.288147 -1.408383 30 6 0 6.362763 0.213454 -0.667793 31 6 0 7.599858 0.615098 -1.259170 32 1 0 -1.534431 -2.011542 1.065252 33 1 0 -0.322355 1.061076 1.186853 34 1 0 -1.753685 0.384207 1.997446 35 1 0 -0.131600 -2.137462 -1.653282 36 1 0 -1.793620 -2.675187 -1.333737 37 1 0 -0.427012 -3.514971 -0.574565 38 1 0 -0.980846 1.219561 -1.284093 39 1 0 -2.686657 0.069169 -2.520300 40 1 0 -5.989026 -1.252772 0.927833 41 1 0 -5.091594 -0.214705 -3.150115 42 1 0 -3.676765 2.036312 2.222531 43 1 0 3.091389 -1.215989 3.240745 44 1 0 -2.896500 4.326356 -1.168945 45 1 0 5.135848 -1.027346 2.239270 46 1 0 3.051000 -0.047921 -1.389649 47 1 0 7.261729 -0.322001 1.221118 48 1 0 5.196963 0.653349 -2.430191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549458 4.266677 6.301182 0.000000 5 N 4.998516 3.459426 6.050408 2.945754 0.000000 6 N 2.562240 5.330734 8.685754 3.058351 4.814239 7 N 5.872967 4.588791 6.345547 2.789690 1.350728 8 N 7.093376 4.630055 5.844642 4.735675 2.188316 9 N 9.346144 12.809369 15.674219 9.416351 11.074393 10 C 3.816993 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371543 2.395309 3.813933 12 C 3.594294 2.913394 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952531 4.121672 6.393141 2.825927 4.996651 15 C 1.749683 4.155502 7.832296 2.984760 4.291445 16 C 5.232140 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618673 3.615665 2.750862 3.594157 18 C 2.537153 6.251127 9.942035 4.299522 5.631093 19 C 6.550694 2.338817 2.347631 4.868725 4.352022 20 C 7.391096 4.115507 2.358297 4.139679 4.562307 21 C 5.881798 3.502222 5.730210 4.167885 1.341102 22 C 1.712961 6.009094 10.139892 5.042685 5.805711 23 C 7.502193 3.595806 1.342267 4.996639 4.856279 24 C 3.976361 7.618534 11.076303 5.078467 6.592802 25 C 7.018101 5.114139 6.190372 3.988364 2.087228 26 C 4.704354 8.721706 12.391808 6.453446 7.744191 27 C 4.966229 8.020046 10.981304 4.777284 6.647920 28 C 6.078595 9.989120 13.478927 7.367909 8.762623 29 C 6.285157 9.380322 12.188469 5.947640 7.806781 30 C 6.760331 10.287817 13.389304 7.153472 8.793001 31 C 8.185126 11.673830 14.635990 8.377113 10.031840 32 H 2.798065 2.367219 6.087573 3.310515 4.052878 33 H 3.247195 3.882279 7.411394 2.563248 2.075267 34 H 3.287763 2.290738 6.384072 3.356400 2.058564 35 H 4.398900 4.967609 6.937210 2.528890 5.178810 36 H 4.822857 3.933492 5.459602 3.119501 5.120608 37 H 3.893298 4.644334 7.088921 3.852117 5.911001 38 H 5.147895 4.565159 6.343345 0.976575 2.467266 39 H 6.424917 4.494973 4.501902 2.330644 3.839627 40 H 6.968555 2.577659 2.611100 5.841446 5.040097 41 H 8.343929 5.199874 2.600570 4.761990 5.375713 42 H 5.775827 3.076409 5.748180 4.832375 2.128835 43 H 2.450049 6.819385 11.102008 6.076147 6.608584 44 H 7.960996 6.115245 6.626651 4.581088 3.128377 45 H 4.437414 8.710373 12.648958 6.960804 8.004218 46 H 4.891119 7.384433 10.043439 3.838301 5.967052 47 H 6.783149 10.857415 14.481922 8.412192 9.682657 48 H 7.108836 9.847563 12.289221 6.102620 8.102230 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692853 12.806729 0.000000 10 C 3.188373 2.945577 4.382087 10.300609 0.000000 11 C 2.483039 4.439739 5.824270 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368403 1.549739 13 C 4.629672 3.311499 4.123611 11.727965 1.531760 14 C 3.005464 5.364706 6.864313 10.069062 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148116 4.289143 12.852689 2.570415 17 C 5.439418 3.597751 4.422983 12.081563 2.544528 18 C 1.375641 5.978853 7.786801 6.859393 4.379812 19 C 6.830556 5.039002 4.737030 14.141384 3.860864 20 C 6.781788 4.584298 4.858232 13.431674 3.839634 21 C 6.057991 2.199269 1.323619 12.341989 3.506263 22 C 2.314644 6.420119 7.938149 7.768882 4.752060 23 C 7.359680 5.197162 4.985779 14.380970 4.327050 24 C 2.448461 6.701745 8.668235 5.391895 5.480413 25 C 6.427168 1.323615 1.353480 11.816379 4.038946 26 C 3.734122 7.904376 9.791100 4.832196 6.778506 27 C 2.826803 6.481418 8.616030 4.833160 5.522536 28 C 4.869353 8.763189 10.732007 3.509612 7.872064 29 C 4.210899 7.499244 9.667636 3.510463 6.815531 30 C 5.062682 8.584781 10.678237 2.592191 7.890980 31 C 6.457318 9.717814 11.828599 1.163398 9.206843 32 H 3.327859 4.926119 5.931280 10.929369 2.141607 33 H 2.988710 2.716211 4.209842 9.397890 2.164734 34 H 4.010819 3.298573 3.917845 11.028670 2.202753 35 H 2.762646 5.290664 7.049922 9.266136 2.817750 36 H 4.039089 5.459046 6.746863 11.019577 2.762498 37 H 3.254071 6.374639 7.829189 10.141287 3.496985 38 H 3.749038 1.948284 4.036739 9.602962 1.929582 39 H 5.196862 3.505227 4.760681 11.354465 2.707597 40 H 7.575112 5.862133 5.262887 14.999655 4.724600 41 H 7.517908 5.176187 5.465385 13.819753 4.711254 42 H 6.393844 3.227006 2.153618 12.953682 3.906305 43 H 3.358371 7.254965 8.677316 7.739141 5.765307 44 H 7.140349 2.102550 2.149266 12.004749 4.873280 45 H 4.093166 8.329427 10.067601 5.636276 7.080756 46 H 2.450287 5.710580 7.898933 5.654725 4.728213 47 H 5.836451 9.726272 11.636732 3.489861 8.858523 48 H 4.844868 7.624329 9.842477 3.491385 7.138920 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164651 3.069651 1.395225 3.834939 4.485680 17 C 3.557544 3.637757 1.395858 3.607816 4.888575 18 C 3.664766 4.395270 5.858885 4.277795 2.217103 19 C 4.446223 4.371111 2.449747 4.857955 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149491 21 C 4.802086 2.524083 3.400159 5.990752 5.397271 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073049 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515809 6.979310 5.317810 3.577567 25 C 5.569847 3.465015 4.005095 6.469055 6.135270 26 C 6.153294 6.670686 8.285595 6.582113 4.722029 27 C 5.198003 5.745968 6.965660 5.365461 4.114058 28 C 7.343012 7.795168 9.378956 7.654600 5.969861 29 C 6.559490 7.017143 8.230601 6.631988 5.499620 30 C 7.520443 7.949042 9.357854 7.679192 6.297675 31 C 8.893681 9.271030 10.651392 8.982493 7.708059 32 H 1.094942 2.808890 2.635782 2.155654 2.114348 33 H 2.845378 1.092520 3.455362 4.185111 2.616071 34 H 2.744124 1.088832 2.862893 4.219211 3.069578 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883479 2.130571 3.605700 4.904356 40 H 5.163486 5.049770 3.426916 5.645036 6.478223 41 H 5.619856 5.707832 3.426486 5.375243 7.004546 42 H 4.966317 2.862693 3.708385 6.236792 5.562466 43 H 4.949856 5.359202 7.150852 5.830840 3.498378 44 H 6.419629 4.447749 4.797352 7.182828 6.978975 45 H 6.339487 6.861271 8.568467 6.881848 4.849367 46 H 4.542865 5.128346 6.104224 4.615542 3.705919 47 H 8.284969 8.708895 10.371856 8.626560 6.868452 48 H 7.024474 7.442797 8.469455 6.967839 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750254 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432155 4.094500 6.831751 4.141345 4.714047 22 C 6.644803 7.241503 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876817 7.707787 1.467784 9.228711 9.083721 25 C 4.595900 4.086194 7.275294 5.192037 4.733791 26 C 9.103092 9.074956 2.508354 10.470053 10.447744 27 C 8.047287 7.457067 2.478026 9.345298 8.832448 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363065 8.615409 3.758024 10.640935 9.976636 30 C 10.408471 9.852933 4.267242 11.726637 11.228115 31 C 11.747816 11.061672 5.696008 13.049153 12.424068 32 H 2.755000 3.850920 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.603009 5.447138 5.719568 34 H 2.910734 4.164711 4.700111 4.191949 5.160254 35 H 4.557897 3.809596 4.073062 5.580077 4.970287 36 H 3.372659 2.980544 5.339607 4.158629 3.833324 37 H 4.559698 4.612159 4.325548 5.527744 5.568754 38 H 3.982591 2.870656 4.855552 5.030654 4.182788 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846171 2.167109 8.856421 3.404109 1.084593 42 H 3.338937 4.593257 7.099264 3.973365 5.092388 43 H 7.563115 8.277384 2.219313 8.917083 9.545820 44 H 5.476805 4.611388 7.992617 5.951925 5.145306 45 H 9.243343 9.483323 2.740966 10.615398 10.832425 46 H 7.267106 6.483124 2.664670 8.519200 7.846965 47 H 11.230664 11.092513 4.655797 12.597286 12.474854 48 H 9.689694 8.684225 4.627762 10.909234 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848511 2.536774 9.743064 0.000000 25 C 2.089060 7.647817 5.229292 7.992565 0.000000 26 C 8.946704 3.031410 11.056985 1.403410 9.163925 27 C 7.966049 3.767664 9.666358 1.403456 7.754476 28 C 9.991056 4.412899 12.145605 2.424964 9.996026 29 C 9.120071 4.950961 10.888662 2.425607 8.716504 30 C 10.072163 5.213359 12.072666 2.799705 9.795339 31 C 11.306163 6.618452 13.332009 4.228497 10.879413 32 H 4.796136 4.234465 4.852517 5.688891 5.923525 33 H 3.248882 3.772378 6.102533 4.616810 3.889312 34 H 2.646589 4.486131 5.144084 5.965875 4.132300 35 H 6.302706 4.869320 5.724860 4.861526 6.450917 36 H 5.962118 5.803428 4.326550 6.374322 6.414018 37 H 6.875395 4.699028 5.950024 5.372812 7.496378 38 H 3.673155 5.579498 5.078938 5.530396 3.132632 39 H 4.561117 7.205005 3.375561 7.307945 4.113674 40 H 4.628858 8.526014 2.163879 9.961496 5.923754 41 H 5.526696 9.388177 2.146381 9.745330 5.212945 42 H 1.080777 6.913455 4.802095 8.234469 3.148975 43 H 7.577629 1.081162 9.804315 2.946046 8.441357 44 H 3.134277 8.478483 5.777505 8.573185 1.081169 45 H 9.129546 2.740621 11.320889 2.164256 9.571457 46 H 7.305553 4.027153 8.744233 2.147713 6.984435 47 H 10.875710 5.078810 13.146373 3.409895 10.940114 48 H 9.419752 5.892394 11.023353 3.410798 8.786323 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810998 6.132633 8.076687 7.510985 8.385686 33 H 5.721008 4.889255 6.811799 6.127495 6.989204 34 H 7.010731 6.408485 8.228724 7.720510 8.544553 35 H 6.183982 4.658802 7.121704 5.839215 6.976729 36 H 7.659741 6.338574 8.713614 7.572267 8.678382 37 H 6.511582 5.577217 7.608509 6.821582 7.746670 38 H 6.870221 5.151969 7.714895 6.226488 7.437787 39 H 8.702327 6.877814 9.572999 7.942255 9.238215 40 H 11.146307 10.185178 12.371091 11.508815 12.540436 41 H 11.132324 9.362310 12.046868 10.424762 11.728067 42 H 9.267903 8.513070 10.394509 9.725300 10.605136 43 H 2.929414 4.310475 4.261212 5.311822 5.293568 44 H 9.747157 8.184646 10.470877 9.027886 10.144016 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303215 3.305283 0.000000 34 H 9.906948 2.580053 1.778741 0.000000 35 H 8.216285 3.061734 4.281752 4.724171 0.000000 36 H 9.953339 2.502549 4.741061 4.523081 1.775829 37 H 9.052999 2.485091 4.904463 4.855810 1.774381 38 H 8.602004 4.033101 2.562089 3.473268 3.482402 39 H 10.377904 4.302693 4.507415 4.623820 3.485579 40 H 13.889913 4.520845 6.126349 4.664964 6.461755 41 H 12.858351 5.800979 6.571343 6.164229 5.526215 42 H 11.887149 4.723772 3.643595 2.545261 6.708988 43 H 6.627851 5.173382 4.588807 5.251777 5.931970 44 H 11.133513 6.856809 4.778918 5.183879 7.047000 45 H 4.583455 6.843944 5.938103 7.036805 6.643066 46 H 4.598775 5.559543 4.387227 5.894417 3.816363 47 H 2.672886 8.958307 7.709241 9.076293 8.137529 48 H 2.673323 8.039367 6.611514 8.245478 6.065129 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662396 2.400292 0.000000 40 H 4.973871 6.189568 6.007238 4.954067 0.000000 41 H 4.497758 6.267658 4.736814 2.502194 4.302630 42 H 6.196088 7.014370 4.497941 5.229188 4.223846 43 H 6.849705 5.676359 6.556612 8.259969 9.370425 44 H 7.089789 8.242455 3.651734 4.471447 6.714675 45 H 7.968644 6.712031 7.407875 9.222117 11.204174 46 H 5.511442 4.978088 4.227698 5.849170 9.409807 47 H 9.698666 8.516823 8.751716 10.635864 13.286642 48 H 7.819822 7.242053 6.308681 7.905748 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577739 0.000000 44 H 5.418922 4.165960 9.274576 0.000000 45 H 11.589065 9.329974 2.284371 10.237024 0.000000 46 H 8.332400 7.915472 4.775622 7.386187 4.298246 47 H 13.104342 11.234550 4.719093 11.424064 2.460389 48 H 10.350179 10.114517 6.331460 8.976963 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211837123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7668964366 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000004 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3652 1996. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 4.56D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000719 -0.000000673 -0.000001154 2 9 0.000000659 -0.000000947 0.000000973 3 9 -0.000000510 0.000000925 0.000002169 4 8 -0.000000637 0.000000474 0.000000463 5 7 0.000000481 -0.000000116 0.000002129 6 7 -0.000000077 0.000000126 -0.000001046 7 7 -0.000000825 -0.000000517 0.000001569 8 7 -0.000000450 -0.000000997 0.000002707 9 7 -0.000000613 0.000000851 -0.000002724 10 6 0.000000085 0.000000008 0.000000566 11 6 0.000000143 -0.000000122 -0.000000445 12 6 0.000000523 -0.000000681 0.000001014 13 6 0.000000011 0.000000351 0.000000795 14 6 -0.000000368 0.000000491 -0.000001133 15 6 0.000000444 -0.000001308 -0.000001097 16 6 0.000000132 -0.000000213 0.000001020 17 6 -0.000000675 0.000001055 0.000001202 18 6 0.000000434 -0.000000295 -0.000001488 19 6 -0.000000041 -0.000000032 0.000001423 20 6 -0.000000831 0.000001236 0.000001659 21 6 0.000000815 -0.000000554 0.000002918 22 6 0.000001053 -0.000002085 -0.000001714 23 6 -0.000000397 0.000000722 0.000001745 24 6 0.000000132 -0.000000256 -0.000001839 25 6 0.000000950 0.000001250 0.000004009 26 6 0.000000433 -0.000000831 -0.000002293 27 6 -0.000000276 0.000000434 -0.000001542 28 6 0.000000279 -0.000000481 -0.000002486 29 6 -0.000000609 0.000000650 -0.000001790 30 6 -0.000000223 0.000000293 -0.000002298 31 6 -0.000000455 0.000000570 -0.000002510 32 1 0.000000444 -0.000000560 -0.000000542 33 1 0.000000453 -0.000000698 0.000000761 34 1 0.000000759 -0.000001092 0.000000912 35 1 -0.000000655 0.000000902 -0.000001128 36 1 -0.000000539 0.000000742 -0.000000812 37 1 -0.000000257 0.000000313 -0.000001796 38 1 -0.000000473 0.000000819 0.000001029 39 1 -0.000000905 0.000001469 0.000001088 40 1 0.000000367 -0.000000449 0.000001603 41 1 -0.000001175 0.000001832 0.000001849 42 1 0.000000874 -0.000001187 0.000002592 43 1 0.000001287 -0.000001922 -0.000001804 44 1 -0.000000413 0.000000656 0.000003534 45 1 0.000000838 -0.000001368 -0.000002470 46 1 -0.000000486 0.000000739 -0.000001141 47 1 0.000000478 -0.000000819 -0.000002900 48 1 -0.000000904 0.000001295 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004009 RMS 0.000001233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000110 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.27D-11 DEPred=-5.25D-11 R=-2.43D-01 Trust test=-2.43D-01 RLast= 1.59D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.82755287D-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= 2.00982433D-03 Quartic linear search produced a step of -0.62428. Iteration 1 RMS(Cart)= 0.00001485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 0.00000 -0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 -0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 -0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 -0.00000 0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A38 2.17824 0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 0.00000 -0.00000 2.15549 A42 2.13207 0.00000 -0.00000 0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 -0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20687 -0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 -0.00000 0.00000 2.12897 A63 2.12494 -0.00000 -0.00000 0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 -0.00000 0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10816 0.00000 -0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 -0.00000 2.08954 A76 2.10179 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.354923D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641721 2.626072 2 9 0 -3.561111 -1.002405 1.756596 3 9 0 -6.955648 -0.902768 -1.472379 4 8 0 -0.769952 0.268949 -1.209482 5 7 0 -2.130624 1.985610 0.760066 6 7 0 1.554264 -1.071638 0.258287 7 7 0 -1.849560 2.695015 -0.354480 8 7 0 -3.718491 3.485796 0.630260 9 7 0 8.607273 0.942440 -1.740273 10 6 0 -1.496286 -0.218682 -0.105501 11 6 0 -0.874463 -1.586275 0.302049 12 6 0 -1.374067 0.792764 1.062287 13 6 0 -2.971537 -0.418622 -0.465978 14 6 0 -0.802684 -2.538966 -0.892602 15 6 0 0.487237 -1.411439 0.912910 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418631 -0.215441 -1.772594 18 6 0 2.653129 -0.967862 1.079331 19 6 0 -5.274815 -0.964056 0.165429 20 6 0 -4.753956 -0.374373 -2.131860 21 6 0 -3.251890 2.459108 1.323198 22 6 0 2.408397 -1.239965 2.402979 23 6 0 -5.662018 -0.746230 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583199 -0.386464 26 6 0 5.137025 -0.648898 1.222012 27 6 0 3.977534 -0.103060 -0.828202 28 6 0 6.339020 -0.258844 0.653327 29 6 0 5.174326 0.288169 -1.408377 30 6 0 6.362764 0.213451 -0.667795 31 6 0 7.599859 0.615092 -1.259174 32 1 0 -1.534429 -2.011541 1.065260 33 1 0 -0.322359 1.061078 1.186855 34 1 0 -1.753689 0.384207 1.997447 35 1 0 -0.131602 -2.137466 -1.653277 36 1 0 -1.793620 -2.675195 -1.333726 37 1 0 -0.427007 -3.514972 -0.574556 38 1 0 -0.980846 1.219557 -1.284093 39 1 0 -2.686651 0.069162 -2.520300 40 1 0 -5.989029 -1.252769 0.927827 41 1 0 -5.091586 -0.214711 -3.150121 42 1 0 -3.676770 2.036310 2.222529 43 1 0 3.091389 -1.215960 3.240748 44 1 0 -2.896502 4.326358 -1.168943 45 1 0 5.135855 -1.027393 2.239252 46 1 0 3.050994 -0.047877 -1.389636 47 1 0 7.261737 -0.322049 1.221100 48 1 0 5.196957 0.653389 -2.430179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998497 3.459422 6.050404 2.945756 0.000000 6 N 2.562240 5.330740 8.685754 3.058349 4.814244 7 N 5.872948 4.588787 6.345540 2.789692 1.350728 8 N 7.093356 4.630049 5.844637 4.735678 2.188317 9 N 9.346142 12.809375 15.674216 9.416351 11.074400 10 C 3.816983 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813933 12 C 3.594276 2.913393 6.360299 2.408376 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826775 14 C 3.952539 4.121673 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832298 2.984757 4.291445 16 C 5.232138 1.354063 3.594606 3.737409 3.326681 17 C 6.231267 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251132 9.942035 4.299518 5.631094 19 C 6.550694 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139678 4.562305 21 C 5.881778 3.502218 5.730209 4.167887 1.341102 22 C 1.712962 6.009099 10.139893 5.042678 5.805705 23 C 7.502192 3.595806 1.342267 4.996638 4.856276 24 C 3.976361 7.618539 11.076302 5.078464 6.592806 25 C 7.018081 5.114137 6.190373 3.988370 2.087228 26 C 4.704354 8.721715 12.391809 6.453447 7.744207 27 C 4.966228 8.020048 10.981300 4.777278 6.647912 28 C 6.078595 9.989128 13.478927 7.367911 8.762639 29 C 6.285156 9.380325 12.188465 5.947635 7.806776 30 C 6.760330 10.287822 13.389302 7.153471 8.793008 31 C 8.185125 11.673835 14.635988 8.377113 10.031847 32 H 2.798066 2.367223 6.087578 3.310515 4.052877 33 H 3.247173 3.882279 7.411393 2.563248 2.075267 34 H 3.287746 2.290738 6.384072 3.356400 2.058563 35 H 4.398908 4.967608 6.937204 2.528888 5.178810 36 H 4.822862 3.933490 5.459602 3.119506 5.120610 37 H 3.893311 4.644338 7.088924 3.852117 5.911001 38 H 5.147881 4.565159 6.343341 0.976575 2.467268 39 H 6.424909 4.494973 4.501902 2.330642 3.839628 40 H 6.968557 2.577659 2.611100 5.841445 5.040093 41 H 8.343925 5.199874 2.600570 4.761988 5.375712 42 H 5.775808 3.076404 5.748180 4.832376 2.128835 43 H 2.450050 6.819390 11.102009 6.076139 6.608575 44 H 7.960976 6.115243 6.626650 4.581094 3.128377 45 H 4.437414 8.710384 12.648959 6.960806 8.004242 46 H 4.891117 7.384432 10.043434 3.838289 5.967031 47 H 6.783149 10.857425 14.481923 8.412196 9.682680 48 H 7.108834 9.847563 12.289216 6.102614 8.102218 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602348 10.692862 12.806738 0.000000 10 C 3.188374 2.945576 4.382088 10.300611 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563360 2.419066 3.596581 10.368409 1.549739 13 C 4.629672 3.311496 4.123611 11.727965 1.531760 14 C 3.005462 5.364707 6.864313 10.069063 2.546435 15 C 1.297128 4.891815 6.461498 8.860875 2.528674 16 C 5.499271 4.148111 4.289138 12.852691 2.570415 17 C 5.439415 3.597747 4.422984 12.081560 2.544528 18 C 1.375640 5.978853 7.786801 6.859392 4.379810 19 C 6.830557 5.038996 4.737024 14.141386 3.860864 20 C 6.781786 4.584293 4.858231 13.431670 3.839634 21 C 6.057996 2.199269 1.323619 12.341996 3.506264 22 C 2.314645 6.420112 7.938143 7.768880 4.752056 23 C 7.359680 5.197155 4.985775 14.380968 4.327049 24 C 2.448461 6.701749 8.668239 5.391894 5.480413 25 C 6.427173 1.323615 1.353480 11.816385 4.038950 26 C 3.734120 7.904394 9.791120 4.832195 6.778509 27 C 2.826807 6.481409 8.616020 4.833159 5.522533 28 C 4.869351 8.763207 10.732026 3.509612 7.872068 29 C 4.210902 7.499238 9.667629 3.510463 6.815530 30 C 5.062683 8.584789 10.678244 2.592191 7.890981 31 C 6.457319 9.717822 11.828608 1.163398 9.206845 32 H 3.327859 4.926118 5.931280 10.929370 2.141607 33 H 2.988717 2.716212 4.209842 9.397897 2.164734 34 H 4.010825 3.298573 3.917844 11.028676 2.202753 35 H 2.762646 5.290664 7.049921 9.266139 2.817748 36 H 4.039088 5.459048 6.746865 11.019580 2.762499 37 H 3.254066 6.374640 7.829190 10.141284 3.496985 38 H 3.749039 1.948286 4.036742 9.602964 1.929582 39 H 5.196858 3.505225 4.760684 11.354460 2.707596 40 H 7.575115 5.862126 5.262879 14.999658 4.724600 41 H 7.517905 5.176181 5.465385 13.819747 4.711254 42 H 6.393849 3.227006 2.153618 12.953689 3.906306 43 H 3.358371 7.254955 8.677306 7.739137 5.765302 44 H 7.140354 2.102550 2.149266 12.004755 4.873284 45 H 4.093161 8.329452 10.067630 5.636276 7.080760 46 H 2.450293 5.710554 7.898908 5.654724 4.728206 47 H 5.836449 9.726297 11.636760 3.489861 8.858528 48 H 4.844872 7.624314 9.842461 3.491385 7.138917 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853587 2.488993 0.000000 16 C 3.164653 3.069650 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395271 5.858883 4.277795 2.217102 19 C 4.446225 4.371110 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149490 21 C 4.802086 2.524083 3.400159 5.990753 5.397271 22 C 3.912928 4.498497 6.152171 4.781140 2.437327 23 C 5.073051 5.064664 2.795423 5.185890 6.520193 24 C 4.923491 5.515812 6.979310 5.317810 3.577567 25 C 5.569850 3.465016 4.005099 6.469060 6.135271 26 C 6.153291 6.670699 8.285597 6.582104 4.722027 27 C 5.198006 5.745963 6.965657 5.365470 4.114061 28 C 7.343011 7.795181 9.378958 7.654593 5.969860 29 C 6.559493 7.017140 8.230599 6.631996 5.499622 30 C 7.520444 7.949047 9.357854 7.679192 6.297676 31 C 8.893682 9.271036 10.651392 8.982494 7.708059 32 H 1.094942 2.808889 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862893 4.219210 3.069579 35 H 2.163088 4.183809 3.525526 1.090954 2.737771 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728837 39 H 3.740341 3.883479 2.130571 3.605699 4.904353 40 H 5.163488 5.049768 3.426916 5.645036 6.478227 41 H 5.619857 5.707831 3.426486 5.375242 7.004545 42 H 4.966316 2.862693 3.708385 6.236791 5.562466 43 H 4.949856 5.359195 7.150849 5.830844 3.498379 44 H 6.419633 4.447750 4.797356 7.182834 6.978976 45 H 6.339481 6.861290 8.568470 6.881831 4.849363 46 H 4.542871 5.128330 6.104218 4.615561 3.705923 47 H 8.284967 8.708912 10.371859 8.626549 6.868450 48 H 7.024479 7.442789 8.469451 6.967853 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432153 4.094502 6.831752 4.141342 4.714048 22 C 6.644804 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707783 1.467784 9.228713 9.083718 25 C 4.595900 4.086200 7.275293 5.192036 4.733796 26 C 9.103097 9.074954 2.508353 10.470057 10.447742 27 C 8.047286 7.457061 2.478026 9.345297 8.832443 28 C 10.288512 10.054787 3.777563 11.645451 11.437864 29 C 9.363065 8.615404 3.758024 10.640934 9.976631 30 C 10.408473 9.852930 4.267242 11.726638 11.228112 31 C 11.747818 11.061669 5.696007 13.049155 12.424064 32 H 2.755004 3.850923 4.315681 3.987156 4.823614 33 H 4.123103 4.469312 3.603010 5.447137 5.719567 34 H 2.910734 4.164712 4.700114 4.191949 5.160254 35 H 4.557894 3.809590 4.073064 5.580073 4.970280 36 H 3.372657 2.980546 5.339608 4.158627 3.833326 37 H 4.559701 4.612160 4.325546 5.527748 5.568756 38 H 3.982589 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338934 4.593259 7.099266 3.973362 5.092389 43 H 7.563117 8.277379 2.219312 8.917086 9.545817 44 H 5.476805 4.611393 7.992615 5.951924 5.145310 45 H 9.243349 9.483322 2.740965 10.615403 10.832424 46 H 7.267102 6.483115 2.664671 8.519196 7.846957 47 H 11.230670 11.092512 4.655797 12.597291 12.474853 48 H 9.689692 8.684219 4.627762 10.909231 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711836 8.831850 0.000000 24 C 7.848515 2.536773 9.743063 0.000000 25 C 2.089060 7.647809 5.229293 7.992568 0.000000 26 C 8.946721 3.031411 11.056986 1.403410 9.163941 27 C 7.966040 3.767662 9.666354 1.403456 7.754464 28 C 9.991073 4.412899 12.145606 2.424964 9.996043 29 C 9.120065 4.950959 10.888659 2.425607 8.716495 30 C 10.072170 5.213357 12.072665 2.799705 9.795344 31 C 11.306171 6.618450 13.332007 4.228497 10.879419 32 H 4.796135 4.234465 4.852522 5.688891 5.923528 33 H 3.248881 3.772371 6.102532 4.616815 3.889311 34 H 2.646589 4.486129 5.144085 5.965880 4.132300 35 H 6.302705 4.869324 5.724854 4.861528 6.450920 36 H 5.962119 5.803430 4.326549 6.374322 6.414026 37 H 6.875396 4.699031 5.950027 5.372808 7.496383 38 H 3.673158 5.579491 5.078934 5.530394 3.132638 39 H 4.561120 7.204999 3.375561 7.307938 4.113682 40 H 4.628854 8.526019 2.163879 9.961499 5.923752 41 H 5.526697 9.388174 2.146381 9.745324 5.212950 42 H 1.080777 6.913451 4.802095 8.234474 3.148975 43 H 7.577619 1.081162 9.804315 2.946044 8.441344 44 H 3.134276 8.478474 5.777505 8.573187 1.081169 45 H 9.129573 2.740624 11.320890 2.164255 9.571483 46 H 7.305531 4.027150 8.744228 2.147713 6.984408 47 H 10.875735 5.078811 13.146375 3.409895 10.940138 48 H 9.419739 5.892391 11.023348 3.410798 8.786305 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810995 6.132636 8.076684 7.510988 8.385686 33 H 5.721024 4.889248 6.811814 6.127492 6.989211 34 H 7.010745 6.408482 8.228737 7.720508 8.544559 35 H 6.183975 4.658815 7.121699 5.839226 6.976732 36 H 7.659734 6.338584 8.713609 7.572277 8.678384 37 H 6.511566 5.577227 7.608495 6.821589 7.746666 38 H 6.870228 5.151959 7.714902 6.226482 7.437788 39 H 8.702322 6.877806 9.572995 7.942247 9.238209 40 H 11.146312 10.185178 12.371097 11.508815 12.540439 41 H 11.132320 9.362303 12.046864 10.424755 11.728061 42 H 9.267921 8.513063 10.394527 9.725296 10.605143 43 H 2.929416 4.310470 4.261212 5.311816 5.293564 44 H 9.747173 8.184633 10.470893 9.027876 10.144021 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303222 3.305282 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216288 3.061735 4.281755 4.724171 0.000000 36 H 9.953341 2.502549 4.741063 4.523080 1.775829 37 H 9.052995 2.485092 4.904463 4.855810 1.774381 38 H 8.602006 4.033102 2.562090 3.473270 3.482401 39 H 10.377898 4.302695 4.507413 4.623820 3.485572 40 H 13.889916 4.520850 6.126348 4.664964 6.461751 41 H 12.858345 5.800983 6.571342 6.164229 5.526207 42 H 11.887157 4.723770 3.643594 2.545260 6.708986 43 H 6.627847 5.173383 4.588796 5.251773 5.931975 44 H 11.133518 6.856812 4.778917 5.183879 7.047004 45 H 4.583455 6.843938 5.938126 7.036824 6.643052 46 H 4.598774 5.559549 4.387208 5.894405 3.816387 47 H 2.672886 8.958303 7.709262 9.076311 8.137521 48 H 2.673323 8.039372 6.611505 8.245472 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978964 4.819331 0.000000 39 H 3.120410 4.662396 2.400289 0.000000 40 H 4.973869 6.189572 6.007236 4.954067 0.000000 41 H 4.497761 6.267660 4.736810 2.502194 4.302630 42 H 6.196087 7.014370 4.497943 5.229191 4.223842 43 H 6.849708 5.676365 6.556602 8.259962 9.370430 44 H 7.089798 8.242461 3.651740 4.471455 6.714672 45 H 7.968629 6.712004 7.407886 9.222112 11.204181 46 H 5.511462 4.978112 4.227678 5.849159 9.409804 47 H 9.698656 8.516802 8.751727 10.635861 13.286649 48 H 7.819837 7.242068 6.308670 7.905740 11.833678 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431050 7.577732 0.000000 44 H 5.418927 4.165960 9.274562 0.000000 45 H 11.589061 9.330001 2.284380 10.237050 0.000000 46 H 8.332392 7.915452 4.775616 7.386159 4.298246 47 H 13.104338 11.234574 4.719095 11.424089 2.460390 48 H 10.350171 10.114505 6.331453 8.976943 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215501173 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672628038 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 0.000001 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000001 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 38. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3419 3128. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 3.37D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001059 -0.000001768 -0.000001174 2 9 0.000000657 -0.000000945 0.000000784 3 9 -0.000000595 0.000000911 0.000002150 4 8 -0.000000436 0.000000701 0.000000431 5 7 0.000000214 -0.000000434 0.000001912 6 7 0.000000199 -0.000000204 -0.000001190 7 7 0.000000179 0.000000431 0.000002400 8 7 0.000000527 -0.000000110 0.000003597 9 7 -0.000000659 0.000000827 -0.000002698 10 6 -0.000000053 0.000000060 0.000000468 11 6 0.000000069 -0.000000152 -0.000000549 12 6 0.000000424 -0.000000582 0.000000965 13 6 -0.000000209 0.000000285 0.000000927 14 6 -0.000000356 0.000000483 -0.000001092 15 6 0.000000294 -0.000000287 -0.000000887 16 6 0.000000201 -0.000000231 0.000001097 17 6 -0.000000651 0.000001031 0.000001219 18 6 0.000000373 -0.000000696 -0.000001531 19 6 0.000000052 -0.000000028 0.000001482 20 6 -0.000000804 0.000001250 0.000001609 21 6 0.000000473 -0.000000789 0.000002565 22 6 0.000000878 -0.000001281 -0.000001609 23 6 -0.000000406 0.000000713 0.000001773 24 6 0.000000191 -0.000000401 -0.000001780 25 6 -0.000000390 -0.000000083 0.000002882 26 6 0.000000403 -0.000000714 -0.000002267 27 6 -0.000000354 0.000000288 -0.000001508 28 6 0.000000228 -0.000000536 -0.000002400 29 6 -0.000000629 0.000000721 -0.000001842 30 6 -0.000000276 0.000000247 -0.000002226 31 6 -0.000000228 0.000000659 -0.000002631 32 1 0.000000373 -0.000000593 -0.000000511 33 1 0.000000483 -0.000000681 0.000000737 34 1 0.000000774 -0.000001116 0.000000909 35 1 -0.000000639 0.000000914 -0.000001118 36 1 -0.000000534 0.000000771 -0.000000799 37 1 -0.000000265 0.000000307 -0.000001781 38 1 -0.000000444 0.000000721 0.000001089 39 1 -0.000000948 0.000001439 0.000001084 40 1 0.000000344 -0.000000448 0.000001593 41 1 -0.000001190 0.000001829 0.000001837 42 1 0.000000879 -0.000001208 0.000002560 43 1 0.000001199 -0.000001878 -0.000001848 44 1 -0.000000352 0.000000689 0.000003558 45 1 0.000000848 -0.000001321 -0.000002517 46 1 -0.000000508 0.000000726 -0.000001157 47 1 0.000000496 -0.000000801 -0.000002910 48 1 -0.000000891 0.000001281 -0.000001606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003597 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000040 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -5.09D-11 DEPred=-4.35D-11 R= 1.17D+00 Trust test= 1.17D+00 RLast= 7.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.13678979D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89407 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 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2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 -0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15974 -0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11598 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98225 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07520 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88127 0.00000 0.00000 0.00002 0.00002 1.88129 D64 -1.24756 -0.00000 0.00000 0.00001 0.00001 -1.24755 D65 -2.23668 0.00000 0.00000 0.00002 0.00002 -2.23666 D66 0.91767 -0.00000 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0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000023 0.000004 NO Predicted change in Energy=-1.418772D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641759 2.626061 2 9 0 -3.561107 -1.002404 1.756598 3 9 0 -6.955653 -0.902756 -1.472367 4 8 0 -0.769954 0.268947 -1.209488 5 7 0 -2.130614 1.985609 0.760067 6 7 0 1.554261 -1.071638 0.258285 7 7 0 -1.849549 2.695016 -0.354477 8 7 0 -3.718478 3.485799 0.630266 9 7 0 8.607267 0.942458 -1.740266 10 6 0 -1.496285 -0.218683 -0.105505 11 6 0 -0.874465 -1.586279 0.302040 12 6 0 -1.374060 0.792760 1.062284 13 6 0 -2.971539 -0.418620 -0.465978 14 6 0 -0.802687 -2.538966 -0.892613 15 6 0 0.487235 -1.411448 0.912903 16 6 0 -3.933903 -0.794983 0.471496 17 6 0 -3.418636 -0.215436 -1.772592 18 6 0 2.653126 -0.967871 1.079329 19 6 0 -5.274815 -0.964050 0.165436 20 6 0 -4.753962 -0.374365 -2.131854 21 6 0 -3.251878 2.459108 1.323201 22 6 0 2.408395 -1.239991 2.402974 23 6 0 -5.662022 -0.746221 -1.150351 24 6 0 3.939742 -0.572674 0.493815 25 6 0 -2.830398 3.583199 -0.386462 26 6 0 5.137016 -0.648857 1.222028 27 6 0 3.977536 -0.103096 -0.828213 28 6 0 6.339010 -0.258799 0.653344 29 6 0 5.174328 0.288138 -1.408386 30 6 0 6.362760 0.213460 -0.667791 31 6 0 7.599854 0.615106 -1.259168 32 1 0 -1.534432 -2.011546 1.065249 33 1 0 -0.322350 1.061070 1.186849 34 1 0 -1.753680 0.384203 1.997445 35 1 0 -0.131601 -2.137467 -1.653285 36 1 0 -1.793623 -2.675189 -1.333740 37 1 0 -0.427016 -3.514976 -0.574569 38 1 0 -0.980844 1.219557 -1.284096 39 1 0 -2.686657 0.069166 -2.520300 40 1 0 -5.989028 -1.252762 0.927835 41 1 0 -5.091595 -0.214702 -3.150114 42 1 0 -3.676758 2.036310 2.222532 43 1 0 3.091388 -1.215999 3.240743 44 1 0 -2.896491 4.326358 -1.168940 45 1 0 5.135842 -1.027321 2.239279 46 1 0 3.051001 -0.047943 -1.389657 47 1 0 7.261722 -0.321972 1.221128 48 1 0 5.196963 0.653331 -2.430198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685754 3.058350 4.814234 7 N 5.872965 4.588789 6.345546 2.789691 1.350728 8 N 7.093373 4.630049 5.844638 4.735675 2.188316 9 N 9.346144 12.809367 15.674217 9.416349 11.074381 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594292 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826776 14 C 3.952531 4.121676 6.393144 2.825926 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251126 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881794 3.502217 5.730208 4.167885 1.341102 22 C 1.712961 6.009093 10.139891 5.042686 5.805708 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078465 6.592794 25 C 7.018099 5.114137 6.190373 3.988366 2.087228 26 C 4.704354 8.721702 12.391807 6.453443 7.744176 27 C 4.966230 8.020046 10.981304 4.777285 6.647919 28 C 6.078595 9.989116 13.478925 7.367906 8.762607 29 C 6.285158 9.380322 12.188468 5.947639 7.806777 30 C 6.760331 10.287814 13.389303 7.153470 8.792991 31 C 8.185127 11.673827 14.635989 8.377111 10.031830 32 H 2.798065 2.367222 6.087574 3.310515 4.052878 33 H 3.247193 3.882279 7.411394 2.563248 2.075267 34 H 3.287759 2.290738 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937213 2.528889 5.178810 36 H 4.822857 3.933497 5.459606 3.119499 5.120609 37 H 3.893299 4.644338 7.088924 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968555 2.577659 2.611099 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375714 42 H 5.775823 3.076402 5.748177 4.832375 2.128835 43 H 2.450049 6.819384 11.102007 6.076149 6.608581 44 H 7.960994 6.115243 6.626651 4.581090 3.128377 45 H 4.437413 8.710368 12.648956 6.960800 8.004198 46 H 4.891119 7.384435 10.043440 3.838304 5.967058 47 H 6.783149 10.857410 14.481920 8.412188 9.682638 48 H 7.108837 9.847563 12.289220 6.102621 8.102231 6 7 8 9 10 6 N 0.000000 7 N 5.113617 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692842 12.806717 0.000000 10 C 3.188371 2.945577 4.382087 10.300605 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563350 2.419066 3.596580 10.368394 1.549739 13 C 4.629671 3.311499 4.123610 11.727962 1.531760 14 C 3.005466 5.364707 6.864313 10.069065 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148115 4.289138 12.852687 2.570415 17 C 5.439417 3.597752 4.422982 12.081561 2.544528 18 C 1.375640 5.978848 7.786795 6.859393 4.379810 19 C 6.830555 5.039000 4.737025 14.141382 3.860864 20 C 6.781787 4.584298 4.858231 13.431672 3.839634 21 C 6.057986 2.199269 1.323619 12.341977 3.506262 22 C 2.314644 6.420117 7.938145 7.768883 4.752059 23 C 7.359680 5.197161 4.985775 14.380968 4.327050 24 C 2.448461 6.701738 8.668227 5.391895 5.480410 25 C 6.427164 1.323615 1.353480 11.816365 4.038948 26 C 3.734123 7.904362 9.791084 4.832196 6.778501 27 C 2.826802 6.481418 8.616029 4.833160 5.522535 28 C 4.869353 8.763174 10.731990 3.509613 7.872059 29 C 4.210898 7.499241 9.667633 3.510463 6.815529 30 C 5.062683 8.584771 10.678226 2.592191 7.890976 31 C 6.457319 9.717804 11.828587 1.163398 9.206840 32 H 3.327859 4.926119 5.931279 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397879 2.164734 34 H 4.010814 3.298573 3.917845 11.028661 2.202753 35 H 2.762648 5.290665 7.049922 9.266139 2.817750 36 H 4.039090 5.459047 6.746863 11.019580 2.762498 37 H 3.254074 6.374640 7.829189 10.141293 3.496985 38 H 3.749036 1.948286 4.036740 9.602956 1.929582 39 H 5.196860 3.505229 4.760682 11.354463 2.707596 40 H 7.575112 5.862130 5.262880 14.999653 4.724601 41 H 7.517908 5.176187 5.465385 13.819751 4.711254 42 H 6.393839 3.227006 2.153618 12.953670 3.906305 43 H 3.358371 7.254964 8.677313 7.739142 5.765307 44 H 7.140346 2.102550 2.149266 12.004735 4.873282 45 H 4.093168 8.329408 10.067579 5.636276 7.080750 46 H 2.450284 5.710587 7.898940 5.654725 4.728214 47 H 5.836452 9.726253 11.636710 3.489861 8.858517 48 H 4.844866 7.624331 9.842479 3.491386 7.138920 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557543 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737412 4.794627 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397269 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185894 6.520192 24 C 4.923491 5.515801 6.979308 5.317812 3.577567 25 C 5.569848 3.465015 4.005097 6.469057 6.135270 26 C 6.153295 6.670673 8.285591 6.582119 4.722029 27 C 5.198002 5.745966 6.965659 5.365459 4.114058 28 C 7.343013 7.795156 9.378952 7.654606 5.969861 29 C 6.559489 7.017139 8.230600 6.631987 5.499620 30 C 7.520443 7.949034 9.357852 7.679195 6.297676 31 C 8.893681 9.271022 10.651389 8.982497 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114348 33 H 2.845378 1.092520 3.455362 4.185110 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707832 3.426487 5.375244 7.004546 42 H 4.966315 2.862693 3.708383 6.236791 5.562464 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419630 4.447749 4.797354 7.182830 6.978975 45 H 6.339489 6.861256 8.568463 6.881856 4.849368 46 H 4.542863 5.128349 6.104225 4.615535 3.705918 47 H 8.284971 8.708880 10.371851 8.626568 6.868452 48 H 7.024473 7.442796 8.469454 6.967836 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432152 4.094500 6.831745 4.141341 4.714047 22 C 6.644802 7.241502 1.373309 8.007150 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083720 25 C 4.595899 4.086198 7.275288 5.192036 4.733794 26 C 9.103088 9.074953 2.508354 10.470050 10.447742 27 C 8.047287 7.457066 2.478026 9.345298 8.832448 28 C 10.288504 10.054786 3.777563 11.645445 11.437864 29 C 9.363065 8.615408 3.758024 10.640934 9.976635 30 C 10.408468 9.852931 4.267242 11.726635 11.228114 31 C 11.747813 11.061670 5.696008 13.049151 12.424066 32 H 2.755001 3.850919 4.315681 3.987152 4.823609 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164712 4.700104 4.191949 5.160255 35 H 4.557901 3.809598 4.073063 5.580081 4.970289 36 H 3.372663 2.980544 5.339609 4.158633 3.833326 37 H 4.559701 4.612159 4.325552 5.527748 5.568756 38 H 3.982590 2.870655 4.855549 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338932 4.593257 7.099257 3.973360 5.092387 43 H 7.563114 8.277383 2.219313 8.917082 9.545819 44 H 5.476805 4.611391 7.992611 5.951924 5.145309 45 H 9.243339 9.483320 2.740966 10.615395 10.832423 46 H 7.267107 6.483124 2.664670 8.519201 7.846965 47 H 11.230660 11.092510 4.655797 12.597282 12.474851 48 H 9.689694 8.684224 4.627762 10.909234 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711835 8.831849 0.000000 24 C 7.848502 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229292 7.992557 0.000000 26 C 8.946688 3.031409 11.056983 1.403410 9.163908 27 C 7.966047 3.767665 9.666357 1.403456 7.754475 28 C 9.991039 4.412899 12.145603 2.424965 9.996008 29 C 9.120067 4.950962 10.888662 2.425607 8.716501 30 C 10.072153 5.213360 12.072665 2.799705 9.795328 31 C 11.306152 6.618453 13.332007 4.228497 10.879400 32 H 4.796135 4.234465 4.852518 5.688891 5.923526 33 H 3.248883 3.772375 6.102533 4.616800 3.889311 34 H 2.646589 4.486126 5.144085 5.965867 4.132300 35 H 6.302706 4.869320 5.724863 4.861528 6.450919 36 H 5.962119 5.803428 4.326553 6.374324 6.414021 37 H 6.875395 4.699028 5.950027 5.372817 7.496380 38 H 3.673156 5.579498 5.078936 5.530391 3.132635 39 H 4.561118 7.205004 3.375561 7.307942 4.113679 40 H 4.628853 8.526014 2.163879 9.961495 5.923752 41 H 5.526696 9.388177 2.146381 9.745329 5.212949 42 H 1.080777 6.913451 4.802092 8.234461 3.148975 43 H 7.577625 1.081162 9.804314 2.946046 8.441354 44 H 3.134277 8.478480 5.777505 8.573177 1.081169 45 H 9.129525 2.740619 11.320886 2.164256 9.571436 46 H 7.305559 4.027154 8.744234 2.147713 6.984443 47 H 10.875689 5.078809 13.146371 3.409895 10.940091 48 H 9.419754 5.892395 11.023353 3.410798 8.786325 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510984 8.385686 33 H 5.720993 4.889251 6.811784 6.127490 6.989194 34 H 7.010718 6.408482 8.228711 7.720505 8.544544 35 H 6.183988 4.658800 7.121710 5.839214 6.976732 36 H 7.659747 6.338572 8.713620 7.572266 8.678385 37 H 6.511592 5.577216 7.608519 6.821581 7.746675 38 H 6.870214 5.151968 7.714887 6.226486 7.437781 39 H 8.702323 6.877813 9.572996 7.942253 9.238212 40 H 11.146304 10.185178 12.371089 11.508815 12.540435 41 H 11.132322 9.362309 12.046866 10.424761 11.728065 42 H 9.267888 8.513068 10.394493 9.725297 10.605125 43 H 2.929412 4.310477 4.261211 5.311824 5.293569 44 H 9.747139 8.184645 10.470858 9.027883 10.144004 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305284 0.000000 34 H 9.906939 2.580053 1.778741 0.000000 35 H 8.216288 3.061735 4.281750 4.724170 0.000000 36 H 9.953342 2.502550 4.741060 4.523082 1.775829 37 H 9.053005 2.485090 4.904462 4.855809 1.774381 38 H 8.601998 4.033101 2.562089 3.473269 3.482402 39 H 10.377901 4.302691 4.507414 4.623820 3.485578 40 H 13.889912 4.520847 6.126349 4.664965 6.461759 41 H 12.858350 5.800978 6.571343 6.164230 5.526216 42 H 11.887138 4.723770 3.643596 2.545261 6.708987 43 H 6.627852 5.173382 4.588805 5.251772 5.931970 44 H 11.133499 6.856810 4.778917 5.183879 7.047003 45 H 4.583455 6.843946 5.938084 7.036788 6.643074 46 H 4.598775 5.559541 4.387230 5.894418 3.816355 47 H 2.672886 8.958309 7.709224 9.076278 8.137537 48 H 2.673323 8.039366 6.611512 8.245477 6.065125 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662395 2.400291 0.000000 40 H 4.973877 6.189573 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736813 2.502194 4.302630 42 H 6.196087 7.014369 4.497941 5.229188 4.223840 43 H 6.849705 5.676359 6.556613 8.259968 9.370424 44 H 7.089792 8.242457 3.651737 4.471453 6.714673 45 H 7.968652 6.712045 7.407866 9.222113 11.204171 46 H 5.511436 4.978080 4.227703 5.849170 9.409808 47 H 9.698673 8.516836 8.751706 10.635861 13.286639 48 H 7.819818 7.242049 6.308682 7.905747 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431053 7.577735 0.000000 44 H 5.418926 4.165960 9.274574 0.000000 45 H 11.589063 9.329954 2.284365 10.237002 0.000000 46 H 8.332400 7.915476 4.775625 7.386196 4.298246 47 H 13.104340 11.234530 4.719091 11.424040 2.460389 48 H 10.350179 10.114518 6.331462 8.976965 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215095339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672222500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.44D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2147 1033. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3356 2485. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000000844 -0.000001036 -0.000001285 2 9 0.000000672 -0.000000952 0.000000850 3 9 -0.000000605 0.000000906 0.000002137 4 8 -0.000000471 0.000000631 0.000000496 5 7 0.000000324 -0.000000225 0.000001887 6 7 -0.000000241 -0.000000069 -0.000001072 7 7 -0.000000470 -0.000000147 0.000002101 8 7 -0.000000160 -0.000000529 0.000003118 9 7 -0.000000725 0.000000808 -0.000002665 10 6 -0.000000075 0.000000064 0.000000555 11 6 0.000000283 -0.000000210 -0.000000507 12 6 0.000000502 -0.000000637 0.000000985 13 6 -0.000000139 0.000000327 0.000000855 14 6 -0.000000386 0.000000514 -0.000001062 15 6 0.000000365 -0.000000890 -0.000001028 16 6 0.000000233 -0.000000200 0.000001066 17 6 -0.000000624 0.000001035 0.000001231 18 6 0.000000538 -0.000000482 -0.000001503 19 6 -0.000000059 -0.000000039 0.000001398 20 6 -0.000000863 0.000001244 0.000001611 21 6 0.000000860 -0.000000749 0.000002792 22 6 0.000000925 -0.000001777 -0.000001528 23 6 -0.000000304 0.000000725 0.000001831 24 6 0.000000191 -0.000000291 -0.000001862 25 6 0.000000528 0.000000612 0.000003403 26 6 0.000000546 -0.000000773 -0.000002293 27 6 -0.000000220 0.000000431 -0.000001569 28 6 0.000000234 -0.000000438 -0.000002674 29 6 -0.000000445 0.000000681 -0.000001717 30 6 -0.000000283 0.000000264 -0.000002254 31 6 -0.000000460 0.000000578 -0.000002524 32 1 0.000000406 -0.000000569 -0.000000517 33 1 0.000000446 -0.000000672 0.000000755 34 1 0.000000753 -0.000001100 0.000000901 35 1 -0.000000664 0.000000900 -0.000001123 36 1 -0.000000534 0.000000741 -0.000000823 37 1 -0.000000265 0.000000310 -0.000001818 38 1 -0.000000465 0.000000752 0.000001057 39 1 -0.000000957 0.000001452 0.000001081 40 1 0.000000367 -0.000000450 0.000001611 41 1 -0.000001172 0.000001833 0.000001844 42 1 0.000000851 -0.000001201 0.000002581 43 1 0.000001289 -0.000001893 -0.000001791 44 1 -0.000000431 0.000000708 0.000003548 45 1 0.000000852 -0.000001396 -0.000002461 46 1 -0.000000534 0.000000759 -0.000001173 47 1 0.000000462 -0.000000844 -0.000002895 48 1 -0.000000918 0.000001294 -0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000066 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 6.73D-11 DEPred=-1.42D-11 R=-4.74D+00 Trust test=-4.74D+00 RLast= 9.85D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.17716296D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 -0.00000 0.00000 0.00000 0.00000 1.94365 D14 -2.26059 -0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19207 -0.00000 0.00000 0.00001 0.00001 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00432 0.00000 0.00000 0.00001 0.00001 -0.00431 D21 3.12541 0.00000 0.00000 0.00001 0.00001 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00001 -0.00001 0.01806 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90205 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 0.00000 0.00000 -0.00001 -0.00001 1.88128 D64 -1.24755 0.00000 0.00000 -0.00000 -0.00000 -1.24755 D65 -2.23666 -0.00000 0.00000 -0.00001 -0.00001 -2.23667 D66 0.91768 0.00000 0.00000 -0.00000 -0.00000 0.91768 D67 -0.15295 -0.00000 0.00000 -0.00000 -0.00000 -0.15296 D68 3.00139 0.00000 0.00000 0.00000 0.00000 3.00139 D69 -0.00613 0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00456 D73 -3.12955 -0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00001 0.00001 0.00093 D89 -2.96456 0.00000 0.00000 0.00006 0.00006 -2.96450 D90 0.17929 0.00000 0.00000 0.00006 0.00006 0.17935 D91 0.19230 0.00000 0.00000 0.00006 0.00006 0.19236 D92 -2.94703 0.00000 0.00000 0.00006 0.00006 -2.94698 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000218 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.976556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641728 2.626074 2 9 0 -3.561110 -1.002401 1.756599 3 9 0 -6.955649 -0.902772 -1.472373 4 8 0 -0.769953 0.268942 -1.209486 5 7 0 -2.130621 1.985612 0.760056 6 7 0 1.554261 -1.071632 0.258291 7 7 0 -1.849554 2.695013 -0.354491 8 7 0 -3.718484 3.485801 0.630244 9 7 0 8.607268 0.942452 -1.740271 10 6 0 -1.496286 -0.218684 -0.105502 11 6 0 -0.874464 -1.586276 0.302053 12 6 0 -1.374066 0.792767 1.062282 13 6 0 -2.971538 -0.418624 -0.465977 14 6 0 -0.802686 -2.538972 -0.892594 15 6 0 0.487236 -1.411438 0.912913 16 6 0 -3.933904 -0.794985 0.471496 17 6 0 -3.418633 -0.215445 -1.772593 18 6 0 2.653128 -0.967863 1.079334 19 6 0 -5.274815 -0.964056 0.165433 20 6 0 -4.753958 -0.374378 -2.131857 21 6 0 -3.251885 2.459114 1.323186 22 6 0 2.408400 -1.239978 2.402980 23 6 0 -5.662019 -0.746233 -1.150355 24 6 0 3.939744 -0.572671 0.493816 25 6 0 -2.830398 3.583201 -0.386478 26 6 0 5.137027 -0.648919 1.222005 27 6 0 3.977527 -0.103033 -0.828191 28 6 0 6.339022 -0.258863 0.653320 29 6 0 5.174318 0.288201 -1.408365 30 6 0 6.362761 0.213459 -0.667793 31 6 0 7.599855 0.615102 -1.259171 32 1 0 -1.534430 -2.011538 1.065266 33 1 0 -0.322357 1.061079 1.186850 34 1 0 -1.753689 0.384213 1.997443 35 1 0 -0.131603 -2.137476 -1.653270 36 1 0 -1.793622 -2.675201 -1.333719 37 1 0 -0.427011 -3.514978 -0.574544 38 1 0 -0.980844 1.219551 -1.284099 39 1 0 -2.686653 0.069156 -2.520300 40 1 0 -5.989028 -1.252767 0.927833 41 1 0 -5.091589 -0.214718 -3.150118 42 1 0 -3.676769 2.036319 2.222518 43 1 0 3.091394 -1.215979 3.240747 44 1 0 -2.896490 4.326357 -1.168959 45 1 0 5.135860 -1.027436 2.239237 46 1 0 3.050984 -0.047831 -1.389618 47 1 0 7.261742 -0.322087 1.221086 48 1 0 5.196946 0.653441 -2.430160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998507 3.459425 6.050405 2.945755 0.000000 6 N 2.562240 5.330735 8.685752 3.058346 4.814236 7 N 5.872957 4.588791 6.345544 2.789691 1.350727 8 N 7.093367 4.630055 5.844639 4.735677 2.188316 9 N 9.346142 12.809371 15.674215 9.416349 11.074388 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594286 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121671 6.393141 2.825928 4.996651 15 C 1.749683 4.155505 7.832297 2.984758 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618674 3.615665 2.750859 3.594154 18 C 2.537152 6.251131 9.942035 4.299519 5.631093 19 C 6.550696 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139677 4.562304 21 C 5.881789 3.502222 5.730209 4.167886 1.341102 22 C 1.712962 6.009101 10.139896 5.042685 5.805716 23 C 7.502193 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618536 11.076302 5.078464 6.592801 25 C 7.018091 5.114144 6.190381 3.988370 2.087227 26 C 4.704355 8.721716 12.391809 6.453451 7.744215 27 C 4.966227 8.020041 10.981298 4.777271 6.647890 28 C 6.078595 9.989128 13.478927 7.367913 8.762643 29 C 6.285155 9.380318 12.188463 5.947628 7.806753 30 C 6.760330 10.287818 13.389301 7.153469 8.792998 31 C 8.185125 11.673831 14.635987 8.377111 10.031837 32 H 2.798065 2.367220 6.087577 3.310515 4.052877 33 H 3.247183 3.882279 7.411393 2.563250 2.075267 34 H 3.287757 2.290737 6.384070 3.356400 2.058563 35 H 4.398903 4.967607 6.937206 2.528889 5.178810 36 H 4.822859 3.933489 5.459602 3.119504 5.120609 37 H 3.893304 4.644334 7.088924 3.852117 5.911001 38 H 5.147887 4.565161 6.343343 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330641 3.839625 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375710 42 H 5.775820 3.076407 5.748177 4.832376 2.128835 43 H 2.450050 6.819393 11.102013 6.076148 6.608590 44 H 7.960986 6.115250 6.626660 4.581094 3.128377 45 H 4.437415 8.710388 12.648961 6.960813 8.004261 46 H 4.891116 7.384421 10.043430 3.838275 5.966994 47 H 6.783150 10.857427 14.481924 8.412200 9.682691 48 H 7.108833 9.847553 12.289212 6.102603 8.102185 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979283 2.255649 0.000000 9 N 7.602348 10.692847 12.806723 0.000000 10 C 3.188370 2.945577 4.382088 10.300607 0.000000 11 C 2.483038 4.439739 5.824270 10.023412 1.556622 12 C 3.563352 2.419066 3.596581 10.368401 1.549738 13 C 4.629670 3.311497 4.123611 11.727962 1.531760 14 C 3.005466 5.364707 6.864314 10.069067 2.546435 15 C 1.297128 4.891814 6.461497 8.860875 2.528674 16 C 5.499268 4.148115 4.289142 12.852688 2.570415 17 C 5.439414 3.597748 4.422981 12.081559 2.544528 18 C 1.375641 5.978851 7.786800 6.859392 4.379811 19 C 6.830555 5.039000 4.737029 14.141383 3.860864 20 C 6.781785 4.584295 4.858230 13.431670 3.839633 21 C 6.057988 2.199269 1.323620 12.341983 3.506263 22 C 2.314645 6.420122 7.938154 7.768880 4.752062 23 C 7.359678 5.197159 4.985777 14.380967 4.327049 24 C 2.448461 6.701742 8.668233 5.391894 5.480411 25 C 6.427164 1.323615 1.353480 11.816367 4.038952 26 C 3.734119 7.904400 9.791127 4.832196 6.778511 27 C 2.826808 6.481383 8.615994 4.833159 5.522525 28 C 4.869351 8.763209 10.732030 3.509612 7.872069 29 C 4.210903 7.499212 9.667602 3.510463 6.815522 30 C 5.062683 8.584776 10.678232 2.592191 7.890978 31 C 6.457319 9.717809 11.828593 1.163398 9.206842 32 H 3.327859 4.926118 5.931280 10.929370 2.141607 33 H 2.988707 2.716211 4.209842 9.397889 2.164735 34 H 4.010819 3.298573 3.917844 11.028670 2.202753 35 H 2.762649 5.290664 7.049922 9.266142 2.817749 36 H 4.039090 5.459048 6.746865 11.019583 2.762499 37 H 3.254073 6.374640 7.829190 10.141292 3.496985 38 H 3.749032 1.948286 4.036741 9.602956 1.929583 39 H 5.196857 3.505223 4.760680 11.354460 2.707596 40 H 7.575111 5.862131 5.262885 14.999654 4.724600 41 H 7.517904 5.176182 5.465382 13.819747 4.711254 42 H 6.393842 3.227006 2.153618 12.953679 3.906305 43 H 3.358371 7.254968 8.677322 7.739136 5.765309 44 H 7.140344 2.102550 2.149265 12.004735 4.873285 45 H 4.093159 8.329470 10.067651 5.636277 7.080766 46 H 2.450297 5.710512 7.898867 5.654725 4.728193 47 H 5.836448 9.726307 11.636773 3.489861 8.858531 48 H 4.844873 7.624275 9.842420 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834938 4.485682 17 C 3.557545 3.637755 1.395858 3.607818 4.888574 18 C 3.664765 4.395270 5.858883 4.277795 2.217102 19 C 4.446224 4.371111 2.449747 4.857954 5.827530 20 C 4.737414 4.794625 2.440110 4.672664 6.149491 21 C 4.802086 2.524083 3.400159 5.990753 5.397271 22 C 3.912928 4.498507 6.152175 4.781136 2.437328 23 C 5.073050 5.064664 2.795422 5.185891 6.520192 24 C 4.923491 5.515809 6.979309 5.317811 3.577567 25 C 5.569851 3.465016 4.005103 6.469062 6.135270 26 C 6.153290 6.670704 8.285599 6.582098 4.722026 27 C 5.198007 5.745946 6.965651 5.365481 4.114062 28 C 7.343010 7.795184 9.378959 7.654590 5.969859 29 C 6.559494 7.017123 8.230594 6.632006 5.499623 30 C 7.520444 7.949041 9.357852 7.679196 6.297676 31 C 8.893682 9.271029 10.651390 8.982498 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744123 1.088832 2.862891 4.219209 3.069579 35 H 2.163088 4.183809 3.525527 1.090954 2.737771 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783055 3.728837 39 H 3.740342 3.883477 2.130571 3.605702 4.904354 40 H 5.163487 5.049769 3.426916 5.645035 6.478225 41 H 5.619858 5.707830 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708383 6.236790 5.562466 43 H 4.949856 5.359207 7.150855 5.830838 3.498379 44 H 6.419634 4.447750 4.797360 7.182836 6.978975 45 H 6.339478 6.861304 8.568474 6.881819 4.849361 46 H 4.542874 5.128302 6.104209 4.615581 3.705925 47 H 8.284965 8.708920 10.371862 8.626541 6.868449 48 H 7.024481 7.442766 8.469443 6.967869 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432155 4.094499 6.831751 4.141344 4.714046 22 C 6.644807 7.241504 1.373309 8.007155 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083718 25 C 4.595907 4.086202 7.275290 5.192044 4.733800 26 C 9.103098 9.074957 2.508353 10.470058 10.447744 27 C 8.047280 7.457058 2.478026 9.345292 8.832441 28 C 10.288512 10.054788 3.777563 11.645451 11.437865 29 C 9.363059 8.615401 3.758024 10.640929 9.976629 30 C 10.408470 9.852929 4.267242 11.726636 11.228111 31 C 11.747815 11.061668 5.696007 13.049152 12.424064 32 H 2.755003 3.850924 4.315680 3.987154 4.823614 33 H 4.123103 4.469311 3.603009 5.447138 5.719567 34 H 2.910732 4.164709 4.700114 4.191947 5.160252 35 H 4.557894 3.809594 4.073063 5.580074 4.970284 36 H 3.372657 2.980548 5.339608 4.158627 3.833327 37 H 4.559699 4.612162 4.325547 5.527746 5.568758 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414480 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338934 4.593255 7.099266 3.973361 5.092385 43 H 7.563121 8.277385 2.219312 8.917089 9.545822 44 H 5.476812 4.611397 7.992612 5.951933 5.145316 45 H 9.243352 9.483326 2.740964 10.615406 10.832426 46 H 7.267093 6.483110 2.664671 8.519189 7.846953 47 H 11.230672 11.092515 4.655797 12.597293 12.474855 48 H 9.689683 8.684213 4.627762 10.909225 10.008291 21 22 23 24 25 21 C 0.000000 22 C 6.847486 0.000000 23 C 4.711836 8.831852 0.000000 24 C 7.848510 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229300 7.992560 0.000000 26 C 8.946729 3.031412 11.056986 1.403410 9.163947 27 C 7.966017 3.767661 9.666351 1.403456 7.754436 28 C 9.991077 4.412900 12.145606 2.424964 9.996044 29 C 9.120041 4.950958 10.888656 2.425606 8.716466 30 C 10.072159 5.213357 12.072664 2.799705 9.795330 31 C 11.306159 6.618450 13.332006 4.228497 10.879402 32 H 4.796135 4.234464 4.852521 5.688890 5.923529 33 H 3.248881 3.772382 6.102532 4.616810 3.889310 34 H 2.646588 4.486138 5.144082 5.965878 4.132300 35 H 6.302705 4.869320 5.724856 4.861528 6.450923 36 H 5.962119 5.803427 4.326550 6.374323 6.414028 37 H 6.875396 4.699024 5.950026 5.372812 7.496384 38 H 3.673157 5.579498 5.078936 5.530391 3.132638 39 H 4.561116 7.205004 3.375561 7.307939 4.113681 40 H 4.628858 8.526020 2.163880 9.961497 5.923761 41 H 5.526694 9.388178 2.146381 9.745325 5.212954 42 H 1.080777 6.913462 4.802091 8.234470 3.148975 43 H 7.577635 1.081162 9.804319 2.946044 8.441358 44 H 3.134277 8.478484 5.777514 8.573179 1.081169 45 H 9.129593 2.740626 11.320892 2.164255 9.571501 46 H 7.305494 4.027149 8.744223 2.147714 6.984364 47 H 10.875747 5.078812 13.146376 3.409895 10.940148 48 H 9.419704 5.892390 11.023344 3.410797 8.786261 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810994 6.132637 8.076683 7.510989 8.385686 33 H 5.721031 4.889228 6.811818 6.127473 6.989203 34 H 7.010751 6.408467 8.228741 7.720495 8.544554 35 H 6.183969 4.658826 7.121694 5.839237 6.976734 36 H 7.659728 6.338594 8.713605 7.572286 8.678387 37 H 6.511559 5.577245 7.608491 6.821607 7.746673 38 H 6.870231 5.151943 7.714903 6.226466 7.437781 39 H 8.702325 6.877804 9.572997 7.942245 9.238209 40 H 11.146312 10.185172 12.371096 11.508810 12.540436 41 H 11.132322 9.362302 12.046865 10.424754 11.728061 42 H 9.267930 8.513043 10.394532 9.725275 10.605134 43 H 2.929418 4.310468 4.261212 5.311815 5.293564 44 H 9.747178 8.184603 10.470894 9.027845 10.144005 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303214 3.305281 0.000000 34 H 9.906949 2.580049 1.778741 0.000000 35 H 8.216292 3.061735 4.281754 4.724170 0.000000 36 H 9.953345 2.502549 4.741062 4.523079 1.775829 37 H 9.053003 2.485092 4.904463 4.855809 1.774381 38 H 8.601998 4.033102 2.562090 3.473269 3.482402 39 H 10.377898 4.302696 4.507413 4.623818 3.485577 40 H 13.889913 4.520848 6.126348 4.664962 6.461751 41 H 12.858346 5.800984 6.571342 6.164227 5.526212 42 H 11.887147 4.723770 3.643595 2.545260 6.708986 43 H 6.627846 5.173382 4.588811 5.251786 5.931970 44 H 11.133500 6.856814 4.778917 5.183879 7.047006 45 H 4.583455 6.843934 5.938144 7.036839 6.643039 46 H 4.598774 5.559552 4.387174 5.894381 3.816410 47 H 2.672886 8.958301 7.709272 9.076320 8.137512 48 H 2.673323 8.039374 6.611477 8.245452 6.065164 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978965 4.819332 0.000000 39 H 3.120413 4.662399 2.400289 0.000000 40 H 4.973868 6.189569 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736812 2.502194 4.302630 42 H 6.196086 7.014369 4.497942 5.229186 4.223842 43 H 6.849704 5.676356 6.556612 8.259968 9.370432 44 H 7.089801 8.242463 3.651740 4.471456 6.714682 45 H 7.968618 6.711987 7.407895 9.222116 11.204182 46 H 5.511479 4.978143 4.227650 5.849155 9.409797 47 H 9.698648 8.516793 8.751732 10.635864 13.286650 48 H 7.819852 7.242094 6.308647 7.905735 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431055 7.577748 0.000000 44 H 5.418932 4.165960 9.274576 0.000000 45 H 11.589063 9.330022 2.284385 10.237068 0.000000 46 H 8.332390 7.915420 4.775613 7.386113 4.298247 47 H 13.104341 11.234588 4.719097 11.424099 2.460390 48 H 10.350169 10.114474 6.331450 8.976896 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485892 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215059215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672186205 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1515 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001201 -0.000002212 -0.000001142 2 9 0.000000674 -0.000000948 0.000000822 3 9 -0.000000458 0.000000926 0.000002196 4 8 -0.000000424 0.000000740 0.000000540 5 7 0.000000421 -0.000000583 0.000001888 6 7 0.000000454 -0.000000408 -0.000001312 7 7 0.000000386 0.000000790 0.000002642 8 7 0.000000895 0.000000146 0.000003927 9 7 -0.000000509 0.000000878 -0.000002777 10 6 0.000000008 0.000000082 0.000000280 11 6 -0.000000114 -0.000000049 -0.000000568 12 6 0.000000297 -0.000000564 0.000001014 13 6 -0.000000207 0.000000255 0.000001022 14 6 -0.000000313 0.000000504 -0.000001134 15 6 0.000000279 -0.000000025 -0.000000803 16 6 0.000000080 -0.000000250 0.000000995 17 6 -0.000000705 0.000001011 0.000001177 18 6 0.000000316 -0.000000940 -0.000001567 19 6 0.000000227 -0.000000024 0.000001613 20 6 -0.000000729 0.000001265 0.000001626 21 6 0.000000099 -0.000000772 0.000002423 22 6 0.000000837 -0.000000831 -0.000001610 23 6 -0.000000663 0.000000704 0.000001639 24 6 0.000000195 -0.000000444 -0.000001721 25 6 -0.000000831 -0.000000455 0.000002473 26 6 0.000000379 -0.000000786 -0.000002273 27 6 -0.000000358 0.000000369 -0.000001532 28 6 0.000000301 -0.000000482 -0.000002455 29 6 -0.000000538 0.000000714 -0.000001819 30 6 -0.000000168 0.000000283 -0.000002308 31 6 -0.000000614 0.000000532 -0.000002417 32 1 0.000000362 -0.000000630 -0.000000536 33 1 0.000000510 -0.000000683 0.000000731 34 1 0.000000806 -0.000001107 0.000000936 35 1 -0.000000642 0.000000920 -0.000001118 36 1 -0.000000538 0.000000786 -0.000000768 37 1 -0.000000257 0.000000315 -0.000001751 38 1 -0.000000469 0.000000649 0.000001091 39 1 -0.000000946 0.000001434 0.000001076 40 1 0.000000308 -0.000000445 0.000001568 41 1 -0.000001200 0.000001830 0.000001832 42 1 0.000000929 -0.000001232 0.000002554 43 1 0.000001132 -0.000001827 -0.000001849 44 1 -0.000000311 0.000000676 0.000003582 45 1 0.000000841 -0.000001280 -0.000002535 46 1 -0.000000510 0.000000687 -0.000001138 47 1 0.000000458 -0.000000779 -0.000002928 48 1 -0.000000892 0.000001259 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003927 RMS 0.000001223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000547 RMS 0.000000091 Search for a local minimum. Step number 202 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 202 DE= -1.91D-11 DEPred=-2.98D-11 R= 6.42D-01 Trust test= 6.42D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-2.57987524D-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= 2.00982436D-03 Quartic linear search produced a step of -0.30422. Iteration 1 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66185 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 -0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 -0.00000 -0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.800728D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641719 2.626076 2 9 0 -3.561110 -1.002405 1.756598 3 9 0 -6.955648 -0.902776 -1.472377 4 8 0 -0.769952 0.268944 -1.209484 5 7 0 -2.130624 1.985613 0.760057 6 7 0 1.554264 -1.071639 0.258290 7 7 0 -1.849557 2.695013 -0.354491 8 7 0 -3.718485 3.485804 0.630248 9 7 0 8.607271 0.942446 -1.740271 10 6 0 -1.496286 -0.218683 -0.105501 11 6 0 -0.874463 -1.586275 0.302054 12 6 0 -1.374068 0.792767 1.062284 13 6 0 -2.971538 -0.418625 -0.465978 14 6 0 -0.802685 -2.538970 -0.892593 15 6 0 0.487237 -1.411437 0.912914 16 6 0 -3.933904 -0.794988 0.471495 17 6 0 -3.418632 -0.215446 -1.772593 18 6 0 2.653129 -0.967861 1.079333 19 6 0 -5.274815 -0.964060 0.165431 20 6 0 -4.753957 -0.374380 -2.131859 21 6 0 -3.251887 2.459116 1.323189 22 6 0 2.408397 -1.239957 2.402982 23 6 0 -5.662018 -0.746236 -1.150357 24 6 0 3.939745 -0.572672 0.493815 25 6 0 -2.830406 3.583196 -0.386481 26 6 0 5.137030 -0.648934 1.222000 27 6 0 3.977527 -0.103023 -0.828188 28 6 0 6.339025 -0.258878 0.653316 29 6 0 5.174319 0.288209 -1.408362 30 6 0 6.362763 0.213454 -0.667793 31 6 0 7.599858 0.615097 -1.259172 32 1 0 -1.534429 -2.011538 1.065267 33 1 0 -0.322360 1.061080 1.186853 34 1 0 -1.753692 0.384214 1.997445 35 1 0 -0.131603 -2.137474 -1.653269 36 1 0 -1.793621 -2.675200 -1.333717 37 1 0 -0.427009 -3.514976 -0.574543 38 1 0 -0.980846 1.219552 -1.284097 39 1 0 -2.686652 0.069157 -2.520300 40 1 0 -5.989028 -1.252773 0.927830 41 1 0 -5.091587 -0.214720 -3.150120 42 1 0 -3.676768 2.036323 2.222522 43 1 0 3.091390 -1.215945 3.240751 44 1 0 -2.896499 4.326352 -1.168963 45 1 0 5.135864 -1.027461 2.239228 46 1 0 3.050983 -0.047812 -1.389612 47 1 0 7.261746 -0.322113 1.221078 48 1 0 5.196946 0.653458 -2.430154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549449 4.266677 6.301181 0.000000 5 N 4.998503 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330739 8.685754 3.058349 4.814245 7 N 5.872953 4.588792 6.345543 2.789690 1.350727 8 N 7.093363 4.630059 5.844646 4.735678 2.188316 9 N 9.346141 12.809373 15.674217 9.416351 11.074395 10 C 3.816986 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594282 2.913394 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826775 14 C 3.952536 4.121669 6.393139 2.825929 4.996651 15 C 1.749683 4.155505 7.832297 2.984757 4.291445 16 C 5.232140 1.354063 3.594606 3.737410 3.326684 17 C 6.231269 3.618673 3.615665 2.750860 3.594154 18 C 2.537152 6.251132 9.942035 4.299518 5.631095 19 C 6.550696 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562304 21 C 5.881785 3.502227 5.730214 4.167887 1.341102 22 C 1.712962 6.009098 10.139894 5.042677 5.805706 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976360 7.618538 11.076302 5.078463 6.592806 25 C 7.018086 5.114143 6.190375 3.988367 2.087227 26 C 4.704354 8.721719 12.391810 6.453452 7.744225 27 C 4.966226 8.020041 10.981298 4.777270 6.647889 28 C 6.078595 9.989131 13.478928 7.367915 8.762653 29 C 6.285154 9.380319 12.188464 5.947628 7.806754 30 C 6.760329 10.287821 13.389302 7.153470 8.793005 31 C 8.185124 11.673834 14.635988 8.377112 10.031843 32 H 2.798066 2.367219 6.087578 3.310515 4.052878 33 H 3.247177 3.882279 7.411393 2.563250 2.075267 34 H 3.287755 2.290738 6.384070 3.356400 2.058563 35 H 4.398906 4.967605 6.937203 2.528889 5.178810 36 H 4.822861 3.933486 5.459600 3.119506 5.120609 37 H 3.893308 4.644333 7.088923 3.852117 5.911001 38 H 5.147884 4.565160 6.343342 0.976575 2.467267 39 H 6.424912 4.494973 4.501902 2.330643 3.839625 40 H 6.968558 2.577659 2.611100 5.841446 5.040096 41 H 8.343927 5.199874 2.600570 4.761988 5.375710 42 H 5.775816 3.076415 5.748186 4.832378 2.128835 43 H 2.450050 6.819389 11.102009 6.076137 6.608573 44 H 7.960981 6.115248 6.626653 4.581092 3.128377 45 H 4.437414 8.710391 12.648961 6.960814 8.004274 46 H 4.891115 7.384420 10.043430 3.838271 5.966988 47 H 6.783149 10.857431 14.481926 8.412203 9.682704 48 H 7.108833 9.847554 12.289213 6.102603 8.102183 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602348 10.692855 12.806729 0.000000 10 C 3.188375 2.945576 4.382091 10.300610 0.000000 11 C 2.483039 4.439739 5.824273 10.023413 1.556622 12 C 3.563362 2.419066 3.596581 10.368407 1.549739 13 C 4.629673 3.311497 4.123616 11.727965 1.531760 14 C 3.005462 5.364706 6.864316 10.069067 2.546435 15 C 1.297128 4.891815 6.461499 8.860875 2.528674 16 C 5.499270 4.148115 4.289148 12.852691 2.570415 17 C 5.439416 3.597747 4.422987 12.081561 2.544528 18 C 1.375640 5.978853 7.786801 6.859392 4.379811 19 C 6.830557 5.039000 4.737036 14.141385 3.860864 20 C 6.781786 4.584294 4.858236 13.431671 3.839634 21 C 6.057997 2.199269 1.323619 12.341990 3.506265 22 C 2.314645 6.420111 7.938142 7.768878 4.752056 23 C 7.359680 5.197159 4.985784 14.380969 4.327049 24 C 2.448461 6.701747 8.668237 5.391894 5.480413 25 C 6.427173 1.323615 1.353480 11.816377 4.038949 26 C 3.734117 7.904410 9.791138 4.832196 6.778514 27 C 2.826810 6.481382 8.615992 4.833159 5.522525 28 C 4.869350 8.763220 10.732040 3.509612 7.872072 29 C 4.210904 7.499213 9.667601 3.510463 6.815524 30 C 5.062683 8.584783 10.678238 2.592191 7.890981 31 C 6.457320 9.717816 11.828599 1.163398 9.206845 32 H 3.327859 4.926118 5.931283 10.929371 2.141607 33 H 2.988718 2.716212 4.209841 9.397895 2.164735 34 H 4.010828 3.298573 3.917844 11.028676 2.202753 35 H 2.762645 5.290664 7.049924 9.266143 2.817749 36 H 4.039088 5.459048 6.746869 11.019583 2.762499 37 H 3.254066 6.374640 7.829193 10.141289 3.496985 38 H 3.749039 1.948285 4.036742 9.602962 1.929582 39 H 5.196859 3.505222 4.760684 11.354461 2.707597 40 H 7.575114 5.862131 5.262892 14.999657 4.724600 41 H 7.517906 5.176181 5.465389 13.819748 4.711254 42 H 6.393851 3.227006 2.153618 12.953684 3.906308 43 H 3.358371 7.254951 8.677302 7.739133 5.765302 44 H 7.140353 2.102550 2.149265 12.004746 4.873283 45 H 4.093156 8.329484 10.067665 5.636277 7.080769 46 H 2.450300 5.710504 7.898859 5.654725 4.728192 47 H 5.836447 9.726321 11.636786 3.489861 8.858535 48 H 4.844876 7.624273 9.842416 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834936 4.485682 17 C 3.557545 3.637756 1.395858 3.607817 4.888574 18 C 3.664765 4.395272 5.858884 4.277795 2.217102 19 C 4.446224 4.371111 2.449747 4.857952 5.827531 20 C 4.737414 4.794625 2.440110 4.672662 6.149491 21 C 4.802088 2.524083 3.400163 5.990755 5.397273 22 C 3.912929 4.498498 6.152172 4.781140 2.437328 23 C 5.073050 5.064664 2.795423 5.185889 6.520193 24 C 4.923491 5.515813 6.979310 5.317810 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153289 6.670713 8.285601 6.582094 4.722025 27 C 5.198009 5.745946 6.965652 5.365484 4.114062 28 C 7.343009 7.795192 9.378961 7.654586 5.969858 29 C 6.559496 7.017126 8.230594 6.632009 5.499623 30 C 7.520444 7.949046 9.357854 7.679195 6.297676 31 C 8.893682 9.271034 10.651392 8.982497 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185113 2.616071 34 H 2.744124 1.088832 2.862891 4.219210 3.069582 35 H 2.163088 4.183810 3.525526 1.090954 2.737771 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704549 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783055 3.728837 39 H 3.740343 3.883478 2.130571 3.605702 4.904354 40 H 5.163486 5.049769 3.426916 5.645033 6.478226 41 H 5.619858 5.707830 3.426486 5.375244 7.004545 42 H 4.966319 2.862693 3.708390 6.236794 5.562469 43 H 4.949856 5.359194 7.150849 5.830844 3.498379 44 H 6.419632 4.447750 4.797356 7.182832 6.978975 45 H 6.339475 6.861315 8.568476 6.881811 4.849358 46 H 4.542877 5.128299 6.104208 4.615589 3.705927 47 H 8.284964 8.708930 10.371865 8.626536 6.868447 48 H 7.024484 7.442766 8.469444 6.967874 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432160 4.094503 6.831753 4.141349 4.714050 22 C 6.644804 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707784 1.467783 9.228712 9.083718 25 C 4.595903 4.086197 7.275293 5.192040 4.733794 26 C 9.103100 9.074957 2.508353 10.470060 10.447744 27 C 8.047281 7.457058 2.478026 9.345293 8.832440 28 C 10.288515 10.054790 3.777563 11.645453 11.437866 29 C 9.363060 8.615401 3.758024 10.640930 9.976629 30 C 10.408472 9.852930 4.267241 11.726637 11.228112 31 C 11.747817 11.061669 5.696007 13.049154 12.424065 32 H 2.755003 3.850924 4.315680 3.987154 4.823615 33 H 4.123103 4.469312 3.603012 5.447137 5.719567 34 H 2.910732 4.164709 4.700118 4.191947 5.160252 35 H 4.557892 3.809592 4.073063 5.580071 4.970282 36 H 3.372654 2.980548 5.339607 4.158624 3.833326 37 H 4.559698 4.612161 4.325546 5.527744 5.568757 38 H 3.982590 2.870653 4.855549 5.030652 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338943 4.593261 7.099267 3.973371 5.092393 43 H 7.563117 8.277379 2.219312 8.917085 9.545817 44 H 5.476809 4.611391 7.992615 5.951928 5.145309 45 H 9.243355 9.483326 2.740964 10.615407 10.832426 46 H 7.267093 6.483108 2.664671 8.519189 7.846952 47 H 11.230675 11.092517 4.655796 12.597295 12.474856 48 H 9.689684 8.684214 4.627762 10.909225 10.008291 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848514 2.536773 9.743063 0.000000 25 C 2.089060 7.647808 5.229295 7.992566 0.000000 26 C 8.946739 3.031413 11.056988 1.403410 9.163960 27 C 7.966016 3.767658 9.666351 1.403456 7.754436 28 C 9.991087 4.412900 12.145607 2.424964 9.996058 29 C 9.120042 4.950956 10.888656 2.425606 8.716468 30 C 10.072165 5.213356 12.072665 2.799705 9.795339 31 C 11.306165 6.618449 13.332007 4.228497 10.879412 32 H 4.796138 4.234465 4.852522 5.688890 5.923528 33 H 3.248880 3.772370 6.102532 4.616816 3.889311 34 H 2.646588 4.486132 5.144082 5.965883 4.132300 35 H 6.302707 4.869324 5.724854 4.861528 6.450919 36 H 5.962122 5.803430 4.326548 6.374323 6.414025 37 H 6.875398 4.699031 5.950025 5.372809 7.496382 38 H 3.673158 5.579490 5.078935 5.530394 3.132635 39 H 4.561119 7.204999 3.375561 7.307939 4.113676 40 H 4.628863 8.526019 2.163879 9.961498 5.923758 41 H 5.526698 9.388175 2.146381 9.745325 5.212947 42 H 1.080777 6.913452 4.802100 8.234474 3.148975 43 H 7.577617 1.081162 9.804315 2.946042 8.441341 44 H 3.134276 8.478473 5.777508 8.573185 1.081169 45 H 9.129606 2.740628 11.320893 2.164255 9.571518 46 H 7.305488 4.027145 8.744222 2.147714 6.984356 47 H 10.875760 5.078812 13.146378 3.409895 10.940166 48 H 9.419701 5.892387 11.023344 3.410797 8.786259 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810992 6.132639 8.076682 7.510990 8.385686 33 H 5.721042 4.889228 6.811828 6.127475 6.989210 34 H 7.010760 6.408469 8.228750 7.720497 8.544560 35 H 6.183965 4.658830 7.121691 5.839240 6.976734 36 H 7.659724 6.338597 8.713601 7.572289 8.678386 37 H 6.511550 5.577248 7.608484 6.821608 7.746670 38 H 6.870238 5.151943 7.714910 6.226467 7.437786 39 H 8.702325 6.877803 9.572998 7.942245 9.238210 40 H 11.146314 10.185173 12.371099 11.508811 12.540438 41 H 11.132322 9.362301 12.046866 10.424754 11.728062 42 H 9.267939 8.513041 10.394540 9.725275 10.605139 43 H 2.929420 4.310464 4.261213 5.311810 5.293561 44 H 9.747192 8.184603 10.470909 9.027846 10.144015 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303220 3.305281 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216292 3.061735 4.281756 4.724171 0.000000 36 H 9.953345 2.502549 4.741063 4.523079 1.775829 37 H 9.053000 2.485092 4.904463 4.855810 1.774381 38 H 8.602004 4.033102 2.562092 3.473269 3.482402 39 H 10.377899 4.302697 4.507414 4.623818 3.485575 40 H 13.889915 4.520848 6.126348 4.664962 6.461749 41 H 12.858346 5.800984 6.571342 6.164227 5.526209 42 H 11.887152 4.723774 3.643592 2.545260 6.708989 43 H 6.627843 5.173383 4.588794 5.251775 5.931975 44 H 11.133510 6.856812 4.778918 5.183878 7.047002 45 H 4.583456 6.843931 5.938156 7.036851 6.643032 46 H 4.598775 5.559555 4.387169 5.894379 3.816419 47 H 2.672886 8.958300 7.709284 9.076331 8.137507 48 H 2.673323 8.039376 6.611477 8.245453 6.065170 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978965 4.819332 0.000000 39 H 3.120413 4.662399 2.400288 0.000000 40 H 4.973865 6.189568 6.007237 4.954067 0.000000 41 H 4.497762 6.267661 4.736810 2.502194 4.302630 42 H 6.196090 7.014373 4.497943 5.229191 4.223852 43 H 6.849709 5.676367 6.556600 8.259962 9.370430 44 H 7.089797 8.242459 3.651738 4.471449 6.714679 45 H 7.968610 6.711973 7.407903 9.222117 11.204185 46 H 5.511487 4.978151 4.227646 5.849153 9.409797 47 H 9.698643 8.516783 8.751740 10.635866 13.286653 48 H 7.819858 7.242099 6.308647 7.905736 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431050 7.577730 0.000000 44 H 5.418924 4.165960 9.274559 0.000000 45 H 11.589063 9.330034 2.284392 10.237086 0.000000 46 H 8.332389 7.915413 4.775608 7.386104 4.298246 47 H 13.104341 11.234599 4.719099 11.424118 2.460391 48 H 10.350169 10.114471 6.331445 8.976893 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213664365 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670791352 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2422. 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 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2440 935. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000853 -0.000001131 -0.000001151 2 9 0.000000653 -0.000000956 0.000000845 3 9 -0.000000505 0.000000923 0.000002175 4 8 -0.000000486 0.000000616 0.000000460 5 7 0.000000567 -0.000000349 0.000002131 6 7 -0.000000021 0.000000107 -0.000001098 7 7 -0.000000529 -0.000000193 0.000001894 8 7 -0.000000094 -0.000000737 0.000002947 9 7 -0.000000627 0.000000841 -0.000002722 10 6 0.000000070 0.000000058 0.000000470 11 6 0.000000139 -0.000000233 -0.000000472 12 6 0.000000407 -0.000000595 0.000001026 13 6 -0.000000122 0.000000287 0.000000923 14 6 -0.000000375 0.000000488 -0.000001108 15 6 0.000000362 -0.000000848 -0.000001023 16 6 0.000000107 -0.000000212 0.000001083 17 6 -0.000000709 0.000001034 0.000001141 18 6 0.000000414 -0.000000487 -0.000001510 19 6 0.000000076 -0.000000027 0.000001485 20 6 -0.000000812 0.000001254 0.000001654 21 6 0.000000657 -0.000000589 0.000002759 22 6 0.000001006 -0.000001790 -0.000001666 23 6 -0.000000469 0.000000708 0.000001719 24 6 0.000000151 -0.000000314 -0.000001814 25 6 0.000000424 0.000000908 0.000003595 26 6 0.000000444 -0.000000718 -0.000002250 27 6 -0.000000273 0.000000313 -0.000001605 28 6 0.000000289 -0.000000486 -0.000002478 29 6 -0.000000589 0.000000688 -0.000001773 30 6 -0.000000253 0.000000273 -0.000002285 31 6 -0.000000431 0.000000584 -0.000002506 32 1 0.000000393 -0.000000567 -0.000000551 33 1 0.000000466 -0.000000686 0.000000730 34 1 0.000000803 -0.000001113 0.000000910 35 1 -0.000000632 0.000000921 -0.000001141 36 1 -0.000000537 0.000000765 -0.000000803 37 1 -0.000000269 0.000000327 -0.000001780 38 1 -0.000000456 0.000000742 0.000001097 39 1 -0.000000930 0.000001435 0.000001086 40 1 0.000000343 -0.000000446 0.000001592 41 1 -0.000001187 0.000001829 0.000001838 42 1 0.000000897 -0.000001200 0.000002587 43 1 0.000001252 -0.000001944 -0.000001820 44 1 -0.000000386 0.000000669 0.000003538 45 1 0.000000843 -0.000001335 -0.000002488 46 1 -0.000000504 0.000000721 -0.000001145 47 1 0.000000477 -0.000000800 -0.000002908 48 1 -0.000000898 0.000001269 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000439 RMS 0.000000060 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= 2.00D-11 DEPred=-1.80D-11 R=-1.11D+00 Trust test=-1.11D+00 RLast= 6.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.18868213D-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= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003016 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 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-0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-3.321540D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641743 2.626067 2 9 0 -3.561109 -1.002400 1.756599 3 9 0 -6.955651 -0.902759 -1.472371 4 8 0 -0.769953 0.268944 -1.209487 5 7 0 -2.130615 1.985610 0.760065 6 7 0 1.554261 -1.071635 0.258288 7 7 0 -1.849550 2.695015 -0.354481 8 7 0 -3.718483 3.485795 0.630256 9 7 0 8.607266 0.942456 -1.740270 10 6 0 -1.496285 -0.218684 -0.105504 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374061 0.792762 1.062284 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802687 -2.538969 -0.892605 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933904 -0.794982 0.471496 17 6 0 -3.418634 -0.215440 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274816 -0.964049 0.165434 20 6 0 -4.753959 -0.374370 -2.131856 21 6 0 -3.251882 2.459107 1.323194 22 6 0 2.408397 -1.239989 2.402975 23 6 0 -5.662020 -0.746224 -1.150353 24 6 0 3.939742 -0.572672 0.493815 25 6 0 -2.830396 3.583201 -0.386464 26 6 0 5.137019 -0.648877 1.222020 27 6 0 3.977532 -0.103074 -0.828206 28 6 0 6.339014 -0.258819 0.653336 29 6 0 5.174324 0.288160 -1.408380 30 6 0 6.362760 0.213460 -0.667792 31 6 0 7.599854 0.615105 -1.259170 32 1 0 -1.534432 -2.011544 1.065256 33 1 0 -0.322351 1.061073 1.186849 34 1 0 -1.753681 0.384206 1.997445 35 1 0 -0.131602 -2.137471 -1.653279 36 1 0 -1.793623 -2.675194 -1.333732 37 1 0 -0.427015 -3.514977 -0.574559 38 1 0 -0.980843 1.219554 -1.284096 39 1 0 -2.686654 0.069161 -2.520300 40 1 0 -5.989029 -1.252760 0.927834 41 1 0 -5.091591 -0.214708 -3.150117 42 1 0 -3.676765 2.036307 2.222524 43 1 0 3.091391 -1.215997 3.240744 44 1 0 -2.896488 4.326361 -1.168943 45 1 0 5.135848 -1.027359 2.239265 46 1 0 3.050994 -0.047905 -1.389644 47 1 0 7.261728 -0.322010 1.221113 48 1 0 5.196956 0.653368 -2.430186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549455 4.266677 6.301179 0.000000 5 N 4.998507 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330735 8.685753 3.058346 4.814232 7 N 5.872958 4.588787 6.345544 2.789692 1.350728 8 N 7.093367 4.630044 5.844630 4.735674 2.188317 9 N 9.346143 12.809368 15.674214 9.416347 11.074382 10 C 3.816989 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371545 2.395309 3.813932 12 C 3.594285 2.913393 6.360300 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121677 6.393143 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984760 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251129 9.942034 4.299519 5.631088 19 C 6.550694 2.338817 2.347631 4.868723 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881788 3.502212 5.730203 4.167885 1.341102 22 C 1.712962 6.009098 10.139894 5.042686 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618534 11.076301 5.078463 6.592794 25 C 7.018091 5.114137 6.190377 3.988370 2.087228 26 C 4.704354 8.721708 12.391807 6.453444 7.744187 27 C 4.966229 8.020045 10.981300 4.777279 6.647907 28 C 6.078595 9.989121 13.478924 7.367907 8.762618 29 C 6.285157 9.380321 12.188465 5.947634 7.806768 30 C 6.760331 10.287816 13.389300 7.153468 8.792992 31 C 8.185126 11.673829 14.635986 8.377109 10.031830 32 H 2.798065 2.367224 6.087575 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563249 2.075267 34 H 3.287753 2.290738 6.384074 3.356400 2.058564 35 H 4.398902 4.967612 6.937210 2.528889 5.178810 36 H 4.822859 3.933496 5.459605 3.119501 5.120609 37 H 3.893303 4.644339 7.088924 3.852117 5.911001 38 H 5.147889 4.565159 6.343343 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330641 3.839629 40 H 6.968556 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375713 42 H 5.775817 3.076395 5.748170 4.832373 2.128835 43 H 2.450049 6.819390 11.102010 6.076149 6.608586 44 H 7.960987 6.115244 6.626656 4.581094 3.128377 45 H 4.437414 8.710376 12.648957 6.960803 8.004218 46 H 4.891118 7.384431 10.043434 3.838292 5.967035 47 H 6.783150 10.857416 14.481920 8.412191 9.682654 48 H 7.108835 9.847560 12.289215 6.102614 8.102214 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692842 12.806720 0.000000 10 C 3.188369 2.945577 4.382085 10.300605 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563348 2.419066 3.596580 10.368395 1.549739 13 C 4.629669 3.311498 4.123605 11.727961 1.531760 14 C 3.005466 5.364707 6.864310 10.069066 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528674 16 C 5.499268 4.148113 4.289132 12.852686 2.570415 17 C 5.439414 3.597751 4.422978 12.081558 2.544528 18 C 1.375641 5.978848 7.786796 6.859392 4.379809 19 C 6.830555 5.038999 4.737018 14.141381 3.860864 20 C 6.781785 4.584297 4.858225 13.431669 3.839634 21 C 6.057984 2.199269 1.323619 12.341979 3.506261 22 C 2.314645 6.420119 7.938151 7.768882 4.752060 23 C 7.359678 5.197159 4.985768 14.380966 4.327050 24 C 2.448461 6.701737 8.668229 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816363 4.038951 26 C 3.734121 7.904373 9.791099 4.832196 6.778503 27 C 2.826804 6.481404 8.616017 4.833160 5.522530 28 C 4.869352 8.763184 10.732004 3.509612 7.872061 29 C 4.210900 7.499230 9.667622 3.510463 6.815526 30 C 5.062683 8.584772 10.678228 2.592191 7.890976 31 C 6.457319 9.717804 11.828590 1.163398 9.206839 32 H 3.327859 4.926119 5.931276 10.929370 2.141607 33 H 2.988702 2.716211 4.209844 9.397881 2.164734 34 H 4.010813 3.298573 3.917845 11.028662 2.202753 35 H 2.762648 5.290666 7.049920 9.266140 2.817749 36 H 4.039091 5.459048 6.746860 11.019581 2.762498 37 H 3.254076 6.374641 7.829186 10.141293 3.496985 38 H 3.749032 1.948287 4.036740 9.602953 1.929582 39 H 5.196857 3.505229 4.760679 11.354459 2.707596 40 H 7.575112 5.862128 5.262873 14.999653 4.724601 41 H 7.517905 5.176186 5.465379 13.819747 4.711254 42 H 6.393838 3.227006 2.153619 12.953674 3.906302 43 H 3.358371 7.254967 8.677320 7.739140 5.765308 44 H 7.140343 2.102550 2.149266 12.004732 4.873285 45 H 4.093165 8.329427 10.067604 5.636276 7.080754 46 H 2.450288 5.710561 7.898915 5.654725 4.728206 47 H 5.836451 9.726270 11.636732 3.489861 8.858521 48 H 4.844869 7.624311 9.842459 3.491385 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888573 18 C 3.664766 4.395264 5.858882 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794627 2.440110 4.672663 6.149490 21 C 4.802083 2.524083 3.400154 5.990750 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979307 5.317812 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135270 26 C 6.153293 6.670682 8.285593 6.582112 4.722028 27 C 5.198003 5.745957 6.965655 5.365467 4.114059 28 C 7.343012 7.795164 9.378953 7.654601 5.969861 29 C 6.559490 7.017132 8.230596 6.631994 5.499621 30 C 7.520443 7.949034 9.357851 7.679195 6.297676 31 C 8.893681 9.271022 10.651388 8.982497 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728838 39 H 3.740340 3.883479 2.130571 3.605698 4.904353 40 H 5.163489 5.049769 3.426916 5.645040 6.478225 41 H 5.619856 5.707832 3.426486 5.375244 7.004545 42 H 4.966312 2.862693 3.708377 6.236787 5.562463 43 H 4.949856 5.359204 7.150853 5.830838 3.498378 44 H 6.419633 4.447750 4.797358 7.182835 6.978976 45 H 6.339485 6.861271 8.568466 6.881844 4.849366 46 H 4.542867 5.128332 6.104219 4.615551 3.705920 47 H 8.284968 8.708892 10.371854 8.626559 6.868451 48 H 7.024476 7.442785 8.469449 6.967847 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750251 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094497 6.831746 4.141336 4.714043 22 C 6.644805 7.241503 1.373309 8.007153 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707783 1.467784 9.228710 9.083717 25 C 4.595902 4.086203 7.275287 5.192039 4.733800 26 C 9.103092 9.074953 2.508353 10.470053 10.447741 27 C 8.047284 7.457061 2.478027 9.345295 8.832443 28 C 10.288507 10.054784 3.777563 11.645447 11.437862 29 C 9.363062 8.615403 3.758024 10.640932 9.976631 30 C 10.408468 9.852928 4.267242 11.726634 11.228111 31 C 11.747813 11.061667 5.696007 13.049151 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910735 4.164712 4.700105 4.191950 5.160256 35 H 4.557899 3.809595 4.073063 5.580079 4.970287 36 H 3.372662 2.980545 5.339608 4.158632 3.833326 37 H 4.559702 4.612159 4.325551 5.527748 5.568756 38 H 3.982590 2.870655 4.855547 5.030652 4.182786 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338924 4.593251 7.099260 3.973351 5.092381 43 H 7.563118 8.277384 2.219313 8.917086 9.545821 44 H 5.476807 4.611397 7.992610 5.951927 5.145315 45 H 9.243344 9.483321 2.740965 10.615399 10.832423 46 H 7.267102 6.483117 2.664670 8.519196 7.846959 47 H 11.230664 11.092510 4.655797 12.597286 12.474851 48 H 9.689689 8.684218 4.627762 10.909229 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711830 8.831851 0.000000 24 C 7.848504 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229297 7.992555 0.000000 26 C 8.946702 3.031410 11.056983 1.403410 9.163919 27 C 7.966036 3.767664 9.666354 1.403456 7.754460 28 C 9.991052 4.412899 12.145603 2.424964 9.996018 29 C 9.120058 4.950961 10.888658 2.425607 8.716487 30 C 10.072155 5.213359 12.072663 2.799705 9.795326 31 C 11.306154 6.618452 13.332005 4.228497 10.879398 32 H 4.796132 4.234465 4.852519 5.688891 5.923528 33 H 3.248883 3.772378 6.102532 4.616802 3.889310 34 H 2.646589 4.486130 5.144086 5.965869 4.132301 35 H 6.302704 4.869319 5.724860 4.861528 6.450923 36 H 5.962116 5.803427 4.326552 6.374324 6.414026 37 H 6.875393 4.699026 5.950027 5.372816 7.496383 38 H 3.673156 5.579498 5.078936 5.530389 3.132638 39 H 4.561116 7.205003 3.375561 7.307939 4.113685 40 H 4.628848 8.526018 2.163879 9.961496 5.923754 41 H 5.526692 9.388177 2.146381 9.745325 5.212955 42 H 1.080777 6.913457 4.802085 8.234464 3.148975 43 H 7.577632 1.081162 9.804317 2.946045 8.441357 44 H 3.134277 8.478482 5.777510 8.573175 1.081169 45 H 9.129548 2.740620 11.320888 2.164256 9.571455 46 H 7.305536 4.027153 8.744228 2.147713 6.984415 47 H 10.875709 5.078810 13.146372 3.409895 10.940107 48 H 9.419736 5.892394 11.023348 3.410798 8.786302 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721004 4.889242 6.811794 6.127482 6.989195 34 H 7.010727 6.408475 8.228719 7.720500 8.544545 35 H 6.183981 4.658809 7.121704 5.839222 6.976733 36 H 7.659741 6.338580 8.713615 7.572273 8.678386 37 H 6.511582 5.577227 7.608510 6.821591 7.746675 38 H 6.870217 5.151957 7.714890 6.226477 7.437779 39 H 8.702321 6.877807 9.572994 7.942247 9.238208 40 H 11.146307 10.185175 12.371092 11.508813 12.540435 41 H 11.132320 9.362304 12.046864 10.424756 11.728061 42 H 9.267903 8.513059 10.394507 9.725289 10.605129 43 H 2.929414 4.310475 4.261211 5.311821 5.293567 44 H 9.747150 8.184629 10.470867 9.027868 10.144002 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305283 0.000000 34 H 9.906941 2.580051 1.778741 0.000000 35 H 8.216289 3.061735 4.281752 4.724170 0.000000 36 H 9.953343 2.502550 4.741061 4.523081 1.775829 37 H 9.053005 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033101 2.562089 3.473269 3.482402 39 H 10.377897 4.302692 4.507413 4.623821 3.485576 40 H 13.889912 4.520849 6.126349 4.664965 6.461757 41 H 12.858345 5.800980 6.571343 6.164230 5.526213 42 H 11.887142 4.723765 3.643597 2.545261 6.708983 43 H 6.627850 5.173382 4.588809 5.251778 5.931969 44 H 11.133497 6.856812 4.778916 5.183879 7.047007 45 H 4.583455 6.843942 5.938103 7.036803 6.643062 46 H 4.598775 5.559545 4.387210 5.894404 3.816374 47 H 2.672886 8.958306 7.709238 9.076290 8.137528 48 H 2.673323 8.039369 6.611499 8.245467 6.065138 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662395 2.400291 0.000000 40 H 4.973875 6.189573 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736813 2.502194 4.302630 42 H 6.196082 7.014365 4.497941 5.229184 4.223831 43 H 6.849704 5.676357 6.556613 8.259968 9.370429 44 H 7.089798 8.242462 3.651740 4.471460 6.714675 45 H 7.968641 6.712026 7.407874 9.222112 11.204176 46 H 5.511451 4.978102 4.227683 5.849162 9.409804 47 H 9.698665 8.516822 8.751712 10.635859 13.286643 48 H 7.819829 7.242065 6.308668 7.905740 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431054 7.577744 0.000000 44 H 5.418933 4.165960 9.274576 0.000000 45 H 11.589061 9.329978 2.284370 10.237022 0.000000 46 H 8.332394 7.915456 4.775622 7.386166 4.298246 47 H 13.104338 11.234551 4.719092 11.424057 2.460390 48 H 10.350172 10.114503 6.331459 8.976940 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628938 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217960000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675086866 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 390. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 390. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001218 -0.000002148 -0.000001141 2 9 0.000000684 -0.000000953 0.000000819 3 9 -0.000000654 0.000000903 0.000002135 4 8 -0.000000377 0.000000757 0.000000461 5 7 0.000000024 -0.000000487 0.000001687 6 7 0.000000551 -0.000000430 -0.000001250 7 7 0.000000614 0.000000867 0.000002811 8 7 0.000000959 0.000000364 0.000004085 9 7 -0.000000675 0.000000822 -0.000002682 10 6 -0.000000214 0.000000088 0.000000486 11 6 -0.000000036 -0.000000085 -0.000000716 12 6 0.000000410 -0.000000575 0.000000929 13 6 -0.000000242 0.000000306 0.000000871 14 6 -0.000000359 0.000000492 -0.000001084 15 6 0.000000192 -0.000000005 -0.000000753 16 6 0.000000292 -0.000000216 0.000001012 17 6 -0.000000595 0.000001018 0.000001308 18 6 0.000000368 -0.000000916 -0.000001497 19 6 0.000000001 -0.000000038 0.000001490 20 6 -0.000000768 0.000001252 0.000001587 21 6 0.000000330 -0.000000922 0.000002420 22 6 0.000000804 -0.000000835 -0.000001668 23 6 -0.000000379 0.000000724 0.000001792 24 6 0.000000185 -0.000000470 -0.000001741 25 6 -0.000000916 -0.000000833 0.000002350 26 6 0.000000309 -0.000000746 -0.000002367 27 6 -0.000000366 0.000000312 -0.000001336 28 6 0.000000190 -0.000000598 -0.000002323 29 6 -0.000000708 0.000000757 -0.000001905 30 6 -0.000000341 0.000000217 -0.000002166 31 6 -0.000000082 0.000000712 -0.000002721 32 1 0.000000362 -0.000000643 -0.000000461 33 1 0.000000509 -0.000000664 0.000000750 34 1 0.000000745 -0.000001120 0.000000914 35 1 -0.000000646 0.000000924 -0.000001108 36 1 -0.000000529 0.000000770 -0.000000785 37 1 -0.000000247 0.000000287 -0.000001783 38 1 -0.000000461 0.000000707 0.000001066 39 1 -0.000000977 0.000001441 0.000001092 40 1 0.000000344 -0.000000451 0.000001604 41 1 -0.000001192 0.000001830 0.000001835 42 1 0.000000866 -0.000001218 0.000002550 43 1 0.000001124 -0.000001820 -0.000001885 44 1 -0.000000342 0.000000711 0.000003581 45 1 0.000000878 -0.000001341 -0.000002542 46 1 -0.000000502 0.000000756 -0.000001179 47 1 0.000000520 -0.000000818 -0.000002926 48 1 -0.000000868 0.000001316 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004085 RMS 0.000001230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000709 RMS 0.000000105 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= -6.18D-11 DEPred=-3.32D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.93952025D-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= 2.00982435D-03 Quartic linear search produced a step of -0.15887. Iteration 1 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26737 A6 1.95590 -0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 -0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 -0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 -0.00000 0.00000 0.00000 1.88278 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89660 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89407 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 -0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 -0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 -0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 -0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 -0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 0.00000 -0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 -0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 -0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 -0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 -0.00000 0.00000 0.00000 2.09465 A84 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 -0.00000 0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 -0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 -0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 -0.00000 0.00000 0.00000 1.34439 D8 3.00523 -0.00000 -0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 -0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13422 D13 1.94365 0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26060 0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99269 -0.00000 -0.00000 0.00000 0.00000 -2.99269 D19 0.15680 0.00000 -0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 -0.00000 -0.00001 -0.00001 -0.00432 D21 3.12541 -0.00000 -0.00000 0.00000 0.00000 3.12541 D22 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D23 -3.12733 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00237 0.00000 0.00000 0.00001 0.00002 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00000 0.00001 0.00001 0.01807 D27 -3.13185 0.00000 0.00000 0.00000 0.00001 -3.13184 D28 -0.00968 -0.00000 -0.00000 -0.00002 -0.00002 -0.00970 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 -0.00000 0.00001 0.00001 -0.93114 D31 1.22560 -0.00000 -0.00000 0.00001 0.00001 1.22561 D32 -3.00741 0.00000 -0.00000 0.00001 0.00001 -3.00740 D33 -3.00153 0.00000 -0.00000 0.00001 0.00001 -3.00152 D34 -0.84478 -0.00000 -0.00000 0.00001 0.00001 -0.84477 D35 1.20540 0.00000 -0.00000 0.00001 0.00001 1.20541 D36 1.17421 0.00000 -0.00000 0.00001 0.00001 1.17422 D37 -2.95222 -0.00000 -0.00000 0.00001 0.00001 -2.95221 D38 -0.90204 0.00000 -0.00000 0.00001 0.00001 -0.90204 D39 1.23886 -0.00000 -0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 -0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 -0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 0.00000 -0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 -0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 -0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 -0.00000 -0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 -0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 -0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 -0.00000 -0.00000 0.00000 0.00000 -3.05334 D49 0.07810 0.00000 -0.00000 0.00000 0.00000 0.07811 D50 1.15974 0.00000 -0.00000 0.00000 -0.00000 1.15974 D51 -1.99200 0.00000 -0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 -0.00000 -0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 -0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 -0.00000 0.00001 0.00001 1.11599 D55 -0.98224 0.00000 -0.00000 0.00001 0.00001 -0.98224 D56 -3.07519 0.00000 -0.00000 0.00001 0.00001 -3.07519 D57 -1.05220 -0.00000 -0.00000 0.00000 0.00000 -1.05219 D58 3.13276 -0.00000 -0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 -0.00000 0.00000 0.00000 1.03982 D60 -3.12131 0.00000 -0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 -0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 -0.00000 0.00001 0.00000 -1.02929 D63 1.88128 0.00000 -0.00000 0.00003 0.00003 1.88131 D64 -1.24755 -0.00000 -0.00000 0.00002 0.00001 -1.24753 D65 -2.23667 0.00000 -0.00000 0.00003 0.00003 -2.23664 D66 0.91769 -0.00000 -0.00000 0.00002 0.00002 0.91770 D67 -0.15296 0.00000 -0.00000 0.00003 0.00003 -0.15293 D68 3.00140 -0.00000 -0.00000 0.00002 0.00001 3.00141 D69 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 -0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 -0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12595 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 0.00000 0.00001 -0.00006 -0.00005 -2.96459 D90 0.17931 0.00000 0.00001 -0.00005 -0.00005 0.17926 D91 0.19232 0.00000 0.00001 -0.00006 -0.00005 0.19227 D92 -2.94702 0.00000 0.00001 -0.00006 -0.00005 -2.94706 D93 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 -0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 0.00000 0.00000 -0.00001 -0.00000 0.02350 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 -0.00000 -0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 -0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 0.00001 0.00000 3.12440 D112 -0.01080 -0.00000 -0.00000 0.00000 0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-9.460681D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641802 2.626051 2 9 0 -3.561100 -1.002394 1.756604 3 9 0 -6.955661 -0.902747 -1.472346 4 8 0 -0.769958 0.268940 -1.209500 5 7 0 -2.130600 1.985611 0.760060 6 7 0 1.554258 -1.071635 0.258284 7 7 0 -1.849534 2.695016 -0.354485 8 7 0 -3.718463 3.485801 0.630257 9 7 0 8.607260 0.942486 -1.740254 10 6 0 -1.496284 -0.218686 -0.105512 11 6 0 -0.874468 -1.586283 0.302034 12 6 0 -1.374049 0.792760 1.062276 13 6 0 -2.971540 -0.418619 -0.465977 14 6 0 -0.802692 -2.538971 -0.892619 15 6 0 0.487233 -1.411458 0.912898 16 6 0 -3.933902 -0.794975 0.471503 17 6 0 -3.418643 -0.215438 -1.772589 18 6 0 2.653124 -0.967881 1.079329 19 6 0 -5.274816 -0.964040 0.165449 20 6 0 -4.753971 -0.374364 -2.131845 21 6 0 -3.251865 2.459110 1.323193 22 6 0 2.408395 -1.240026 2.402968 23 6 0 -5.662028 -0.746215 -1.150336 24 6 0 3.939739 -0.572675 0.493818 25 6 0 -2.830384 3.583198 -0.386472 26 6 0 5.137009 -0.648840 1.222037 27 6 0 3.977534 -0.103106 -0.828213 28 6 0 6.339003 -0.258775 0.653356 29 6 0 5.174324 0.288137 -1.408384 30 6 0 6.362755 0.213475 -0.667783 31 6 0 7.599848 0.615128 -1.259157 32 1 0 -1.534437 -2.011549 1.065242 33 1 0 -0.322337 1.061065 1.186834 34 1 0 -1.753665 0.384205 1.997439 35 1 0 -0.131601 -2.137475 -1.653289 36 1 0 -1.793627 -2.675188 -1.333750 37 1 0 -0.427027 -3.514982 -0.574574 38 1 0 -0.980842 1.219551 -1.284105 39 1 0 -2.686667 0.069160 -2.520301 40 1 0 -5.989026 -1.252748 0.927853 41 1 0 -5.091609 -0.214703 -3.150104 42 1 0 -3.676745 2.036313 2.222525 43 1 0 3.091389 -1.216052 3.240737 44 1 0 -2.896477 4.326356 -1.168951 45 1 0 5.135835 -1.027294 2.239292 46 1 0 3.051001 -0.047964 -1.389661 47 1 0 7.261713 -0.321935 1.221145 48 1 0 5.196961 0.653323 -2.430197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766251 4.686053 0.000000 4 O 4.549477 4.266678 6.301180 0.000000 5 N 4.998537 3.459422 6.050410 2.945755 0.000000 6 N 2.562240 5.330726 8.685754 3.058350 4.814219 7 N 5.872990 4.588790 6.345553 2.789692 1.350728 8 N 7.093397 4.630045 5.844634 4.735671 2.188316 9 N 9.346145 12.809354 15.674220 9.416346 11.074353 10 C 3.817005 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110417 6.371543 2.395310 3.813932 12 C 3.594314 2.913393 6.360302 2.408377 1.444506 13 C 4.996798 2.372391 4.137678 2.423330 2.826777 14 C 3.952521 4.121682 6.393148 2.825924 4.996651 15 C 1.749683 4.155499 7.832295 2.984768 4.291443 16 C 5.232140 1.354063 3.594606 3.737410 3.326683 17 C 6.231277 3.618673 3.615665 2.750859 3.594160 18 C 2.537153 6.251118 9.942034 4.299529 5.631080 19 C 6.550691 2.338817 2.347631 4.868724 4.352022 20 C 7.391098 4.115507 2.358297 4.139677 4.562310 21 C 5.881817 3.502211 5.730203 4.167882 1.341102 22 C 1.712961 6.009087 10.139890 5.042701 5.805718 23 C 7.502191 3.595806 1.342267 4.996638 4.856281 24 C 3.976362 7.618521 11.076303 5.078469 6.592778 25 C 7.018124 5.114134 6.190374 3.988362 2.087227 26 C 4.704354 8.721689 12.391806 6.453445 7.744152 27 C 4.966231 8.020037 10.981306 4.777287 6.647905 28 C 6.078595 9.989102 13.478924 7.367906 8.762581 29 C 6.285159 9.380312 12.188471 5.947639 7.806758 30 C 6.760332 10.287802 13.389304 7.153469 8.792967 31 C 8.185128 11.673815 14.635991 8.377109 10.031803 32 H 2.798062 2.367222 6.087567 3.310515 4.052879 33 H 3.247224 3.882279 7.411395 2.563248 2.075267 34 H 3.287776 2.290738 6.384075 3.356400 2.058564 35 H 4.398891 4.967619 6.937225 2.528890 5.178811 36 H 4.822849 3.933508 5.459611 3.119491 5.120609 37 H 3.893281 4.644341 7.088923 3.852117 5.911001 38 H 5.147915 4.565160 6.343347 0.976575 2.467267 39 H 6.424923 4.494972 4.501902 2.330641 3.839631 40 H 6.968550 2.577659 2.611099 5.841445 5.040096 41 H 8.343931 5.199874 2.600570 4.761987 5.375717 42 H 5.775843 3.076394 5.748168 4.832371 2.128835 43 H 2.450048 6.819378 11.102005 6.076167 6.608598 44 H 7.961019 6.115241 6.626654 4.581087 3.128377 45 H 4.437413 8.710355 12.648954 6.960802 8.004173 46 H 4.891121 7.384429 10.043444 3.838308 5.967052 47 H 6.783149 10.857395 14.481918 8.412188 9.682608 48 H 7.108838 9.847554 12.289225 6.102620 8.102214 6 7 8 9 10 6 N 0.000000 7 N 5.113603 0.000000 8 N 6.979267 2.255649 0.000000 9 N 7.602346 10.692813 12.806686 0.000000 10 C 3.188366 2.945578 4.382083 10.300597 0.000000 11 C 2.483039 4.439740 5.824266 10.023411 1.556622 12 C 3.563334 2.419065 3.596580 10.368371 1.549739 13 C 4.629668 3.311503 4.123605 11.727958 1.531760 14 C 3.005472 5.364707 6.864309 10.069072 2.546435 15 C 1.297128 4.891816 6.461494 8.860875 2.528676 16 C 5.499263 4.148118 4.289133 12.852679 2.570415 17 C 5.439418 3.597758 4.422977 12.081563 2.544528 18 C 1.375640 5.978843 7.786788 6.859393 4.379809 19 C 6.830552 5.039006 4.737020 14.141378 3.860864 20 C 6.781789 4.584306 4.858226 13.431676 3.839634 21 C 6.057970 2.199269 1.323619 12.341948 3.506259 22 C 2.314644 6.420130 7.938157 7.768884 4.752066 23 C 7.359679 5.197168 4.985771 14.380969 4.327050 24 C 2.448460 6.701723 8.668211 5.391896 5.480406 25 C 6.427150 1.323615 1.353480 11.816335 4.038945 26 C 3.734124 7.904339 9.791059 4.832196 6.778495 27 C 2.826799 6.481406 8.616017 4.833160 5.522530 28 C 4.869354 8.763148 10.731962 3.509613 7.872053 29 C 4.210895 7.499223 9.667614 3.510464 6.815523 30 C 5.062682 8.584747 10.678201 2.592191 7.890970 31 C 6.457318 9.717776 11.828559 1.163398 9.206832 32 H 3.327860 4.926121 5.931276 10.929370 2.141606 33 H 2.988683 2.716208 4.209844 9.397851 2.164734 34 H 4.010796 3.298573 3.917846 11.028635 2.202754 35 H 2.762652 5.290667 7.049921 9.266143 2.817752 36 H 4.039094 5.459045 6.746859 11.019585 2.762496 37 H 3.254088 6.374641 7.829185 10.141310 3.496985 38 H 3.749030 1.948286 4.036736 9.602944 1.929582 39 H 5.196864 3.505235 4.760678 11.354468 2.707596 40 H 7.575107 5.862135 5.262876 14.999646 4.724601 41 H 7.517911 5.176196 5.465381 13.819760 4.711254 42 H 6.393823 3.227006 2.153618 12.953642 3.906300 43 H 3.358371 7.254984 8.677333 7.739146 5.765316 44 H 7.140332 2.102550 2.149266 12.004704 4.873279 45 H 4.093171 8.329384 10.067552 5.636276 7.080745 46 H 2.450278 5.710584 7.898937 5.654725 4.728212 47 H 5.836454 9.726223 11.636678 3.489862 8.858510 48 H 4.844863 7.624315 9.842463 3.491386 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904931 3.062976 0.000000 15 C 1.502647 2.888816 3.853587 2.488992 0.000000 16 C 3.164652 3.069652 1.395225 3.834948 4.485678 17 C 3.557542 3.637758 1.395858 3.607819 4.888576 18 C 3.664766 4.395256 5.858883 4.277799 2.217103 19 C 4.446224 4.371112 2.449747 4.857963 5.827526 20 C 4.737411 4.794628 2.440110 4.672666 6.149491 21 C 4.802081 2.524083 3.400152 5.990750 5.397267 22 C 3.912928 4.498506 6.152175 4.781133 2.437327 23 C 5.073049 5.064667 2.795423 5.185898 6.520191 24 C 4.923491 5.515786 6.979306 5.317817 3.577567 25 C 5.569845 3.465015 4.005094 6.469054 6.135269 26 C 6.153297 6.670653 8.285588 6.582128 4.722031 27 C 5.197999 5.745952 6.965658 5.365459 4.114056 28 C 7.343015 7.795134 9.378948 7.654615 5.969862 29 C 6.559486 7.017121 8.230598 6.631988 5.499618 30 C 7.520443 7.949013 9.357848 7.679201 6.297675 31 C 8.893680 9.270999 10.651385 8.982503 7.708059 32 H 1.094942 2.808893 2.635778 2.155654 2.114347 33 H 2.845377 1.092520 3.455362 4.185108 2.616069 34 H 2.744122 1.088832 2.862894 4.219211 3.069569 35 H 2.163088 4.183807 3.525540 1.090954 2.737768 36 H 2.169414 4.235994 2.689352 1.093208 3.441912 37 H 2.165300 4.704547 4.009215 1.093104 2.733726 38 H 3.224881 2.417078 2.704776 3.783052 3.728844 39 H 3.740339 3.883480 2.130570 3.605698 4.904358 40 H 5.163487 5.049770 3.426916 5.645046 6.478220 41 H 5.619854 5.707834 3.426487 5.375246 7.004547 42 H 4.966311 2.862693 3.708375 6.236788 5.562460 43 H 4.949855 5.359212 7.150856 5.830833 3.498378 44 H 6.419628 4.447748 4.797353 7.182827 6.978975 45 H 6.339493 6.861235 8.568459 6.881870 4.849371 46 H 4.542858 5.128340 6.104226 4.615529 3.705914 47 H 8.284973 8.708856 10.371846 8.626579 6.868454 48 H 7.024469 7.442780 8.469453 6.967834 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617270 6.750257 0.000000 19 C 1.385750 2.785996 7.980440 0.000000 20 C 2.761675 1.391914 8.094996 2.428283 0.000000 21 C 3.432146 4.094495 6.831737 4.141335 4.714042 22 C 6.644799 7.241508 1.373309 8.007146 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876810 7.707789 1.467783 9.228706 9.083723 25 C 4.595897 4.086196 7.275284 5.192035 4.733795 26 C 9.103081 9.074955 2.508354 10.470044 10.447744 27 C 8.047283 7.457071 2.478026 9.345296 8.832453 28 C 10.288496 10.054787 3.777564 11.645438 11.437866 29 C 9.363060 8.615412 3.758024 10.640931 9.976641 30 C 10.408462 9.852934 4.267243 11.726630 11.228118 31 C 11.747806 11.061672 5.696008 13.049147 12.424070 32 H 2.754997 3.850914 4.315681 3.987147 4.823603 33 H 4.123104 4.469313 3.602992 5.447139 5.719569 34 H 2.910735 4.164713 4.700091 4.191951 5.160257 35 H 4.557909 3.809607 4.073063 5.580091 4.970300 36 H 3.372672 2.980542 5.339610 4.158642 3.833326 37 H 4.559702 4.612158 4.325557 5.527748 5.568754 38 H 3.982592 2.870659 4.855552 5.030655 4.182790 39 H 3.354581 1.084370 6.522742 3.870306 2.149735 40 H 2.154378 3.869789 8.648170 1.083839 3.414479 41 H 3.846172 2.167109 8.856425 3.404109 1.084593 42 H 3.338922 4.593249 7.099248 3.973350 5.092378 43 H 7.563113 8.277390 2.219313 8.917078 9.545824 44 H 5.476804 4.611391 7.992608 5.951925 5.145311 45 H 9.243331 9.483322 2.740966 10.615388 10.832424 46 H 7.267105 6.483130 2.664670 8.519201 7.846972 47 H 11.230651 11.092511 4.655798 12.597275 12.474853 48 H 9.689689 8.684229 4.627762 10.909232 10.008307 21 22 23 24 25 21 C 0.000000 22 C 6.847486 0.000000 23 C 4.711830 8.831848 0.000000 24 C 7.848486 2.536775 9.743063 0.000000 25 C 2.089060 7.647828 5.229293 7.992543 0.000000 26 C 8.946664 3.031408 11.056981 1.403410 9.163886 27 C 7.966034 3.767667 9.666359 1.403456 7.754464 28 C 9.991012 4.412899 12.145602 2.424965 9.995982 29 C 9.120049 4.950964 10.888663 2.425607 8.716483 30 C 10.072128 5.213361 12.072665 2.799706 9.795303 31 C 11.306125 6.618455 13.332008 4.228498 10.879373 32 H 4.796133 4.234463 4.852511 5.688891 5.923524 33 H 3.248885 3.772387 6.102534 4.616781 3.889311 34 H 2.646591 4.486126 5.144087 5.965848 4.132301 35 H 6.302704 4.869314 5.724874 4.861530 6.450919 36 H 5.962115 5.803425 4.326558 6.374327 6.414015 37 H 6.875391 4.699021 5.950026 5.372828 7.496377 38 H 3.673153 5.579513 5.078940 5.530389 3.132631 39 H 4.561113 7.205013 3.375561 7.307949 4.113677 40 H 4.628848 8.526008 2.163879 9.961488 5.923752 41 H 5.526691 9.388182 2.146381 9.745335 5.212950 42 H 1.080777 6.913457 4.802083 8.234444 3.148975 43 H 7.577642 1.081162 9.804314 2.946047 8.441376 44 H 3.134277 8.478496 5.777507 8.573165 1.081169 45 H 9.129499 2.740615 11.320884 2.164256 9.571411 46 H 7.305553 4.027157 8.744238 2.147713 6.984441 47 H 10.875658 5.078808 13.146369 3.409896 10.940060 48 H 9.419737 5.892398 11.023356 3.410798 8.786310 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.811002 6.132630 8.076690 7.510982 8.385686 33 H 5.720968 4.889233 6.811757 6.127468 6.989168 34 H 7.010693 6.408465 8.228685 7.720485 8.544520 35 H 6.183995 4.658798 7.121716 5.839214 6.976736 36 H 7.659755 6.338570 8.713628 7.572265 8.678389 37 H 6.511611 5.577221 7.608538 6.821590 7.746690 38 H 6.870206 5.151966 7.714877 6.226479 7.437772 39 H 8.702329 6.877820 9.573002 7.942260 9.238218 40 H 11.146296 10.185174 12.371080 11.508810 12.540428 41 H 11.132328 9.362317 12.046872 10.424769 11.728073 42 H 9.267863 8.513055 10.394466 9.725278 10.605101 43 H 2.929410 4.310482 4.261210 5.311829 5.293572 44 H 9.747118 8.184636 10.470832 9.027866 10.143980 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396093 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303177 3.305288 0.000000 34 H 9.906914 2.580056 1.778741 0.000000 35 H 8.216293 3.061734 4.281745 4.724169 0.000000 36 H 9.953346 2.502551 4.741057 4.523085 1.775829 37 H 9.053021 2.485089 4.904460 4.855809 1.774381 38 H 8.601987 4.033101 2.562087 3.473268 3.482403 39 H 10.377907 4.302686 4.507414 4.623821 3.485586 40 H 13.889905 4.520843 6.126350 4.664966 6.461769 41 H 12.858358 5.800971 6.571344 6.164232 5.526227 42 H 11.887111 4.723767 3.643599 2.545263 6.708985 43 H 6.627855 5.173380 4.588824 5.251777 5.931962 44 H 11.133471 6.856808 4.778917 5.183879 7.047002 45 H 4.583455 6.843951 5.938060 7.036763 6.643084 46 H 4.598775 5.559537 4.387218 5.894407 3.816348 47 H 2.672886 8.958312 7.709195 9.076250 8.137546 48 H 2.673324 8.039362 6.611491 8.245458 6.065123 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978954 4.819331 0.000000 39 H 3.120396 4.662393 2.400295 0.000000 40 H 4.973888 6.189574 6.007240 4.954067 0.000000 41 H 4.497757 6.267657 4.736817 2.502194 4.302630 42 H 6.196085 7.014364 4.497938 5.229182 4.223830 43 H 6.849700 5.676348 6.556632 8.259979 9.370417 44 H 7.089785 8.242455 3.651734 4.471452 6.714674 45 H 7.968665 6.712068 7.407859 9.222119 11.204161 46 H 5.511428 4.978077 4.227705 5.849179 9.409806 47 H 9.698684 8.516858 8.751695 10.635866 13.286629 48 H 7.819814 7.242054 6.308675 7.905754 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994502 0.000000 43 H 10.431059 7.577748 0.000000 44 H 5.418929 4.165960 9.274598 0.000000 45 H 11.589068 9.329927 2.284355 10.236978 0.000000 46 H 8.332410 7.915470 4.775630 7.386196 4.298246 47 H 13.104346 11.234499 4.719089 11.424010 2.460389 48 H 10.350188 10.114501 6.331468 8.976951 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215904953 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673032284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 -0.000003 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2027 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000762 -0.000000751 -0.000001245 2 9 0.000000669 -0.000000942 0.000000813 3 9 -0.000000574 0.000000916 0.000002132 4 8 -0.000000394 0.000000555 0.000000537 5 7 0.000000303 -0.000000339 0.000002087 6 7 -0.000000441 -0.000000141 -0.000001023 7 7 -0.000000705 -0.000000418 0.000001794 8 7 -0.000000306 -0.000000908 0.000002816 9 7 -0.000000845 0.000000768 -0.000002605 10 6 -0.000000062 0.000000060 0.000000583 11 6 0.000000320 -0.000000215 -0.000000470 12 6 0.000000617 -0.000000746 0.000001028 13 6 -0.000000109 0.000000333 0.000000940 14 6 -0.000000398 0.000000554 -0.000001071 15 6 0.000000528 -0.000001021 -0.000001191 16 6 0.000000189 -0.000000221 0.000001133 17 6 -0.000000614 0.000001048 0.000001173 18 6 0.000000455 -0.000000412 -0.000001552 19 6 -0.000000057 -0.000000028 0.000001338 20 6 -0.000000925 0.000001248 0.000001572 21 6 0.000000974 -0.000000470 0.000002814 22 6 0.000000912 -0.000001946 -0.000001473 23 6 -0.000000306 0.000000709 0.000001931 24 6 0.000000214 -0.000000200 -0.000001862 25 6 0.000000707 0.000001159 0.000003790 26 6 0.000000652 -0.000000885 -0.000002339 27 6 -0.000000206 0.000000584 -0.000001580 28 6 0.000000199 -0.000000381 -0.000002726 29 6 -0.000000413 0.000000638 -0.000001728 30 6 -0.000000341 0.000000242 -0.000002198 31 6 -0.000000326 0.000000623 -0.000002591 32 1 0.000000418 -0.000000565 -0.000000500 33 1 0.000000454 -0.000000681 0.000000776 34 1 0.000000729 -0.000001079 0.000000872 35 1 -0.000000677 0.000000895 -0.000001128 36 1 -0.000000545 0.000000720 -0.000000840 37 1 -0.000000258 0.000000307 -0.000001834 38 1 -0.000000519 0.000000793 0.000001038 39 1 -0.000000934 0.000001473 0.000001041 40 1 0.000000385 -0.000000443 0.000001605 41 1 -0.000001159 0.000001840 0.000001832 42 1 0.000000884 -0.000001217 0.000002558 43 1 0.000001323 -0.000001902 -0.000001750 44 1 -0.000000440 0.000000683 0.000003556 45 1 0.000000855 -0.000001402 -0.000002421 46 1 -0.000000532 0.000000715 -0.000001201 47 1 0.000000452 -0.000000818 -0.000002870 48 1 -0.000000916 0.000001269 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003790 RMS 0.000001227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000628 RMS 0.000000104 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= 6.41D-11 DEPred=-9.46D-12 R=-6.78D+00 Trust test=-6.78D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05687 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.84773763D-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= 2.00982430D-03 Quartic linear search produced a step of -0.87110. Iteration 1 RMS(Cart)= 0.00006833 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 -0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 -0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88278 -0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89660 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 0.00000 2.08187 A40 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 -0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 0.00000 -0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 -0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000446 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-7.662671D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641702 2.626080 2 9 0 -3.561110 -1.002405 1.756598 3 9 0 -6.955646 -0.902791 -1.472379 4 8 0 -0.769953 0.268949 -1.209482 5 7 0 -2.130632 1.985616 0.760054 6 7 0 1.554267 -1.071636 0.258291 7 7 0 -1.849568 2.695014 -0.354495 8 7 0 -3.718495 3.485806 0.630244 9 7 0 8.607280 0.942431 -1.740272 10 6 0 -1.496288 -0.218679 -0.105499 11 6 0 -0.874462 -1.586269 0.302057 12 6 0 -1.374074 0.792773 1.062284 13 6 0 -2.971538 -0.418626 -0.465977 14 6 0 -0.802682 -2.538965 -0.892589 15 6 0 0.487239 -1.411427 0.912917 16 6 0 -3.933904 -0.794991 0.471495 17 6 0 -3.418632 -0.215450 -1.772594 18 6 0 2.653131 -0.967855 1.079334 19 6 0 -5.274814 -0.964068 0.165430 20 6 0 -4.753956 -0.374389 -2.131860 21 6 0 -3.251895 2.459120 1.323187 22 6 0 2.408398 -1.239942 2.402985 23 6 0 -5.662017 -0.746247 -1.150358 24 6 0 3.939749 -0.572672 0.493815 25 6 0 -2.830419 3.583195 -0.386487 26 6 0 5.137037 -0.648964 1.221991 27 6 0 3.977528 -0.102998 -0.828179 28 6 0 6.339033 -0.258912 0.653306 29 6 0 5.174321 0.288230 -1.408354 30 6 0 6.362769 0.213446 -0.667794 31 6 0 7.599865 0.615085 -1.259173 32 1 0 -1.534426 -2.011533 1.065270 33 1 0 -0.322366 1.061090 1.186854 34 1 0 -1.753698 0.384220 1.997445 35 1 0 -0.131602 -2.137467 -1.653267 36 1 0 -1.793617 -2.675200 -1.333711 37 1 0 -0.427001 -3.514969 -0.574539 38 1 0 -0.980851 1.219556 -1.284098 39 1 0 -2.686653 0.069154 -2.520300 40 1 0 -5.989027 -1.252782 0.927829 41 1 0 -5.091587 -0.214731 -3.150122 42 1 0 -3.676774 2.036329 2.222522 43 1 0 3.091391 -1.215924 3.240754 44 1 0 -2.896514 4.326348 -1.168972 45 1 0 5.135872 -1.027513 2.239211 46 1 0 3.050981 -0.047765 -1.389596 47 1 0 7.261758 -0.322171 1.221061 48 1 0 5.196946 0.653499 -2.430138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549447 4.266677 6.301181 0.000000 5 N 4.998501 3.459428 6.050406 2.945754 0.000000 6 N 2.562240 5.330741 8.685755 3.058353 4.814253 7 N 5.872950 4.588792 6.345542 2.789689 1.350727 8 N 7.093360 4.630063 5.844652 4.735680 2.188316 9 N 9.346141 12.809379 15.674223 9.416359 11.074413 10 C 3.816985 2.888793 5.669300 1.408588 2.451631 11 C 2.840746 3.110413 6.371544 2.395309 3.813933 12 C 3.594280 2.913394 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826775 14 C 3.952538 4.121667 6.393137 2.825929 4.996651 15 C 1.749683 4.155505 7.832297 2.984756 4.291447 16 C 5.232139 1.354063 3.594606 3.737410 3.326684 17 C 6.231268 3.618673 3.615665 2.750861 3.594154 18 C 2.537152 6.251134 9.942036 4.299520 5.631103 19 C 6.550695 2.338817 2.347631 4.868725 4.352021 20 C 7.391094 4.115507 2.358297 4.139679 4.562304 21 C 5.881783 3.502230 5.730219 4.167889 1.341102 22 C 1.712962 6.009099 10.139894 5.042677 5.805708 23 C 7.502193 3.595806 1.342267 4.996639 4.856277 24 C 3.976360 7.618541 11.076305 5.078468 6.592818 25 C 7.018084 5.114143 6.190374 3.988366 2.087227 26 C 4.704354 8.721725 12.391813 6.453461 7.744250 27 C 4.966225 8.020042 10.981300 4.777270 6.647888 28 C 6.078594 9.989138 13.478933 7.367924 8.762679 29 C 6.285153 9.380320 12.188467 5.947631 7.806757 30 C 6.760328 10.287825 13.389307 7.153477 8.793020 31 C 8.185124 11.673839 14.635994 8.377120 10.031860 32 H 2.798066 2.367218 6.087578 3.310516 4.052878 33 H 3.247174 3.882278 7.411393 2.563249 2.075267 34 H 3.287754 2.290737 6.384069 3.356400 2.058563 35 H 4.398908 4.967602 6.937199 2.528888 5.178809 36 H 4.822862 3.933483 5.459597 3.119508 5.120609 37 H 3.893310 4.644332 7.088921 3.852117 5.911002 38 H 5.147882 4.565160 6.343342 0.976575 2.467267 39 H 6.424911 4.494973 4.501902 2.330644 3.839624 40 H 6.968557 2.577659 2.611100 5.841446 5.040097 41 H 8.343926 5.199874 2.600570 4.761989 5.375710 42 H 5.775814 3.076422 5.748193 4.832380 2.128835 43 H 2.450050 6.819389 11.102010 6.076135 6.608574 44 H 7.960979 6.115248 6.626651 4.581091 3.128377 45 H 4.437414 8.710399 12.648963 6.960824 8.004308 46 H 4.891114 7.384418 10.043431 3.838266 5.966972 47 H 6.783149 10.857440 14.481931 8.412214 9.682737 48 H 7.108831 9.847554 12.289216 6.102603 8.102176 6 7 8 9 10 6 N 0.000000 7 N 5.113634 0.000000 8 N 6.979301 2.255649 0.000000 9 N 7.602349 10.692875 12.806749 0.000000 10 C 3.188379 2.945575 4.382092 10.300618 0.000000 11 C 2.483039 4.439739 5.824275 10.023415 1.556622 12 C 3.563370 2.419066 3.596581 10.368420 1.549738 13 C 4.629675 3.311495 4.123619 11.727972 1.531759 14 C 3.005459 5.364705 6.864318 10.069064 2.546434 15 C 1.297128 4.891816 6.461500 8.860876 2.528675 16 C 5.499273 4.148114 4.289152 12.852697 2.570414 17 C 5.439418 3.597745 4.422990 12.081568 2.544528 18 C 1.375640 5.978861 7.786809 6.859392 4.379814 19 C 6.830559 5.038999 4.737041 14.141391 3.860863 20 C 6.781788 4.584292 4.858241 13.431678 3.839634 21 C 6.058005 2.199269 1.323619 12.342007 3.506267 22 C 2.314645 6.420114 7.938144 7.768877 4.752057 23 C 7.359682 5.197157 4.985789 14.380975 4.327049 24 C 2.448461 6.701760 8.668250 5.391895 5.480418 25 C 6.427181 1.323615 1.353480 11.816400 4.038948 26 C 3.734115 7.904438 9.791166 4.832196 6.778523 27 C 2.826813 6.481380 8.615990 4.833160 5.522527 28 C 4.869348 8.763249 10.732070 3.509613 7.872081 29 C 4.210906 7.499216 9.667603 3.510464 6.815526 30 C 5.062684 8.584801 10.678255 2.592191 7.890987 31 C 6.457320 9.717836 11.828618 1.163398 9.206852 32 H 3.327859 4.926118 5.931285 10.929371 2.141608 33 H 2.988728 2.716213 4.209840 9.397910 2.164735 34 H 4.010836 3.298573 3.917843 11.028689 2.202753 35 H 2.762644 5.290661 7.049924 9.266142 2.817747 36 H 4.039086 5.459047 6.746871 11.019583 2.762500 37 H 3.254060 6.374638 7.829195 10.141280 3.496985 38 H 3.749045 1.948283 4.036743 9.602975 1.929582 39 H 5.196861 3.505220 4.760687 11.354469 2.707597 40 H 7.575115 5.862130 5.262897 14.999663 4.724600 41 H 7.517907 5.176179 5.465393 13.819755 4.711254 42 H 6.393859 3.227006 2.153618 12.953699 3.906311 43 H 3.358371 7.254952 8.677302 7.739131 5.765301 44 H 7.140361 2.102550 2.149265 12.004772 4.873282 45 H 4.093152 8.329520 10.067703 5.636278 7.080779 46 H 2.450306 5.710486 7.898840 5.654725 4.728189 47 H 5.836444 9.726358 11.636825 3.489862 8.858546 48 H 4.844879 7.624266 9.842407 3.491386 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904933 3.062969 0.000000 15 C 1.502647 2.888822 3.853588 2.488993 0.000000 16 C 3.164651 3.069651 1.395225 3.834934 4.485682 17 C 3.557545 3.637755 1.395858 3.607815 4.888574 18 C 3.664765 4.395280 5.858886 4.277792 2.217102 19 C 4.446223 4.371111 2.449747 4.857950 5.827531 20 C 4.737413 4.794625 2.440110 4.672660 6.149491 21 C 4.802090 2.524083 3.400166 5.990757 5.397275 22 C 3.912929 4.498501 6.152172 4.781140 2.437327 23 C 5.073049 5.064664 2.795422 5.185887 6.520192 24 C 4.923491 5.515823 6.979313 5.317807 3.577566 25 C 5.569849 3.465015 4.005097 6.469057 6.135271 26 C 6.153286 6.670733 8.285607 6.582082 4.722023 27 C 5.198012 5.745946 6.965653 5.365490 4.114064 28 C 7.343008 7.795212 9.378968 7.654575 5.969857 29 C 6.559498 7.017128 8.230597 6.632013 5.499625 30 C 7.520445 7.949058 9.357860 7.679192 6.297676 31 C 8.893684 9.271047 10.651398 8.982495 7.708060 32 H 1.094942 2.808889 2.635786 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185114 2.616073 34 H 2.744125 1.088832 2.862891 4.219211 3.069584 35 H 2.163088 4.183809 3.525523 1.090954 2.737772 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165301 4.704549 4.009214 1.093104 2.733724 38 H 3.224881 2.417080 2.704773 3.783055 3.728838 39 H 3.740343 3.883478 2.130571 3.605701 4.904354 40 H 5.163485 5.049769 3.426916 5.645030 6.478225 41 H 5.619857 5.707830 3.426486 5.375242 7.004545 42 H 4.966322 2.862693 3.708395 6.236798 5.562471 43 H 4.949856 5.359195 7.150849 5.830845 3.498379 44 H 6.419631 4.447750 4.797354 7.182830 6.978976 45 H 6.339471 6.861341 8.568482 6.881793 4.849355 46 H 4.542883 5.128287 6.104207 4.615605 3.705930 47 H 8.284961 8.708955 10.371873 8.626522 6.868446 48 H 7.024488 7.442762 8.469445 6.967884 6.133619 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750253 0.000000 19 C 1.385750 2.785996 7.980448 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432164 4.094506 6.831761 4.141354 4.714054 22 C 6.644805 7.241500 1.373308 8.007153 8.521345 23 C 2.370476 2.387822 8.611755 1.388766 1.387875 24 C 7.876822 7.707787 1.467783 9.228715 9.083721 25 C 4.595903 4.086195 7.275302 5.192039 4.733792 26 C 9.103105 9.074962 2.508352 10.470064 10.447748 27 C 8.047282 7.457060 2.478026 9.345294 8.832443 28 C 10.288521 10.054796 3.777562 11.645459 11.437871 29 C 9.363063 8.615405 3.758023 10.640933 9.976633 30 C 10.408477 9.852936 4.267241 11.726642 11.228117 31 C 11.747823 11.061676 5.696007 13.049160 12.424071 32 H 2.755003 3.850925 4.315680 3.987154 4.823615 33 H 4.123103 4.469312 3.603021 5.447137 5.719567 34 H 2.910732 4.164709 4.700125 4.191946 5.160251 35 H 4.557889 3.809588 4.073062 5.580068 4.970277 36 H 3.372652 2.980547 5.339606 4.158621 3.833325 37 H 4.559697 4.612161 4.325540 5.527743 5.568756 38 H 3.982590 2.870653 4.855554 5.030652 4.182784 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414480 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338950 4.593267 7.099275 3.973379 5.092399 43 H 7.563117 8.277379 2.219311 8.917086 9.545817 44 H 5.476807 4.611387 7.992624 5.951927 5.145306 45 H 9.243361 9.483331 2.740963 10.615412 10.832430 46 H 7.267091 6.483109 2.664671 8.519188 7.846953 47 H 11.230683 11.092524 4.655796 12.597302 12.474862 48 H 9.689685 8.684217 4.627762 10.909227 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711845 8.831850 0.000000 24 C 7.848526 2.536772 9.743066 0.000000 25 C 2.089060 7.647811 5.229293 7.992580 0.000000 26 C 8.946765 3.031414 11.056991 1.403410 9.163990 27 C 7.966014 3.767656 9.666353 1.403456 7.754434 28 C 9.991113 4.412900 12.145612 2.424964 9.996090 29 C 9.120043 4.950953 10.888660 2.425606 8.716470 30 C 10.072180 5.213355 12.072669 2.799704 9.795358 31 C 11.306182 6.618448 13.332013 4.228497 10.879434 32 H 4.796140 4.234465 4.852522 5.688890 5.923528 33 H 3.248879 3.772373 6.102532 4.616828 3.889312 34 H 2.646588 4.486136 5.144081 5.965893 4.132299 35 H 6.302707 4.869325 5.724850 4.861526 6.450916 36 H 5.962124 5.803430 4.326545 6.374320 6.414023 37 H 6.875401 4.699030 5.950024 5.372801 7.496380 38 H 3.673159 5.579491 5.078935 5.530403 3.132634 39 H 4.561121 7.205000 3.375561 7.307943 4.113673 40 H 4.628868 8.526019 2.163880 9.961501 5.923757 41 H 5.526702 9.388175 2.146381 9.745328 5.212945 42 H 1.080777 6.913454 4.802108 8.234484 3.148975 43 H 7.577617 1.081162 9.804315 2.946041 8.441342 44 H 3.134276 8.478476 5.777505 8.573199 1.081169 45 H 9.129641 2.740632 11.320896 2.164255 9.571558 46 H 7.305471 4.027142 8.744223 2.147714 6.984337 47 H 10.875795 5.078814 13.146384 3.409895 10.940207 48 H 9.419693 5.892384 11.023347 3.410798 8.786251 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451764 2.452011 1.428793 32 H 6.810989 6.132641 8.076679 7.510992 8.385686 33 H 5.721066 4.889227 6.811851 6.127477 6.989224 34 H 7.010779 6.408469 8.228768 7.720500 8.544571 35 H 6.183955 4.658839 7.121683 5.839246 6.976733 36 H 7.659714 6.338604 8.713592 7.572295 8.678385 37 H 6.511530 5.577253 7.608464 6.821611 7.746661 38 H 6.870254 5.151944 7.714928 6.226471 7.437798 39 H 8.702331 6.877806 9.573005 7.942249 9.238216 40 H 11.146319 10.185174 12.371104 11.508814 12.540442 41 H 11.132325 9.362304 12.046871 10.424758 11.728067 42 H 9.267962 8.513039 10.394564 9.725275 10.605152 43 H 2.929422 4.310459 4.261213 5.311805 5.293558 44 H 9.747224 8.184601 10.470943 9.027850 10.144036 45 H 1.085374 3.406666 2.133878 3.877807 3.390565 46 H 3.396095 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303235 3.305281 0.000000 34 H 9.906967 2.580051 1.778741 0.000000 35 H 8.216291 3.061734 4.281757 4.724172 0.000000 36 H 9.953344 2.502548 4.741064 4.523079 1.775829 37 H 9.052991 2.485092 4.904464 4.855811 1.774381 38 H 8.602017 4.033102 2.562092 3.473269 3.482400 39 H 10.377906 4.302697 4.507414 4.623818 3.485572 40 H 13.889921 4.520848 6.126348 4.664961 6.461745 41 H 12.858353 5.800984 6.571342 6.164226 5.526205 42 H 11.887166 4.723778 3.643591 2.545259 6.708991 43 H 6.627841 5.173384 4.588794 5.251777 5.931977 44 H 11.133535 6.856811 4.778919 5.183878 7.046999 45 H 4.583457 6.843925 5.938189 7.036876 6.643016 46 H 4.598775 5.559560 4.387154 5.894370 3.816439 47 H 2.672886 8.958296 7.709314 9.076354 8.137495 48 H 2.673323 8.039380 6.611472 8.245450 6.065182 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978966 4.819331 0.000000 39 H 3.120414 4.662398 2.400288 0.000000 40 H 4.973861 6.189567 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736810 2.502193 4.302630 42 H 6.196094 7.014377 4.497945 5.229195 4.223861 43 H 6.849709 5.676367 6.556599 8.259961 9.370430 44 H 7.089795 8.242457 3.651736 4.471446 6.714678 45 H 7.968593 6.711943 7.407923 9.222122 11.204189 46 H 5.511503 4.978170 4.227635 5.849154 9.409796 47 H 9.698630 8.516757 8.751762 10.635873 13.286659 48 H 7.819870 7.242110 6.308645 7.905739 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994520 0.000000 43 H 10.431049 7.577730 0.000000 44 H 5.418920 4.165960 9.274560 0.000000 45 H 11.589065 9.330067 2.284402 10.237127 0.000000 46 H 8.332390 7.915398 4.775602 7.386084 4.298246 47 H 13.104347 11.234631 4.719102 11.424162 2.460392 48 H 10.350174 10.114463 6.331439 8.976884 4.963099 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8209105577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7666232629 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000003 -0.000002 Rot= 1.000000 0.000003 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3422 3122. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000793 -0.000000927 -0.000001153 2 9 0.000000628 -0.000000944 0.000000800 3 9 -0.000000456 0.000000930 0.000002185 4 8 -0.000000547 0.000000570 0.000000482 5 7 0.000000755 -0.000000365 0.000002316 6 7 -0.000000287 0.000000216 -0.000001093 7 7 -0.000000829 -0.000000492 0.000001636 8 7 -0.000000371 -0.000001058 0.000002657 9 7 -0.000000597 0.000000853 -0.000002741 10 6 0.000000156 0.000000045 0.000000371 11 6 0.000000128 -0.000000228 -0.000000363 12 6 0.000000383 -0.000000582 0.000001031 13 6 -0.000000142 0.000000268 0.000001004 14 6 -0.000000341 0.000000468 -0.000001135 15 6 0.000000484 -0.000001074 -0.000001192 16 6 0.000000086 -0.000000209 0.000001086 17 6 -0.000000724 0.000001030 0.000001136 18 6 0.000000354 -0.000000407 -0.000001542 19 6 0.000000200 -0.000000028 0.000001569 20 6 -0.000000770 0.000001271 0.000001634 21 6 0.000000701 -0.000000458 0.000002821 22 6 0.000001055 -0.000002015 -0.000001545 23 6 -0.000000591 0.000000701 0.000001658 24 6 0.000000242 -0.000000255 -0.000001785 25 6 0.000000736 0.000001442 0.000003940 26 6 0.000000531 -0.000000747 -0.000002219 27 6 -0.000000255 0.000000381 -0.000001735 28 6 0.000000327 -0.000000387 -0.000002607 29 6 -0.000000394 0.000000647 -0.000001720 30 6 -0.000000178 0.000000301 -0.000002348 31 6 -0.000000735 0.000000485 -0.000002342 32 1 0.000000402 -0.000000523 -0.000000581 33 1 0.000000479 -0.000000711 0.000000731 34 1 0.000000824 -0.000001104 0.000000922 35 1 -0.000000639 0.000000905 -0.000001132 36 1 -0.000000531 0.000000772 -0.000000801 37 1 -0.000000281 0.000000348 -0.000001773 38 1 -0.000000460 0.000000723 0.000001111 39 1 -0.000000909 0.000001446 0.000001079 40 1 0.000000324 -0.000000445 0.000001578 41 1 -0.000001198 0.000001829 0.000001833 42 1 0.000000925 -0.000001199 0.000002581 43 1 0.000001285 -0.000001953 -0.000001790 44 1 -0.000000383 0.000000652 0.000003522 45 1 0.000000822 -0.000001317 -0.000002478 46 1 -0.000000526 0.000000691 -0.000001137 47 1 0.000000438 -0.000000786 -0.000002918 48 1 -0.000000913 0.000001243 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003940 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000755 RMS 0.000000109 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= 3.05D-11 DEPred=-7.66D-12 R=-3.98D+00 Trust test=-3.98D+00 RLast= 2.98D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-3.42376485D-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: 0.37898 0.62102 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004447 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-9.237689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641734 2.626070 2 9 0 -3.561111 -1.002401 1.756597 3 9 0 -6.955649 -0.902761 -1.472376 4 8 0 -0.769952 0.268945 -1.209485 5 7 0 -2.130619 1.985609 0.760066 6 7 0 1.554261 -1.071633 0.258288 7 7 0 -1.849554 2.695014 -0.354480 8 7 0 -3.718487 3.485793 0.630258 9 7 0 8.607268 0.942449 -1.740273 10 6 0 -1.496285 -0.218684 -0.105502 11 6 0 -0.874464 -1.586278 0.302047 12 6 0 -1.374063 0.792762 1.062286 13 6 0 -2.971537 -0.418622 -0.465978 14 6 0 -0.802687 -2.538969 -0.892603 15 6 0 0.487236 -1.411443 0.912909 16 6 0 -3.933904 -0.794982 0.471494 17 6 0 -3.418632 -0.215440 -1.772594 18 6 0 2.653127 -0.967865 1.079332 19 6 0 -5.274815 -0.964051 0.165431 20 6 0 -4.753957 -0.374370 -2.131859 21 6 0 -3.251885 2.459106 1.323196 22 6 0 2.408398 -1.239985 2.402976 23 6 0 -5.662018 -0.746225 -1.150357 24 6 0 3.939743 -0.572671 0.493815 25 6 0 -2.830398 3.583203 -0.386460 26 6 0 5.137020 -0.648879 1.222018 27 6 0 3.977533 -0.103072 -0.828206 28 6 0 6.339015 -0.258823 0.653333 29 6 0 5.174324 0.288160 -1.408381 30 6 0 6.362761 0.213457 -0.667795 31 6 0 7.599855 0.615100 -1.259173 32 1 0 -1.534431 -2.011543 1.065259 33 1 0 -0.322353 1.061074 1.186852 34 1 0 -1.753684 0.384205 1.997446 35 1 0 -0.131603 -2.137471 -1.653277 36 1 0 -1.793622 -2.675196 -1.333729 37 1 0 -0.427013 -3.514977 -0.574556 38 1 0 -0.980843 1.219554 -1.284095 39 1 0 -2.686651 0.069162 -2.520300 40 1 0 -5.989030 -1.252762 0.927829 41 1 0 -5.091588 -0.214707 -3.150120 42 1 0 -3.676768 2.036305 2.222526 43 1 0 3.091392 -1.215992 3.240744 44 1 0 -2.896491 4.326362 -1.168939 45 1 0 5.135850 -1.027361 2.239263 46 1 0 3.050994 -0.047901 -1.389644 47 1 0 7.261730 -0.322016 1.221110 48 1 0 5.196957 0.653368 -2.430186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549451 4.266677 6.301179 0.000000 5 N 4.998501 3.459420 6.050405 2.945756 0.000000 6 N 2.562240 5.330736 8.685752 3.058345 4.814233 7 N 5.872953 4.588786 6.345541 2.789693 1.350728 8 N 7.093361 4.630043 5.844630 4.735676 2.188317 9 N 9.346144 12.809371 15.674213 9.416348 11.074389 10 C 3.816986 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371545 2.395309 3.813932 12 C 3.594280 2.913393 6.360300 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952536 4.121675 6.393142 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291443 16 C 5.232139 1.354063 3.594606 3.737409 3.326680 17 C 6.231268 3.618674 3.615665 2.750859 3.594156 18 C 2.537153 6.251131 9.942034 4.299517 5.631089 19 C 6.550694 2.338817 2.347631 4.868723 4.352018 20 C 7.391094 4.115507 2.358297 4.139677 4.562306 21 C 5.881782 3.502212 5.730204 4.167886 1.341102 22 C 1.712962 6.009100 10.139894 5.042683 5.805711 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618536 11.076301 5.078462 6.592797 25 C 7.018086 5.114137 6.190378 3.988372 2.087228 26 C 4.704355 8.721711 12.391807 6.453443 7.744191 27 C 4.966229 8.020047 10.981299 4.777278 6.647910 28 C 6.078596 9.989124 13.478924 7.367906 8.762623 29 C 6.285157 9.380323 12.188463 5.947634 7.806772 30 C 6.760331 10.287819 13.389299 7.153468 8.792997 31 C 8.185126 11.673832 14.635985 8.377110 10.031836 32 H 2.798065 2.367224 6.087577 3.310515 4.052876 33 H 3.247179 3.882279 7.411394 2.563249 2.075267 34 H 3.287749 2.290738 6.384074 3.356400 2.058563 35 H 4.398904 4.967611 6.937207 2.528889 5.178811 36 H 4.822860 3.933494 5.459603 3.119503 5.120609 37 H 3.893307 4.644339 7.088924 3.852117 5.911001 38 H 5.147885 4.565159 6.343341 0.976575 2.467269 39 H 6.424910 4.494973 4.501902 2.330641 3.839628 40 H 6.968557 2.577659 2.611100 5.841445 5.040092 41 H 8.343926 5.199874 2.600570 4.761987 5.375712 42 H 5.775811 3.076395 5.748171 4.832374 2.128835 43 H 2.450049 6.819392 11.102012 6.076147 6.608586 44 H 7.960981 6.115243 6.626656 4.581097 3.128378 45 H 4.437415 8.710379 12.648958 6.960802 8.004222 46 H 4.891118 7.384432 10.043433 3.838291 5.967036 47 H 6.783150 10.857419 14.481920 8.412190 9.682660 48 H 7.108835 9.847562 12.289213 6.102614 8.102218 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602348 10.692849 12.806727 0.000000 10 C 3.188369 2.945577 4.382086 10.300606 0.000000 11 C 2.483038 4.439739 5.824267 10.023412 1.556622 12 C 3.563349 2.419066 3.596580 10.368400 1.549739 13 C 4.629669 3.311496 4.123606 11.727961 1.531759 14 C 3.005466 5.364707 6.864310 10.069065 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499268 4.148111 4.289132 12.852688 2.570415 17 C 5.439412 3.597749 4.422978 12.081557 2.544528 18 C 1.375641 5.978849 7.786797 6.859393 4.379809 19 C 6.830555 5.038996 4.737017 14.141382 3.860864 20 C 6.781784 4.584294 4.858224 13.431667 3.839633 21 C 6.057985 2.199269 1.323619 12.341986 3.506261 22 C 2.314645 6.420119 7.938150 7.768882 4.752060 23 C 7.359678 5.197156 4.985768 14.380965 4.327049 24 C 2.448461 6.701740 8.668231 5.391895 5.480409 25 C 6.427163 1.323615 1.353480 11.816370 4.038952 26 C 3.734121 7.904377 9.791103 4.832196 6.778504 27 C 2.826805 6.481407 8.616019 4.833160 5.522531 28 C 4.869352 8.763190 10.732010 3.509612 7.872062 29 C 4.210900 7.499234 9.667626 3.510463 6.815527 30 C 5.062683 8.584777 10.678234 2.592191 7.890977 31 C 6.457319 9.717811 11.828597 1.163398 9.206841 32 H 3.327859 4.926118 5.931276 10.929370 2.141607 33 H 2.988704 2.716211 4.209844 9.397887 2.164734 34 H 4.010814 3.298573 3.917844 11.028667 2.202753 35 H 2.762649 5.290666 7.049920 9.266139 2.817749 36 H 4.039091 5.459048 6.746861 11.019581 2.762499 37 H 3.254075 6.374641 7.829187 10.141291 3.496985 38 H 3.749031 1.948288 4.036742 9.602956 1.929582 39 H 5.196855 3.505226 4.760680 11.354457 2.707596 40 H 7.575112 5.862125 5.262872 14.999654 4.724600 41 H 7.517903 5.176183 5.465379 13.819744 4.711254 42 H 6.393838 3.227006 2.153618 12.953680 3.906302 43 H 3.358371 7.254967 8.677320 7.739140 5.765308 44 H 7.140345 2.102550 2.149265 12.004739 4.873286 45 H 4.093165 8.329432 10.067608 5.636276 7.080755 46 H 2.450290 5.710562 7.898916 5.654725 4.728206 47 H 5.836451 9.726276 11.636739 3.489862 8.858522 48 H 4.844869 7.624315 9.842463 3.491385 7.138916 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888573 18 C 3.664766 4.395265 5.858882 4.277797 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827531 20 C 4.737413 4.794626 2.440110 4.672663 6.149490 21 C 4.802083 2.524083 3.400155 5.990750 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515804 6.979307 5.317812 3.577567 25 C 5.569851 3.465016 4.005102 6.469063 6.135270 26 C 6.153293 6.670685 8.285593 6.582111 4.722028 27 C 5.198004 5.745960 6.965655 5.365467 4.114060 28 C 7.343012 7.795168 9.378954 7.654599 5.969860 29 C 6.559491 7.017135 8.230596 6.631994 5.499621 30 C 7.520443 7.949038 9.357851 7.679195 6.297676 31 C 8.893681 9.271027 10.651389 8.982496 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616069 34 H 2.744122 1.088832 2.862893 4.219209 3.069576 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728837 39 H 3.740341 3.883479 2.130571 3.605700 4.904353 40 H 5.163488 5.049769 3.426916 5.645038 6.478226 41 H 5.619857 5.707832 3.426486 5.375244 7.004544 42 H 4.966312 2.862692 3.708378 6.236786 5.562463 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419634 4.447750 4.797359 7.182837 6.978976 45 H 6.339485 6.861274 8.568466 6.881842 4.849365 46 H 4.542868 5.128333 6.104218 4.615553 3.705921 47 H 8.284968 8.708896 10.371854 8.626557 6.868451 48 H 7.024476 7.442788 8.469449 6.967848 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750250 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831747 4.141336 4.714044 22 C 6.644806 7.241502 1.373309 8.007154 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876817 7.707782 1.467784 9.228711 9.083716 25 C 4.595902 4.086204 7.275288 5.192039 4.733801 26 C 9.103093 9.074952 2.508353 10.470054 10.447740 27 C 8.047285 7.457060 2.478027 9.345295 8.832441 28 C 10.288508 10.054783 3.777563 11.645448 11.437861 29 C 9.363063 8.615402 3.758024 10.640932 9.976629 30 C 10.408470 9.852927 4.267242 11.726635 11.228109 31 C 11.747815 11.061666 5.696008 13.049152 12.424061 32 H 2.755004 3.850923 4.315681 3.987155 4.823613 33 H 4.123103 4.469311 3.603004 5.447138 5.719567 34 H 2.910734 4.164712 4.700107 4.191950 5.160255 35 H 4.557897 3.809593 4.073064 5.580076 4.970284 36 H 3.372660 2.980546 5.339609 4.158630 3.833326 37 H 4.559701 4.612160 4.325550 5.527748 5.568756 38 H 3.982590 2.870653 4.855546 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414480 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338925 4.593253 7.099261 3.973353 5.092382 43 H 7.563120 8.277383 2.219313 8.917088 9.545821 44 H 5.476807 4.611398 7.992610 5.951927 5.145316 45 H 9.243346 9.483320 2.740965 10.615401 10.832422 46 H 7.267102 6.483115 2.664671 8.519196 7.846957 47 H 11.230665 11.092509 4.655797 12.597287 12.474850 48 H 9.689690 8.684217 4.627762 10.909229 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711831 8.831851 0.000000 24 C 7.848507 2.536774 9.743061 0.000000 25 C 2.089060 7.647815 5.229297 7.992558 0.000000 26 C 8.946705 3.031410 11.056983 1.403410 9.163922 27 C 7.966039 3.767664 9.666353 1.403456 7.754462 28 C 9.991057 4.412899 12.145602 2.424964 9.996022 29 C 9.120062 4.950961 10.888657 2.425607 8.716490 30 C 10.072160 5.213359 12.072662 2.799705 9.795331 31 C 11.306160 6.618452 13.332004 4.228497 10.879405 32 H 4.796132 4.234464 4.852521 5.688891 5.923529 33 H 3.248883 3.772378 6.102532 4.616805 3.889310 34 H 2.646589 4.486131 5.144086 5.965872 4.132301 35 H 6.302704 4.869320 5.724858 4.861528 6.450925 36 H 5.962116 5.803427 4.326551 6.374324 6.414029 37 H 6.875393 4.699026 5.950027 5.372815 7.496385 38 H 3.673158 5.579497 5.078934 5.530389 3.132640 39 H 4.561117 7.205002 3.375561 7.307937 4.113686 40 H 4.628848 8.526020 2.163880 9.961497 5.923754 41 H 5.526693 9.388176 2.146381 9.745323 5.212956 42 H 1.080777 6.913457 4.802086 8.234466 3.148975 43 H 7.577632 1.081162 9.804318 2.946045 8.441355 44 H 3.134277 8.478482 5.777510 8.573177 1.081169 45 H 9.129552 2.740621 11.320888 2.164256 9.571459 46 H 7.305537 4.027153 8.744227 2.147713 6.984416 47 H 10.875714 5.078810 13.146372 3.409895 10.940113 48 H 9.419740 5.892394 11.023346 3.410798 8.786306 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721008 4.889245 6.811798 6.127487 6.989200 34 H 7.010731 6.408478 8.228724 7.720504 8.544550 35 H 6.183980 4.658810 7.121703 5.839222 6.976732 36 H 7.659739 6.338581 8.713614 7.572273 8.678385 37 H 6.511579 5.577226 7.608507 6.821590 7.746673 38 H 6.870218 5.151957 7.714891 6.226478 7.437780 39 H 8.702320 6.877805 9.572992 7.942245 9.238206 40 H 11.146309 10.185176 12.371093 11.508813 12.540436 41 H 11.132318 9.362301 12.046861 10.424753 11.728059 42 H 9.267906 8.513062 10.394512 9.725293 10.605134 43 H 2.929414 4.310475 4.261211 5.311821 5.293567 44 H 9.747154 8.184631 10.470872 9.027872 10.144007 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303212 3.305282 0.000000 34 H 9.906946 2.580049 1.778741 0.000000 35 H 8.216289 3.061735 4.281753 4.724170 0.000000 36 H 9.953343 2.502550 4.741062 4.523080 1.775829 37 H 9.053002 2.485092 4.904462 4.855808 1.774381 38 H 8.601998 4.033101 2.562090 3.473270 3.482402 39 H 10.377895 4.302694 4.507413 4.623820 3.485575 40 H 13.889913 4.520850 6.126349 4.664965 6.461755 41 H 12.858343 5.800982 6.571342 6.164230 5.526211 42 H 11.887148 4.723764 3.643596 2.545260 6.708983 43 H 6.627850 5.173381 4.588808 5.251779 5.931970 44 H 11.133503 6.856813 4.778917 5.183879 7.047009 45 H 4.583455 6.843942 5.938106 7.036808 6.643061 46 H 4.598775 5.559546 4.387212 5.894406 3.816377 47 H 2.672886 8.958305 7.709243 9.076295 8.137527 48 H 2.673323 8.039369 6.611503 8.245470 6.065140 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120409 4.662396 2.400289 0.000000 40 H 4.973872 6.189573 6.007236 4.954068 0.000000 41 H 4.497761 6.267660 4.736810 2.502194 4.302630 42 H 6.196081 7.014364 4.497942 5.229186 4.223832 43 H 6.849704 5.676357 6.556612 8.259966 9.370431 44 H 7.089802 8.242464 3.651743 4.471461 6.714675 45 H 7.968639 6.712022 7.407875 9.222111 11.204178 46 H 5.511453 4.978104 4.227682 5.849159 9.409804 47 H 9.698663 8.516818 8.751714 10.635857 13.286645 48 H 7.819831 7.242064 6.308669 7.905738 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431053 7.577744 0.000000 44 H 5.418933 4.165960 9.274575 0.000000 45 H 11.589060 9.329982 2.284371 10.237025 0.000000 46 H 8.332391 7.915457 4.775622 7.386168 4.298247 47 H 13.104336 11.234556 4.719093 11.424063 2.460389 48 H 10.350169 10.114506 6.331459 8.976944 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218524730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675651521 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 0.000000 0.000001 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3126. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2838 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3126. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001262 -0.000002602 -0.000001331 2 9 0.000000693 -0.000000962 0.000000831 3 9 -0.000000546 0.000000914 0.000002176 4 8 -0.000000415 0.000000847 0.000000435 5 7 0.000000082 -0.000000555 0.000001550 6 7 0.000000454 -0.000000667 -0.000001283 7 7 0.000000916 0.000001271 0.000003072 8 7 0.000001280 0.000000738 0.000004400 9 7 -0.000000493 0.000000883 -0.000002777 10 6 -0.000000044 0.000000070 0.000000439 11 6 0.000000036 -0.000000085 -0.000000566 12 6 0.000000341 -0.000000498 0.000000969 13 6 -0.000000188 0.000000287 0.000000923 14 6 -0.000000332 0.000000488 -0.000001067 15 6 0.000000071 0.000000367 -0.000000665 16 6 0.000000134 -0.000000258 0.000001034 17 6 -0.000000725 0.000001022 0.000001169 18 6 0.000000532 -0.000001065 -0.000001574 19 6 0.000000069 -0.000000024 0.000001504 20 6 -0.000000777 0.000001235 0.000001666 21 6 0.000000083 -0.000001071 0.000002397 22 6 0.000000740 -0.000000461 -0.000001539 23 6 -0.000000474 0.000000729 0.000001684 24 6 0.000000146 -0.000000501 -0.000001808 25 6 -0.000001315 -0.000001349 0.000001916 26 6 0.000000379 -0.000000756 -0.000002285 27 6 -0.000000350 0.000000354 -0.000001460 28 6 0.000000303 -0.000000528 -0.000002471 29 6 -0.000000570 0.000000766 -0.000001767 30 6 -0.000000199 0.000000273 -0.000002308 31 6 -0.000000587 0.000000545 -0.000002454 32 1 0.000000350 -0.000000642 -0.000000544 33 1 0.000000451 -0.000000655 0.000000735 34 1 0.000000772 -0.000001117 0.000000904 35 1 -0.000000643 0.000000927 -0.000001121 36 1 -0.000000540 0.000000781 -0.000000778 37 1 -0.000000259 0.000000311 -0.000001775 38 1 -0.000000434 0.000000645 0.000001095 39 1 -0.000000961 0.000001421 0.000001108 40 1 0.000000334 -0.000000448 0.000001587 41 1 -0.000001193 0.000001827 0.000001851 42 1 0.000000855 -0.000001228 0.000002563 43 1 0.000001168 -0.000001790 -0.000001848 44 1 -0.000000304 0.000000709 0.000003590 45 1 0.000000839 -0.000001336 -0.000002528 46 1 -0.000000516 0.000000724 -0.000001140 47 1 0.000000466 -0.000000807 -0.000002935 48 1 -0.000000894 0.000001274 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004400 RMS 0.000001254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001063 RMS 0.000000146 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= -6.59D-11 DEPred=-9.24D-11 R= 7.14D-01 Trust test= 7.14D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-6.79718610D-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: 0.70243 0.29757 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 -0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 -0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89407 A36 1.98363 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2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 -0.00000 0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 -0.00000 0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14115 0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00517 0.00000 0.00001 0.00002 0.00002 0.00519 D2 -3.12498 0.00000 0.00000 0.00001 0.00001 -3.12497 D3 -0.00446 -0.00000 -0.00001 -0.00002 -0.00002 -0.00448 D4 3.12582 -0.00000 -0.00000 -0.00000 -0.00001 3.12581 D5 -2.85075 -0.00000 -0.00000 0.00000 -0.00000 -2.85075 D6 -0.76638 0.00000 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0.00002 0.00003 -0.00235 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00000 0.00001 0.00002 0.01807 D27 -3.13185 0.00000 0.00000 0.00001 0.00001 -3.13184 D28 -0.00967 -0.00000 -0.00001 -0.00002 -0.00003 -0.00970 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 -0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 -0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 -0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 0.00000 -0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 -0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 -0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 -0.00000 0.00000 0.00000 1.17421 D37 -2.95222 -0.00000 -0.00000 0.00000 0.00000 -2.95222 D38 -0.90205 0.00000 -0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 -0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 -0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 -0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 0.00000 -0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 -0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 0.00000 -0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 -0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 -0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 -0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 -0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 -0.00000 0.00000 0.00000 0.07810 D50 1.15974 0.00000 -0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 -0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 -0.00000 -0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 -0.00000 0.00000 -0.00000 2.17977 D54 1.11598 0.00000 -0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 -0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 -0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 -0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 -0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 -0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 -0.00000 0.00000 0.00000 -3.12130 D61 1.06365 0.00000 -0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 -0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 -0.00000 0.00002 0.00001 1.88129 D64 -1.24755 -0.00000 -0.00001 0.00000 -0.00000 -1.24755 D65 -2.23667 0.00000 -0.00000 0.00002 0.00001 -2.23666 D66 0.91768 -0.00000 -0.00001 0.00000 -0.00000 0.91768 D67 -0.15296 0.00000 -0.00000 0.00001 0.00001 -0.15295 D68 3.00140 -0.00000 -0.00001 0.00000 -0.00000 3.00139 D69 -0.00613 0.00000 -0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00456 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00001 0.00001 0.00002 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 -0.00000 0.00002 -0.00001 0.00001 -2.96453 D90 0.17931 0.00000 0.00003 -0.00001 0.00001 0.17932 D91 0.19232 0.00000 0.00003 -0.00001 0.00002 0.19234 D92 -2.94702 0.00000 0.00003 -0.00001 0.00002 -2.94700 D93 -3.14097 -0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 -0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 -0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 -0.00000 0.00000 -0.00000 3.12440 D112 -0.01080 0.00000 -0.00000 0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-9.514325D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641757 2.626064 2 9 0 -3.561106 -1.002401 1.756600 3 9 0 -6.955653 -0.902765 -1.472364 4 8 0 -0.769954 0.268944 -1.209490 5 7 0 -2.130614 1.985612 0.760059 6 7 0 1.554262 -1.071639 0.258287 7 7 0 -1.849548 2.695015 -0.354488 8 7 0 -3.718475 3.485805 0.630254 9 7 0 8.607267 0.942463 -1.740263 10 6 0 -1.496285 -0.218683 -0.105505 11 6 0 -0.874465 -1.586278 0.302045 12 6 0 -1.374061 0.792764 1.062281 13 6 0 -2.971539 -0.418622 -0.465977 14 6 0 -0.802688 -2.538969 -0.892605 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653127 -0.967870 1.079331 19 6 0 -5.274815 -0.964052 0.165438 20 6 0 -4.753963 -0.374374 -2.131853 21 6 0 -3.251877 2.459115 1.323192 22 6 0 2.408396 -1.239985 2.402976 23 6 0 -5.662022 -0.746228 -1.150349 24 6 0 3.939743 -0.572674 0.493816 25 6 0 -2.830399 3.583196 -0.386477 26 6 0 5.137021 -0.648893 1.222016 27 6 0 3.977531 -0.103061 -0.828199 28 6 0 6.339016 -0.258833 0.653333 29 6 0 5.174322 0.288176 -1.408372 30 6 0 6.362760 0.213462 -0.667789 31 6 0 7.599854 0.615110 -1.259165 32 1 0 -1.534432 -2.011543 1.065255 33 1 0 -0.322351 1.061074 1.186846 34 1 0 -1.753681 0.384210 1.997443 35 1 0 -0.131602 -2.137473 -1.653278 36 1 0 -1.793623 -2.675193 -1.333732 37 1 0 -0.427016 -3.514977 -0.574558 38 1 0 -0.980845 1.219552 -1.284100 39 1 0 -2.686658 0.069158 -2.520301 40 1 0 -5.989027 -1.252763 0.927839 41 1 0 -5.091596 -0.214714 -3.150113 42 1 0 -3.676757 2.036321 2.222526 43 1 0 3.091389 -1.215988 3.240745 44 1 0 -2.896492 4.326353 -1.168958 45 1 0 5.135851 -1.027388 2.239256 46 1 0 3.050992 -0.047881 -1.389634 47 1 0 7.261732 -0.322035 1.221107 48 1 0 5.196953 0.653397 -2.430173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998520 3.459425 6.050408 2.945755 0.000000 6 N 2.562240 5.330734 8.685754 3.058351 4.814236 7 N 5.872971 4.588791 6.345548 2.789690 1.350728 8 N 7.093379 4.630055 5.844645 4.735676 2.188316 9 N 9.346143 12.809366 15.674218 9.416349 11.074379 10 C 3.816995 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594298 2.913394 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952529 4.121675 6.393142 2.825927 4.996651 15 C 1.749683 4.155503 7.832296 2.984762 4.291445 16 C 5.232140 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618673 3.615665 2.750860 3.594157 18 C 2.537152 6.251126 9.942034 4.299523 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139678 4.562308 21 C 5.881801 3.502221 5.730212 4.167886 1.341102 22 C 1.712962 6.009094 10.139892 5.042687 5.805710 23 C 7.502193 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618532 11.076303 5.078466 6.592795 25 C 7.018105 5.114138 6.190373 3.988364 2.087227 26 C 4.704354 8.721707 12.391808 6.453449 7.744194 27 C 4.966228 8.020040 10.981302 4.777278 6.647899 28 C 6.078595 9.989119 13.478927 7.367911 8.762623 29 C 6.285156 9.380317 12.188467 5.947634 7.806758 30 C 6.760330 10.287813 13.389303 7.153470 8.792990 31 C 8.185126 11.673826 14.635990 8.377111 10.031827 32 H 2.798065 2.367220 6.087573 3.310515 4.052879 33 H 3.247199 3.882278 7.411394 2.563249 2.075267 34 H 3.287766 2.290738 6.384072 3.356400 2.058564 35 H 4.398899 4.967611 6.937212 2.528889 5.178810 36 H 4.822855 3.933495 5.459604 3.119499 5.120609 37 H 3.893295 4.644336 7.088922 3.852117 5.911001 38 H 5.147899 4.565160 6.343343 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611099 5.841446 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375714 42 H 5.775830 3.076409 5.748182 4.832376 2.128835 43 H 2.450049 6.819384 11.102007 6.076149 6.608583 44 H 7.961000 6.115245 6.626652 4.581088 3.128377 45 H 4.437413 8.710376 12.648958 6.960809 8.004231 46 H 4.891118 7.384425 10.043436 3.838288 5.967019 47 H 6.783149 10.857416 14.481923 8.412196 9.682663 48 H 7.108835 9.847555 12.289218 6.102611 8.102199 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602348 10.692838 12.806711 0.000000 10 C 3.188372 2.945577 4.382088 10.300605 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563352 2.419066 3.596580 10.368392 1.549739 13 C 4.629672 3.311499 4.123613 11.727962 1.531760 14 C 3.005465 5.364706 6.864314 10.069068 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499268 4.148117 4.289144 12.852686 2.570415 17 C 5.439417 3.597752 4.422986 12.081562 2.544528 18 C 1.375640 5.978850 7.786797 6.859392 4.379811 19 C 6.830555 5.039002 4.737032 14.141382 3.860864 20 C 6.781788 4.584299 4.858235 13.431674 3.839634 21 C 6.057988 2.199269 1.323619 12.341973 3.506263 22 C 2.314645 6.420119 7.938147 7.768881 4.752060 23 C 7.359680 5.197163 4.985782 14.380969 4.327050 24 C 2.448461 6.701739 8.668227 5.391895 5.480410 25 C 6.427165 1.323615 1.353480 11.816362 4.038947 26 C 3.734120 7.904381 9.791104 4.832196 6.778506 27 C 2.826805 6.481395 8.616005 4.833160 5.522528 28 C 4.869352 8.763190 10.732007 3.509613 7.872064 29 C 4.210901 7.499220 9.667609 3.510463 6.815524 30 C 5.062683 8.584769 10.678223 2.592191 7.890976 31 C 6.457319 9.717801 11.828583 1.163398 9.206840 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988706 2.716211 4.209842 9.397878 2.164734 34 H 4.010816 3.298573 3.917845 11.028660 2.202753 35 H 2.762647 5.290665 7.049924 9.266142 2.817750 36 H 4.039090 5.459046 6.746865 11.019583 2.762498 37 H 3.254074 6.374640 7.829190 10.141298 3.496985 38 H 3.749038 1.948285 4.036740 9.602956 1.929582 39 H 5.196861 3.505228 4.760684 11.354465 2.707596 40 H 7.575112 5.862133 5.262888 14.999653 4.724600 41 H 7.517908 5.176188 5.465389 13.819753 4.711254 42 H 6.393841 3.227006 2.153619 12.953666 3.906306 43 H 3.358371 7.254964 8.677313 7.739139 5.765307 44 H 7.140346 2.102550 2.149266 12.004731 4.873280 45 H 4.093163 8.329441 10.067616 5.636276 7.080759 46 H 2.450291 5.710542 7.898896 5.654725 4.728201 47 H 5.836450 9.726280 11.636739 3.489861 8.858524 48 H 4.844870 7.624294 9.842439 3.491385 7.138911 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557543 3.637757 1.395858 3.607817 4.888575 18 C 3.664766 4.395266 5.858884 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397271 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073049 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515803 6.979309 5.317812 3.577567 25 C 5.569847 3.465015 4.005095 6.469056 6.135270 26 C 6.153292 6.670688 8.285595 6.582109 4.722028 27 C 5.198005 5.745951 6.965655 5.365472 4.114060 28 C 7.343012 7.795168 9.378956 7.654598 5.969860 29 C 6.559491 7.017126 8.230596 6.631999 5.499621 30 C 7.520444 7.949033 9.357852 7.679197 6.297676 31 C 8.893682 9.271020 10.651389 8.982499 7.708059 32 H 1.094942 2.808891 2.635782 2.155654 2.114347 33 H 2.845378 1.092520 3.455362 4.185111 2.616071 34 H 2.744124 1.088832 2.862893 4.219211 3.069577 35 H 2.163088 4.183809 3.525532 1.090954 2.737769 36 H 2.169414 4.235994 2.689349 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740340 3.883479 2.130571 3.605699 4.904355 40 H 5.163487 5.049770 3.426916 5.645038 6.478223 41 H 5.619856 5.707832 3.426486 5.375244 7.004546 42 H 4.966317 2.862693 3.708386 6.236794 5.562466 43 H 4.949856 5.359201 7.150851 5.830840 3.498378 44 H 6.419629 4.447749 4.797353 7.182829 6.978975 45 H 6.339483 6.861281 8.568469 6.881837 4.849364 46 H 4.542868 5.128319 6.104217 4.615561 3.705921 47 H 8.284968 8.708899 10.371857 8.626555 6.868451 48 H 7.024477 7.442774 8.469448 6.967856 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750254 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432156 4.094502 6.831747 4.141346 4.714049 22 C 6.644802 7.241503 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707786 1.467783 9.228710 9.083721 25 C 4.595900 4.086195 7.275291 5.192037 4.733793 26 C 9.103092 9.074957 2.508353 10.470053 10.447744 27 C 8.047283 7.457064 2.478026 9.345294 8.832446 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363061 8.615406 3.758024 10.640931 9.976634 30 C 10.408468 9.852932 4.267242 11.726635 11.228115 31 C 11.747813 11.061671 5.696007 13.049151 12.424068 32 H 2.755000 3.850919 4.315681 3.987151 4.823609 33 H 4.123103 4.469313 3.603005 5.447138 5.719568 34 H 2.910734 4.164711 4.700108 4.191949 5.160254 35 H 4.557900 3.809598 4.073062 5.580080 4.970289 36 H 3.372662 2.980544 5.339608 4.158631 3.833325 37 H 4.559699 4.612159 4.325550 5.527745 5.568754 38 H 3.982591 2.870655 4.855552 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870306 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338938 4.593259 7.099260 3.973366 5.092391 43 H 7.563115 8.277383 2.219312 8.917082 9.545820 44 H 5.476805 4.611389 7.992614 5.951925 5.145308 45 H 9.243345 9.483324 2.740965 10.615399 10.832426 46 H 7.267099 6.483118 2.664670 8.519195 7.846961 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689687 8.684221 4.627762 10.909229 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711839 8.831849 0.000000 24 C 7.848504 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229292 7.992558 0.000000 26 C 8.946707 3.031411 11.056985 1.403410 9.163930 27 C 7.966026 3.767662 9.666355 1.403456 7.754451 28 C 9.991055 4.412899 12.145605 2.424964 9.996027 29 C 9.120047 4.950959 10.888660 2.425607 8.716477 30 C 10.072150 5.213358 12.072665 2.799705 9.795326 31 C 11.306149 6.618451 13.332008 4.228497 10.879398 32 H 4.796137 4.234465 4.852517 5.688891 5.923526 33 H 3.248882 3.772377 6.102533 4.616803 3.889312 34 H 2.646589 4.486130 5.144084 5.965870 4.132300 35 H 6.302707 4.869320 5.724862 4.861528 6.450918 36 H 5.962120 5.803428 4.326551 6.374324 6.414018 37 H 6.875396 4.699028 5.950025 5.372817 7.496378 38 H 3.673156 5.579500 5.078936 5.530393 3.132632 39 H 4.561119 7.205005 3.375561 7.307944 4.113675 40 H 4.628859 8.526014 2.163879 9.961495 5.923754 41 H 5.526698 9.388177 2.146381 9.745329 5.212947 42 H 1.080777 6.913453 4.802097 8.234462 3.148975 43 H 7.577626 1.081162 9.804314 2.946045 8.441355 44 H 3.134277 8.478483 5.777506 8.573178 1.081169 45 H 9.129560 2.740623 11.320889 2.164255 9.571473 46 H 7.305519 4.027150 8.744229 2.147713 6.984396 47 H 10.875716 5.078811 13.146374 3.409895 10.940122 48 H 9.419719 5.892392 11.023350 3.410798 8.786285 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510987 8.385686 33 H 5.721011 4.889233 6.811798 6.127474 6.989193 34 H 7.010732 6.408469 8.228723 7.720494 8.544544 35 H 6.183977 4.658815 7.121702 5.839227 6.976734 36 H 7.659737 6.338584 8.713612 7.572278 8.678387 37 H 6.511577 5.577235 7.608507 6.821599 7.746678 38 H 6.870226 5.151956 7.714897 6.226475 7.437782 39 H 8.702327 6.877811 9.573000 7.942252 9.238214 40 H 11.146307 10.185174 12.371091 11.508811 12.540434 41 H 11.132324 9.362308 12.046869 10.424761 11.728067 42 H 9.267906 8.513049 10.394508 9.725278 10.605123 43 H 2.929416 4.310472 4.261212 5.311818 5.293566 44 H 9.747162 8.184620 10.470878 9.027858 10.144002 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305284 0.000000 34 H 9.906939 2.580053 1.778741 0.000000 35 H 8.216291 3.061734 4.281751 4.724171 0.000000 36 H 9.953345 2.502549 4.741060 4.523082 1.775829 37 H 9.053008 2.485090 4.904462 4.855810 1.774381 38 H 8.601998 4.033102 2.562090 3.473269 3.482402 39 H 10.377903 4.302692 4.507414 4.623820 3.485579 40 H 13.889911 4.520846 6.126349 4.664964 6.461758 41 H 12.858352 5.800978 6.571343 6.164229 5.526216 42 H 11.887135 4.723773 3.643594 2.545261 6.708989 43 H 6.627848 5.173382 4.588805 5.251775 5.931970 44 H 11.133496 6.856809 4.778918 5.183879 7.047001 45 H 4.583455 6.843940 5.938115 7.036813 6.643054 46 H 4.598775 5.559547 4.387194 5.894393 3.816386 47 H 2.672886 8.958305 7.709246 9.076297 8.137524 48 H 2.673323 8.039370 6.611486 8.245457 6.065148 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120404 4.662395 2.400291 0.000000 40 H 4.973875 6.189570 6.007238 4.954067 0.000000 41 H 4.497758 6.267658 4.736813 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229190 4.223847 43 H 6.849706 5.676360 6.556613 8.259969 9.370424 44 H 7.089789 8.242456 3.651735 4.471449 6.714675 45 H 7.968634 6.712015 7.407885 9.222117 11.204175 46 H 5.511460 4.978117 4.227675 5.849165 9.409801 47 H 9.698661 8.516816 8.751722 10.635866 13.286643 48 H 7.819837 7.242078 6.308662 7.905744 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431053 7.577736 0.000000 44 H 5.418924 4.165960 9.274575 0.000000 45 H 11.589065 9.329987 2.284377 10.237040 0.000000 46 H 8.332398 7.915440 4.775617 7.386147 4.298246 47 H 13.104343 11.234555 4.719095 11.424072 2.460390 48 H 10.350178 10.114486 6.331455 8.976922 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213131489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670258728 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 -0.000002 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1876. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2874 1262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000739 -0.000000563 -0.000001039 2 9 0.000000640 -0.000000946 0.000000815 3 9 -0.000000603 0.000000913 0.000002134 4 8 -0.000000447 0.000000548 0.000000489 5 7 0.000000511 -0.000000282 0.000002234 6 7 -0.000000117 0.000000238 -0.000001076 7 7 -0.000000880 -0.000000646 0.000001571 8 7 -0.000000490 -0.000001175 0.000002574 9 7 -0.000000701 0.000000815 -0.000002680 10 6 -0.000000067 0.000000078 0.000000498 11 6 0.000000197 -0.000000292 -0.000000570 12 6 0.000000493 -0.000000662 0.000000998 13 6 -0.000000167 0.000000300 0.000000891 14 6 -0.000000415 0.000000505 -0.000001098 15 6 0.000000544 -0.000001287 -0.000001119 16 6 0.000000237 -0.000000190 0.000001100 17 6 -0.000000606 0.000001043 0.000001228 18 6 0.000000324 -0.000000316 -0.000001454 19 6 0.000000010 -0.000000039 0.000001456 20 6 -0.000000823 0.000001271 0.000001578 21 6 0.000000938 -0.000000406 0.000002845 22 6 0.000001028 -0.000002182 -0.000001688 23 6 -0.000000368 0.000000706 0.000001833 24 6 0.000000163 -0.000000238 -0.000001777 25 6 0.000000928 0.000001517 0.000004108 26 6 0.000000580 -0.000000776 -0.000002288 27 6 -0.000000241 0.000000427 -0.000001628 28 6 0.000000207 -0.000000406 -0.000002667 29 6 -0.000000403 0.000000651 -0.000001735 30 6 -0.000000212 0.000000280 -0.000002261 31 6 -0.000000547 0.000000548 -0.000002473 32 1 0.000000401 -0.000000548 -0.000000490 33 1 0.000000512 -0.000000682 0.000000756 34 1 0.000000763 -0.000001119 0.000000923 35 1 -0.000000650 0.000000915 -0.000001131 36 1 -0.000000531 0.000000743 -0.000000817 37 1 -0.000000259 0.000000316 -0.000001803 38 1 -0.000000477 0.000000795 0.000001080 39 1 -0.000000946 0.000001454 0.000001070 40 1 0.000000356 -0.000000450 0.000001610 41 1 -0.000001180 0.000001835 0.000001828 42 1 0.000000894 -0.000001204 0.000002571 43 1 0.000001262 -0.000001965 -0.000001828 44 1 -0.000000429 0.000000669 0.000003533 45 1 0.000000843 -0.000001363 -0.000002467 46 1 -0.000000527 0.000000716 -0.000001181 47 1 0.000000444 -0.000000808 -0.000002878 48 1 -0.000000926 0.000001257 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004108 RMS 0.000001238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000868 RMS 0.000000121 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= 2.09D-11 DEPred=-9.51D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 7.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-4.68417149D-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= 2.00982433D-03 Quartic linear search produced a step of -0.63156. Iteration 1 RMS(Cart)= 0.00004131 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 -0.00000 2.62439 R35 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 -0.00000 1.94573 A17 1.85766 0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 -0.00000 0.00000 -0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 -0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 -0.00000 0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 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-0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 -0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000264 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-5.175127D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641730 2.626067 2 9 0 -3.561116 -1.002411 1.756590 3 9 0 -6.955641 -0.902768 -1.472397 4 8 0 -0.769950 0.268969 -1.209470 5 7 0 -2.130634 1.985610 0.760088 6 7 0 1.554266 -1.071630 0.258286 7 7 0 -1.849569 2.695027 -0.354450 8 7 0 -3.718515 3.485782 0.630283 9 7 0 8.607280 0.942409 -1.740290 10 6 0 -1.496286 -0.218672 -0.105495 11 6 0 -0.874461 -1.586267 0.302044 12 6 0 -1.374072 0.792765 1.062301 13 6 0 -2.971536 -0.418614 -0.465979 14 6 0 -0.802681 -2.538949 -0.892613 15 6 0 0.487239 -1.411435 0.912906 16 6 0 -3.933905 -0.794986 0.471487 17 6 0 -3.418626 -0.215427 -1.772595 18 6 0 2.653132 -0.967861 1.079330 19 6 0 -5.274814 -0.964059 0.165417 20 6 0 -4.753949 -0.374361 -2.131867 21 6 0 -3.251909 2.459092 1.323215 22 6 0 2.408400 -1.239976 2.402975 23 6 0 -5.662013 -0.746227 -1.150371 24 6 0 3.939749 -0.572674 0.493812 25 6 0 -2.830426 3.583201 -0.386434 26 6 0 5.137019 -0.648834 1.222032 27 6 0 3.977548 -0.103131 -0.828229 28 6 0 6.339015 -0.258788 0.653343 29 6 0 5.174340 0.288092 -1.408407 30 6 0 6.362770 0.213436 -0.667805 31 6 0 7.599866 0.615068 -1.259187 32 1 0 -1.534426 -2.011540 1.065252 33 1 0 -0.322365 1.061083 1.186871 34 1 0 -1.753692 0.384200 1.997458 35 1 0 -0.131601 -2.137442 -1.653286 36 1 0 -1.793617 -2.675178 -1.333737 37 1 0 -0.427000 -3.514957 -0.574575 38 1 0 -0.980848 1.219577 -1.284075 39 1 0 -2.686644 0.069183 -2.520297 40 1 0 -5.989030 -1.252779 0.927810 41 1 0 -5.091576 -0.214695 -3.150128 42 1 0 -3.676792 2.036282 2.222540 43 1 0 3.091393 -1.215985 3.240745 44 1 0 -2.896521 4.326366 -1.168908 45 1 0 5.135843 -1.027268 2.239294 46 1 0 3.051015 -0.047995 -1.389678 47 1 0 7.261725 -0.321943 1.221133 48 1 0 5.196979 0.653257 -2.430228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452131 0.000000 3 F 8.766258 4.686053 0.000000 4 O 4.549445 4.266677 6.301180 0.000000 5 N 4.998501 3.459417 6.050406 2.945756 0.000000 6 N 2.562240 5.330744 8.685752 3.058348 4.814251 7 N 5.872951 4.588782 6.345542 2.789694 1.350728 8 N 7.093362 4.630034 5.844623 4.735674 2.188317 9 N 9.346145 12.809385 15.674213 9.416355 11.074428 10 C 3.816985 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110419 6.371543 2.395308 3.813933 12 C 3.594280 2.913392 6.360302 2.408375 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826774 14 C 3.952538 4.121673 6.393133 2.825929 4.996651 15 C 1.749683 4.155512 7.832297 2.984756 4.291448 16 C 5.232143 1.354063 3.594606 3.737409 3.326679 17 C 6.231268 3.618674 3.615665 2.750860 3.594158 18 C 2.537153 6.251140 9.942035 4.299517 5.631103 19 C 6.550699 2.338817 2.347631 4.868724 4.352017 20 C 7.391094 4.115507 2.358297 4.139678 4.562308 21 C 5.881784 3.502203 5.730199 4.167884 1.341102 22 C 1.712961 6.009107 10.139896 5.042677 5.805714 23 C 7.502195 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618547 11.076302 5.078464 6.592820 25 C 7.018085 5.114127 6.190367 3.988368 2.087228 26 C 4.704354 8.721715 12.391806 6.453437 7.744189 27 C 4.966231 8.020065 10.981302 4.777294 6.647968 28 C 6.078596 9.989130 13.478923 7.367903 8.762630 29 C 6.285159 9.380341 12.188465 5.947649 7.806830 30 C 6.760332 10.287832 13.389300 7.153473 8.793031 31 C 8.185128 11.673845 14.635985 8.377116 10.031874 32 H 2.798066 2.367227 6.087578 3.310515 4.052876 33 H 3.247178 3.882279 7.411394 2.563245 2.075267 34 H 3.287749 2.290739 6.384079 3.356400 2.058564 35 H 4.398908 4.967607 6.937193 2.528888 5.178809 36 H 4.822861 3.933488 5.459593 3.119510 5.120609 37 H 3.893309 4.644341 7.088919 3.852117 5.911001 38 H 5.147881 4.565157 6.343340 0.976575 2.467270 39 H 6.424908 4.494973 4.501902 2.330643 3.839631 40 H 6.968564 2.577660 2.611099 5.841445 5.040091 41 H 8.343925 5.199874 2.600570 4.761988 5.375715 42 H 5.775814 3.076385 5.748168 4.832372 2.128835 43 H 2.450048 6.819399 11.102013 6.076140 6.608588 44 H 7.960980 6.115234 6.626643 4.581093 3.128377 45 H 4.437414 8.710379 12.648958 6.960790 8.004197 46 H 4.891121 7.384456 10.043438 3.838322 5.967121 47 H 6.783149 10.857423 14.481918 8.412182 9.682653 48 H 7.108838 9.847584 12.289216 6.102637 8.102296 6 7 8 9 10 6 N 0.000000 7 N 5.113632 0.000000 8 N 6.979298 2.255649 0.000000 9 N 7.602346 10.692891 12.806779 0.000000 10 C 3.188376 2.945577 4.382083 10.300617 0.000000 11 C 2.483039 4.439740 5.824265 10.023410 1.556622 12 C 3.563365 2.419066 3.596580 10.368429 1.549739 13 C 4.629673 3.311496 4.123600 11.727968 1.531760 14 C 3.005461 5.364708 6.864305 10.069051 2.546434 15 C 1.297128 4.891819 6.461499 8.860875 2.528675 16 C 5.499273 4.148110 4.289124 12.852697 2.570415 17 C 5.439413 3.597751 4.422974 12.081558 2.544528 18 C 1.375641 5.978861 7.786813 6.859393 4.379813 19 C 6.830558 5.038995 4.737009 14.141389 3.860864 20 C 6.781783 4.584296 4.858220 13.431666 3.839634 21 C 6.058002 2.199269 1.323619 12.342032 3.506258 22 C 2.314644 6.420120 7.938156 7.768884 4.752059 23 C 7.359679 5.197157 4.985761 14.380967 4.327050 24 C 2.448461 6.701762 8.668258 5.391895 5.480416 25 C 6.427179 1.323615 1.353480 11.816422 4.038947 26 C 3.734124 7.904373 9.791103 4.832196 6.778503 27 C 2.826800 6.481469 8.616086 4.833160 5.522549 28 C 4.869354 8.763195 10.732020 3.509612 7.872064 29 C 4.210896 7.499298 9.667697 3.510463 6.815544 30 C 5.062682 8.584812 10.678277 2.592191 7.890987 31 C 6.457318 9.717849 11.828645 1.163398 9.206851 32 H 3.327859 4.926118 5.931272 10.929368 2.141607 33 H 2.988724 2.716210 4.209845 9.397921 2.164734 34 H 4.010828 3.298573 3.917845 11.028694 2.202754 35 H 2.762646 5.290665 7.049913 9.266127 2.817747 36 H 4.039087 5.459051 6.746854 11.019568 2.762500 37 H 3.254062 6.374641 7.829182 10.141263 3.496985 38 H 3.749041 1.948289 4.036740 9.602976 1.929582 39 H 5.196854 3.505231 4.760678 11.354455 2.707597 40 H 7.575116 5.862124 5.262862 14.999663 4.724600 41 H 7.517901 5.176186 5.465376 13.819739 4.711254 42 H 6.393854 3.227006 2.153619 12.953726 3.906299 43 H 3.358371 7.254967 8.677325 7.739146 5.765306 44 H 7.140360 2.102550 2.149266 12.004794 4.873281 45 H 4.093171 8.329404 10.067581 5.636275 7.080748 46 H 2.450280 5.710655 7.899010 5.654725 4.728234 47 H 5.836454 9.726266 11.636732 3.489862 8.858519 48 H 4.844864 7.624403 9.842559 3.491386 7.138938 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520907 0.000000 14 C 1.529693 3.904933 3.062967 0.000000 15 C 1.502646 2.888823 3.853588 2.488992 0.000000 16 C 3.164654 3.069651 1.395225 3.834936 4.485685 17 C 3.557542 3.637759 1.395858 3.607810 4.888572 18 C 3.664766 4.395278 5.858885 4.277794 2.217103 19 C 4.446225 4.371112 2.449747 4.857950 5.827533 20 C 4.737411 4.794628 2.440110 4.672655 6.149489 21 C 4.802081 2.524082 3.400150 5.990745 5.397274 22 C 3.912928 4.498505 6.152174 4.781138 2.437327 23 C 5.073049 5.064667 2.795423 5.185884 6.520193 24 C 4.923491 5.515823 6.979312 5.317805 3.577567 25 C 5.569848 3.465015 4.005092 6.469056 6.135273 26 C 6.153296 6.670685 8.285593 6.582120 4.722031 27 C 5.197999 5.746005 6.965667 5.365440 4.114057 28 C 7.343014 7.795174 9.378955 7.654603 5.969862 29 C 6.559486 7.017179 8.230608 6.631967 5.499619 30 C 7.520442 7.949064 9.357857 7.679183 6.297675 31 C 8.893680 9.271055 10.651395 8.982483 7.708059 32 H 1.094942 2.808888 2.635786 2.155655 2.114347 33 H 2.845380 1.092520 3.455361 4.185115 2.616077 34 H 2.744124 1.088832 2.862897 4.219210 3.069581 35 H 2.163088 4.183810 3.525520 1.090954 2.737772 36 H 2.169414 4.235995 2.689345 1.093208 3.441912 37 H 2.165300 4.704549 4.009214 1.093104 2.733722 38 H 3.224881 2.417080 2.704772 3.783055 3.728838 39 H 3.740339 3.883481 2.130571 3.605694 4.904350 40 H 5.163488 5.049770 3.426916 5.645032 6.478229 41 H 5.619854 5.707834 3.426486 5.375235 7.004542 42 H 4.966309 2.862692 3.708374 6.236781 5.562468 43 H 4.949855 5.359205 7.150854 5.830840 3.498378 44 H 6.419630 4.447749 4.797350 7.182830 6.978978 45 H 6.339493 6.861256 8.568462 6.881866 4.849371 46 H 4.542859 5.128399 6.104236 4.615506 3.705916 47 H 8.284972 8.708892 10.371852 8.626568 6.868453 48 H 7.024469 7.442845 8.469464 6.967809 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617281 6.750250 0.000000 19 C 1.385750 2.785996 7.980449 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432140 4.094495 6.831764 4.141329 4.714040 22 C 6.644810 7.241500 1.373309 8.007158 8.521345 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876823 7.707782 1.467784 9.228716 9.083716 25 C 4.595892 4.086196 7.275303 5.192028 4.733791 26 C 9.103095 9.074949 2.508354 10.470056 10.447737 27 C 8.047298 7.457065 2.478026 9.345305 8.832444 28 C 10.288511 10.054781 3.777564 11.645450 11.437858 29 C 9.363076 8.615406 3.758024 10.640941 9.976631 30 C 10.408478 9.852928 4.267242 11.726641 11.228108 31 C 11.747823 11.061667 5.696008 13.049158 12.424060 32 H 2.755006 3.850923 4.315681 3.987157 4.823614 33 H 4.123104 4.469312 3.603021 5.447139 5.719568 34 H 2.910738 4.164716 4.700119 4.191954 5.160260 35 H 4.557890 3.809581 4.073064 5.580066 4.970270 36 H 3.372653 2.980542 5.339607 4.158620 3.833319 37 H 4.559700 4.612155 4.325541 5.527745 5.568750 38 H 3.982588 2.870653 4.855551 5.030650 4.182784 39 H 3.354582 1.084370 6.522728 3.870307 2.149734 40 H 2.154378 3.869789 8.648184 1.083839 3.414479 41 H 3.846172 2.167109 8.856414 3.404110 1.084593 42 H 3.338918 4.593251 7.099277 3.973346 5.092380 43 H 7.563124 8.277381 2.219313 8.917092 9.545819 44 H 5.476797 4.611389 7.992625 5.951915 5.145305 45 H 9.243344 9.483315 2.740967 10.615401 10.832419 46 H 7.267120 6.483125 2.664670 8.519209 7.846962 47 H 11.230666 11.092504 4.655797 12.597287 12.474845 48 H 9.689706 8.684224 4.627762 10.909241 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847488 0.000000 23 C 4.711826 8.831853 0.000000 24 C 7.848532 2.536775 9.743063 0.000000 25 C 2.089060 7.647819 5.229286 7.992584 0.000000 26 C 8.946707 3.031409 11.056983 1.403410 9.163922 27 C 7.966100 3.767667 9.666358 1.403456 7.754529 28 C 9.991068 4.412899 12.145602 2.424965 9.996032 29 C 9.120125 4.950965 10.888661 2.425607 8.716562 30 C 10.072199 5.213361 12.072664 2.799706 9.795373 31 C 11.306204 6.618454 13.332006 4.228498 10.879453 32 H 4.796128 4.234465 4.852522 5.688890 5.923524 33 H 3.248884 3.772381 6.102533 4.616829 3.889311 34 H 2.646590 4.486134 5.144091 5.965889 4.132301 35 H 6.302698 4.869324 5.724845 4.861525 6.450916 36 H 5.962109 5.803428 4.326541 6.374319 6.414021 37 H 6.875389 4.699025 5.950022 5.372800 7.496379 38 H 3.673157 5.579493 5.078934 5.530400 3.132637 39 H 4.561116 7.204997 3.375561 7.307935 4.113680 40 H 4.628841 8.526025 2.163879 9.961503 5.923743 41 H 5.526691 9.388173 2.146381 9.745321 5.212947 42 H 1.080777 6.913464 4.802082 8.234491 3.148975 43 H 7.577638 1.081162 9.804319 2.946048 8.441359 44 H 3.134276 8.478484 5.777498 8.573203 1.081169 45 H 9.129528 2.740616 11.320887 2.164256 9.571432 46 H 7.305623 4.027157 8.744235 2.147713 6.984513 47 H 10.875710 5.078808 13.146370 3.409895 10.940106 48 H 9.419824 5.892398 11.023352 3.410798 8.786404 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510981 8.385685 33 H 5.721007 4.889301 6.811806 6.127540 6.989231 34 H 7.010731 6.408518 8.228729 7.720543 8.544574 35 H 6.183993 4.658782 7.121711 5.839195 6.976723 36 H 7.659748 6.338557 8.713618 7.572250 8.678376 37 H 6.511587 5.577180 7.608507 6.821544 7.746649 38 H 6.870213 5.151994 7.714891 6.226513 7.437798 39 H 8.702315 6.877808 9.572987 7.942247 9.238205 40 H 11.146313 10.185187 12.371097 11.508824 12.540444 41 H 11.132314 9.362300 12.046856 10.424750 11.728054 42 H 9.267909 8.513119 10.394523 9.725353 10.605172 43 H 2.929411 4.310482 4.261211 5.311829 5.293572 44 H 9.747152 8.184701 10.470882 9.027947 10.144051 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303244 3.305283 0.000000 34 H 9.906971 2.580050 1.778741 0.000000 35 H 8.216277 3.061735 4.281757 4.724171 0.000000 36 H 9.953331 2.502548 4.741064 4.523080 1.775829 37 H 9.052976 2.485093 4.904465 4.855810 1.774381 38 H 8.602017 4.033101 2.562088 3.473270 3.482400 39 H 10.377894 4.302695 4.507413 4.623824 3.485562 40 H 13.889921 4.520852 6.126350 4.664969 6.461746 41 H 12.858338 5.800983 6.571342 6.164235 5.526195 42 H 11.887190 4.723760 3.643598 2.545261 6.708977 43 H 6.627855 5.173382 4.588810 5.251781 5.931974 44 H 11.133554 6.856809 4.778917 5.183879 7.047000 45 H 4.583454 6.843950 5.938083 7.036790 6.643089 46 H 4.598775 5.559538 4.387294 5.894463 3.816323 47 H 2.672886 8.958309 7.709238 9.076291 8.137542 48 H 2.673324 8.039362 6.611572 8.245522 6.065098 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978967 4.819331 0.000000 39 H 3.120408 4.662391 2.400290 0.000000 40 H 4.973862 6.189571 6.007235 4.954068 0.000000 41 H 4.497754 6.267653 4.736811 2.502193 4.302630 42 H 6.196073 7.014361 4.497941 5.229185 4.223825 43 H 6.849704 5.676356 6.556607 8.259962 9.370438 44 H 7.089794 8.242457 3.651740 4.471454 6.714663 45 H 7.968662 6.712054 7.407857 9.222105 11.204179 46 H 5.511414 4.978032 4.227743 5.849167 9.409818 47 H 9.698675 8.516830 8.751706 10.635851 13.286647 48 H 7.819796 7.242002 6.308719 7.905743 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431050 7.577751 0.000000 44 H 5.418923 4.165960 9.274578 0.000000 45 H 11.589057 9.329960 2.284358 10.236997 0.000000 46 H 8.332392 7.915536 4.775630 7.386268 4.298247 47 H 13.104330 11.234553 4.719090 11.424055 2.460388 48 H 10.350167 10.114585 6.331468 8.977049 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628935 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211872782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7668999603 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.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= -0.000001 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2253 2128. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001038 -0.000001800 -0.000001250 2 9 0.000000629 -0.000000930 0.000000652 3 9 -0.000000695 0.000000908 0.000002129 4 8 -0.000000510 0.000000729 0.000000321 5 7 0.000000118 -0.000000493 0.000001673 6 7 0.000000198 -0.000000336 -0.000001176 7 7 0.000000158 0.000000318 0.000002436 8 7 0.000000444 -0.000000002 0.000003443 9 7 -0.000000656 0.000000844 -0.000002694 10 6 -0.000000042 0.000000011 0.000000594 11 6 0.000000104 -0.000000101 -0.000000518 12 6 0.000000483 -0.000000513 0.000000937 13 6 -0.000000237 0.000000327 0.000000898 14 6 -0.000000361 0.000000407 -0.000001123 15 6 0.000000213 -0.000000179 -0.000000871 16 6 0.000000337 -0.000000258 0.000001270 17 6 -0.000000645 0.000001043 0.000001266 18 6 0.000000434 -0.000000797 -0.000001494 19 6 0.000000023 -0.000000020 0.000001481 20 6 -0.000000814 0.000001228 0.000001605 21 6 0.000000700 -0.000000826 0.000002719 22 6 0.000000896 -0.000001126 -0.000001553 23 6 -0.000000311 0.000000744 0.000001736 24 6 0.000000225 -0.000000370 -0.000001788 25 6 -0.000000372 -0.000000092 0.000003044 26 6 0.000000363 -0.000000865 -0.000002355 27 6 -0.000000419 0.000000453 -0.000001392 28 6 0.000000208 -0.000000541 -0.000002318 29 6 -0.000000644 0.000000716 -0.000001843 30 6 -0.000000254 0.000000256 -0.000002259 31 6 -0.000000206 0.000000660 -0.000002660 32 1 0.000000352 -0.000000581 -0.000000525 33 1 0.000000486 -0.000000709 0.000000789 34 1 0.000000719 -0.000001137 0.000000866 35 1 -0.000000635 0.000000914 -0.000001107 36 1 -0.000000533 0.000000767 -0.000000809 37 1 -0.000000267 0.000000308 -0.000001786 38 1 -0.000000417 0.000000735 0.000001092 39 1 -0.000000918 0.000001438 0.000001101 40 1 0.000000348 -0.000000451 0.000001610 41 1 -0.000001200 0.000001828 0.000001841 42 1 0.000000817 -0.000001199 0.000002586 43 1 0.000001212 -0.000001836 -0.000001883 44 1 -0.000000352 0.000000679 0.000003554 45 1 0.000000837 -0.000001370 -0.000002534 46 1 -0.000000494 0.000000724 -0.000001161 47 1 0.000000517 -0.000000807 -0.000002930 48 1 -0.000000878 0.000001303 -0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003554 RMS 0.000001213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000056 Search for a local minimum. Step number 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= -4.55D-12 DEPred=-5.18D-11 R= 8.79D-02 Trust test= 8.79D-02 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-7.44525441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Quartic linear search produced a step of -0.48110. Iteration 1 RMS(Cart)= 0.00004394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 -0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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-0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 -0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 -0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 -0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 -0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 -0.00000 0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 -0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 -0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 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3.13391 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000281 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.093198D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641744 2.626068 2 9 0 -3.561107 -1.002401 1.756600 3 9 0 -6.955654 -0.902761 -1.472365 4 8 0 -0.769954 0.268938 -1.209491 5 7 0 -2.130613 1.985610 0.760057 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849547 2.695011 -0.354491 8 7 0 -3.718472 3.485804 0.630251 9 7 0 8.607264 0.942466 -1.740264 10 6 0 -1.496285 -0.218687 -0.105506 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374060 0.792762 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892602 15 6 0 0.487234 -1.411447 0.912908 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418636 -0.215444 -1.772592 18 6 0 2.653126 -0.967868 1.079332 19 6 0 -5.274816 -0.964050 0.165438 20 6 0 -4.753963 -0.374373 -2.131854 21 6 0 -3.251874 2.459115 1.323191 22 6 0 2.408396 -1.239988 2.402976 23 6 0 -5.662022 -0.746226 -1.150349 24 6 0 3.939741 -0.572672 0.493816 25 6 0 -2.830389 3.583201 -0.386474 26 6 0 5.137020 -0.648895 1.222015 27 6 0 3.977528 -0.103054 -0.828198 28 6 0 6.339015 -0.258834 0.653332 29 6 0 5.174319 0.288182 -1.408371 30 6 0 6.362758 0.213465 -0.667789 31 6 0 7.599852 0.615113 -1.259166 32 1 0 -1.534432 -2.011544 1.065258 33 1 0 -0.322350 1.061071 1.186845 34 1 0 -1.753682 0.384208 1.997441 35 1 0 -0.131603 -2.137479 -1.653276 36 1 0 -1.793624 -2.675200 -1.333728 37 1 0 -0.427016 -3.514982 -0.574553 38 1 0 -0.980843 1.219548 -1.284102 39 1 0 -2.686657 0.069156 -2.520301 40 1 0 -5.989028 -1.252760 0.927839 41 1 0 -5.091596 -0.214712 -3.150114 42 1 0 -3.676755 2.036321 2.222523 43 1 0 3.091390 -1.215993 3.240744 44 1 0 -2.896482 4.326358 -1.168955 45 1 0 5.135851 -1.027393 2.239253 46 1 0 3.050989 -0.047871 -1.389632 47 1 0 7.261731 -0.322039 1.221105 48 1 0 5.196950 0.653406 -2.430171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998509 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058347 4.814230 7 N 5.872960 4.588790 6.345544 2.789691 1.350727 8 N 7.093368 4.630055 5.844642 4.735677 2.188317 9 N 9.346143 12.809365 15.674216 9.416347 11.074374 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813932 12 C 3.594287 2.913394 6.360299 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393145 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291442 16 C 5.232137 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251126 9.942034 4.299520 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881789 3.502222 5.730211 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805710 23 C 7.502191 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618531 11.076302 5.078464 6.592790 25 C 7.018093 5.114143 6.190381 3.988370 2.087227 26 C 4.704354 8.721706 12.391808 6.453447 7.744192 27 C 4.966228 8.020039 10.981300 4.777274 6.647891 28 C 6.078595 9.989119 13.478926 7.367909 8.762620 29 C 6.285156 9.380315 12.188465 5.947630 7.806751 30 C 6.760330 10.287813 13.389302 7.153468 8.792985 31 C 8.185126 11.673825 14.635988 8.377109 10.031823 32 H 2.798064 2.367221 6.087575 3.310515 4.052877 33 H 3.247186 3.882278 7.411393 2.563250 2.075267 34 H 3.287756 2.290737 6.384070 3.356400 2.058563 35 H 4.398902 4.967610 6.937213 2.528889 5.178810 36 H 4.822858 3.933495 5.459607 3.119501 5.120610 37 H 3.893301 4.644337 7.088926 3.852117 5.911001 38 H 5.147891 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761987 5.375711 42 H 5.775818 3.076408 5.748180 4.832376 2.128835 43 H 2.450050 6.819386 11.102009 6.076150 6.608584 44 H 7.960988 6.115249 6.626660 4.581094 3.128377 45 H 4.437414 8.710376 12.648958 6.960808 8.004230 46 H 4.891117 7.384423 10.043434 3.838284 5.967009 47 H 6.783150 10.857416 14.481922 8.412195 9.682662 48 H 7.108835 9.847553 12.289216 6.102607 8.102191 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692833 12.806705 0.000000 10 C 3.188369 2.945576 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368389 1.549738 13 C 4.629669 3.311498 4.123613 11.727960 1.531760 14 C 3.005468 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499266 4.148115 4.289143 12.852685 2.570415 17 C 5.439415 3.597749 4.422985 12.081560 2.544528 18 C 1.375640 5.978845 7.786792 6.859393 4.379809 19 C 6.830554 5.039000 4.737031 14.141381 3.860864 20 C 6.781786 4.584295 4.858234 13.431671 3.839633 21 C 6.057982 2.199269 1.323620 12.341967 3.506264 22 C 2.314645 6.420119 7.938147 7.768881 4.752060 23 C 7.359679 5.197159 4.985780 14.380967 4.327049 24 C 2.448461 6.701733 8.668222 5.391895 5.480408 25 C 6.427159 1.323615 1.353480 11.816351 4.038952 26 C 3.734120 7.904378 9.791101 4.832196 6.778505 27 C 2.826806 6.481387 8.615996 4.833160 5.522526 28 C 4.869352 8.763187 10.732003 3.509613 7.872063 29 C 4.210901 7.499212 9.667600 3.510463 6.815522 30 C 5.062683 8.584764 10.678216 2.592191 7.890975 31 C 6.457319 9.717796 11.828576 1.163398 9.206838 32 H 3.327859 4.926118 5.931281 10.929371 2.141607 33 H 2.988699 2.716212 4.209842 9.397874 2.164734 34 H 4.010812 3.298573 3.917844 11.028658 2.202753 35 H 2.762650 5.290664 7.049924 9.266145 2.817750 36 H 4.039092 5.459047 6.746868 11.019586 2.762499 37 H 3.254077 6.374640 7.829191 10.141299 3.496985 38 H 3.749031 1.948285 4.036741 9.602951 1.929583 39 H 5.196859 3.505225 4.760683 11.354462 2.707596 40 H 7.575110 5.862130 5.262886 14.999652 4.724600 41 H 7.517907 5.176183 5.465387 13.819751 4.711254 42 H 6.393836 3.227006 2.153618 12.953661 3.906306 43 H 3.358371 7.254966 8.677315 7.739138 5.765308 44 H 7.140341 2.102550 2.149265 12.004719 4.873285 45 H 4.093162 8.329441 10.067615 5.636277 7.080758 46 H 2.450292 5.710531 7.898885 5.654725 4.728198 47 H 5.836450 9.726278 11.636737 3.489862 8.858523 48 H 4.844871 7.624285 9.842429 3.491385 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005103 6.469063 6.135269 26 C 6.153292 6.670686 8.285594 6.582108 4.722027 27 C 5.198005 5.745945 6.965653 5.365476 4.114060 28 C 7.343011 7.795166 9.378955 7.654598 5.969860 29 C 6.559492 7.017121 8.230594 6.632002 5.499622 30 C 7.520444 7.949030 9.357850 7.679199 6.297676 31 C 8.893682 9.271017 10.651388 8.982501 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478224 41 H 5.619857 5.707831 3.426486 5.375247 7.004546 42 H 4.966316 2.862693 3.708386 6.236793 5.562464 43 H 4.949856 5.359202 7.150853 5.830839 3.498378 44 H 6.419633 4.447750 4.797361 7.182836 6.978975 45 H 6.339482 6.861281 8.568468 6.881835 4.849363 46 H 4.542870 5.128312 6.104214 4.615567 3.705922 47 H 8.284967 8.708898 10.371856 8.626554 6.868450 48 H 7.024478 7.442768 8.469446 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094502 6.831742 4.141346 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707784 1.467783 9.228709 9.083719 25 C 4.595906 4.086204 7.275284 5.192044 4.733802 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457061 2.478026 9.345293 8.832444 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726633 11.228113 31 C 11.747812 11.061669 5.696008 13.049150 12.424065 32 H 2.755001 3.850921 4.315681 3.987153 4.823611 33 H 4.123103 4.469312 3.603000 5.447137 5.719567 34 H 2.910732 4.164710 4.700105 4.191947 5.160252 35 H 4.557899 3.809598 4.073064 5.580080 4.970290 36 H 3.372663 2.980548 5.339609 4.158633 3.833329 37 H 4.559701 4.612162 4.325552 5.527748 5.568759 38 H 3.982591 2.870655 4.855547 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856420 3.404110 1.084593 42 H 3.338936 4.593258 7.099256 3.973364 5.092389 43 H 7.563116 8.277384 2.219312 8.917084 9.545821 44 H 5.476812 4.611398 7.992607 5.951932 5.145317 45 H 9.243345 9.483323 2.740965 10.615399 10.832425 46 H 7.267097 6.483115 2.664671 8.519193 7.846958 47 H 11.230665 11.092513 4.655797 12.597286 12.474854 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848498 2.536774 9.743062 0.000000 25 C 2.089060 7.647814 5.229301 7.992550 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163923 27 C 7.966018 3.767662 9.666353 1.403456 7.754440 28 C 9.991051 4.412899 12.145604 2.424964 9.996019 29 C 9.120039 4.950960 10.888658 2.425607 8.716466 30 C 10.072144 5.213358 12.072664 2.799705 9.795316 31 C 11.306143 6.618451 13.332006 4.228497 10.879388 32 H 4.796137 4.234464 4.852519 5.688891 5.923530 33 H 3.248881 3.772376 6.102532 4.616798 3.889310 34 H 2.646589 4.486130 5.144082 5.965867 4.132300 35 H 6.302707 4.869320 5.724863 4.861530 6.450924 36 H 5.962122 5.803428 4.326554 6.374325 6.414029 37 H 6.875397 4.699026 5.950028 5.372818 7.496385 38 H 3.673157 5.579499 5.078936 5.530388 3.132638 39 H 4.561119 7.205005 3.375561 7.307941 4.113684 40 H 4.628858 8.526015 2.163880 9.961494 5.923760 41 H 5.526697 9.388178 2.146381 9.745328 5.212956 42 H 1.080777 6.913453 4.802095 8.234457 3.148975 43 H 7.577627 1.081162 9.804316 2.946044 8.441354 44 H 3.134277 8.478481 5.777514 8.573170 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571469 46 H 7.305509 4.027151 8.744227 2.147713 6.984384 47 H 10.875713 5.078810 13.146373 3.409895 10.940115 48 H 9.419710 5.892392 11.023347 3.410798 8.786272 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721009 4.889226 6.811796 6.127469 6.989189 34 H 7.010732 6.408465 8.228722 7.720490 8.544542 35 H 6.183977 4.658820 7.121702 5.839232 6.976737 36 H 7.659737 6.338588 8.713613 7.572281 8.678389 37 H 6.511575 5.577239 7.608507 6.821603 7.746680 38 H 6.870222 5.151948 7.714893 6.226468 7.437777 39 H 8.702325 6.877808 9.572997 7.942249 9.238211 40 H 11.146306 10.185172 12.371090 11.508810 12.540433 41 H 11.132323 9.362306 12.046867 10.424758 11.728065 42 H 9.267904 8.513042 10.394506 9.725271 10.605118 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747155 8.184609 10.470870 9.027846 10.143992 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305282 0.000000 34 H 9.906937 2.580051 1.778741 0.000000 35 H 8.216294 3.061735 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904461 4.855809 1.774381 38 H 8.601993 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623818 3.485580 40 H 13.889910 4.520847 6.126348 4.664962 6.461757 41 H 12.858349 5.800981 6.571342 6.164227 5.526217 42 H 11.887130 4.723772 3.643594 2.545260 6.708989 43 H 6.627848 5.173381 4.588807 5.251778 5.931970 44 H 11.133485 6.856813 4.778917 5.183879 7.047007 45 H 4.583455 6.843939 5.938114 7.036814 6.643053 46 H 4.598775 5.559548 4.387185 5.894388 3.816393 47 H 2.672886 8.958304 7.709245 9.076296 8.137524 48 H 2.673323 8.039371 6.611480 8.245453 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973875 6.189573 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736812 2.502194 4.302630 42 H 6.196091 7.014371 4.497942 5.229189 4.223844 43 H 6.849704 5.676357 6.556613 8.259969 9.370426 44 H 7.089800 8.242463 3.651740 4.471458 6.714681 45 H 7.968632 6.712012 7.407882 9.222116 11.204175 46 H 5.511466 4.978125 4.227665 5.849161 9.409800 47 H 9.698660 8.516814 8.751719 10.635864 13.286643 48 H 7.819842 7.242083 6.308654 7.905741 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577738 0.000000 44 H 5.418934 4.165960 9.274574 0.000000 45 H 11.589064 9.329987 2.284376 10.237036 0.000000 46 H 8.332395 7.915432 4.775618 7.386135 4.298246 47 H 13.104342 11.234553 4.719094 11.424065 2.460390 48 H 10.350175 10.114478 6.331455 8.976908 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217054588 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674181697 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.44D-15 for 2806. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2449 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3118 589. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001131 -0.000002024 -0.000001240 2 9 0.000000701 -0.000000972 0.000000948 3 9 -0.000000457 0.000000923 0.000002186 4 8 -0.000000425 0.000000693 0.000000530 5 7 0.000000162 -0.000000444 0.000002031 6 7 0.000000043 -0.000000440 -0.000001249 7 7 0.000000385 0.000000732 0.000002502 8 7 0.000000745 -0.000000060 0.000003983 9 7 -0.000000682 0.000000808 -0.000002694 10 6 0.000000000 0.000000078 0.000000341 11 6 0.000000069 -0.000000192 -0.000000535 12 6 0.000000390 -0.000000623 0.000001018 13 6 -0.000000152 0.000000285 0.000000974 14 6 -0.000000338 0.000000559 -0.000001073 15 6 0.000000347 -0.000000062 -0.000000916 16 6 0.000000015 -0.000000213 0.000000852 17 6 -0.000000690 0.000001019 0.000001176 18 6 0.000000354 -0.000000866 -0.000001660 19 6 0.000000115 -0.000000025 0.000001491 20 6 -0.000000794 0.000001256 0.000001652 21 6 0.000000229 -0.000000810 0.000002468 22 6 0.000000783 -0.000001005 -0.000001383 23 6 -0.000000535 0.000000693 0.000001773 24 6 0.000000261 -0.000000383 -0.000001798 25 6 -0.000000594 -0.000000326 0.000002466 26 6 0.000000535 -0.000000733 -0.000002219 27 6 -0.000000302 0.000000373 -0.000001639 28 6 0.000000279 -0.000000449 -0.000002597 29 6 -0.000000451 0.000000715 -0.000001748 30 6 -0.000000274 0.000000249 -0.000002263 31 6 -0.000000451 0.000000596 -0.000002500 32 1 0.000000389 -0.000000619 -0.000000538 33 1 0.000000461 -0.000000659 0.000000727 34 1 0.000000798 -0.000001081 0.000000917 35 1 -0.000000655 0.000000910 -0.000001120 36 1 -0.000000530 0.000000776 -0.000000782 37 1 -0.000000265 0.000000315 -0.000001780 38 1 -0.000000471 0.000000681 0.000001078 39 1 -0.000000958 0.000001438 0.000001081 40 1 0.000000343 -0.000000443 0.000001568 41 1 -0.000001188 0.000001831 0.000001831 42 1 0.000000946 -0.000001195 0.000002489 43 1 0.000001220 -0.000001846 -0.000001787 44 1 -0.000000341 0.000000706 0.000003564 45 1 0.000000841 -0.000001324 -0.000002498 46 1 -0.000000540 0.000000704 -0.000001149 47 1 0.000000456 -0.000000795 -0.000002908 48 1 -0.000000906 0.000001250 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003983 RMS 0.000001218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000445 RMS 0.000000074 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= -3.37D-11 DEPred=-3.09D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.65376537D-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= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00002 0.00002 0.00519 D2 -3.12497 0.00000 0.00000 0.00001 0.00001 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00001 -0.00001 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34438 0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00001 -0.00001 0.01370 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99269 D19 0.15679 0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00001 -0.00001 -0.00432 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00237 0.00000 0.00000 0.00001 0.00001 -0.00235 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00000 0.00001 0.00001 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00968 -0.00000 0.00000 -0.00002 -0.00002 -0.00970 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00000 -0.00000 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90205 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 -0.00000 -0.00000 1.88128 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24756 D65 -2.23667 0.00000 0.00000 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-0.00000 3.13565 D84 -0.00623 0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00005 -0.00005 -2.96457 D90 0.17932 -0.00000 0.00000 -0.00005 -0.00005 0.17928 D91 0.19234 -0.00000 0.00000 -0.00005 -0.00005 0.19229 D92 -2.94700 -0.00000 0.00000 -0.00005 -0.00005 -2.94705 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 -0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.485774D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641744 2.626064 2 9 0 -3.561112 -1.002411 1.756592 3 9 0 -6.955646 -0.902765 -1.472386 4 8 0 -0.769952 0.268962 -1.209477 5 7 0 -2.130627 1.985610 0.760081 6 7 0 1.554265 -1.071635 0.258285 7 7 0 -1.849561 2.695024 -0.354459 8 7 0 -3.718500 3.485790 0.630280 9 7 0 8.607276 0.942424 -1.740281 10 6 0 -1.496286 -0.218676 -0.105499 11 6 0 -0.874462 -1.586271 0.302042 12 6 0 -1.374068 0.792764 1.062295 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802683 -2.538954 -0.892614 15 6 0 0.487237 -1.411439 0.912905 16 6 0 -3.933904 -0.794986 0.471490 17 6 0 -3.418630 -0.215429 -1.772594 18 6 0 2.653130 -0.967865 1.079330 19 6 0 -5.274814 -0.964058 0.165423 20 6 0 -4.753954 -0.374362 -2.131862 21 6 0 -3.251897 2.459099 1.323212 22 6 0 2.408397 -1.239975 2.402976 23 6 0 -5.662016 -0.746226 -1.150364 24 6 0 3.939747 -0.572674 0.493813 25 6 0 -2.830418 3.583198 -0.386445 26 6 0 5.137018 -0.648842 1.222031 27 6 0 3.977544 -0.103120 -0.828223 28 6 0 6.339014 -0.258792 0.653344 29 6 0 5.174336 0.288107 -1.408400 30 6 0 6.362767 0.213443 -0.667800 31 6 0 7.599862 0.615081 -1.259180 32 1 0 -1.534428 -2.011543 1.065250 33 1 0 -0.322360 1.061078 1.186864 34 1 0 -1.753689 0.384201 1.997453 35 1 0 -0.131598 -2.137451 -1.653285 36 1 0 -1.793618 -2.675179 -1.333742 37 1 0 -0.427008 -3.514964 -0.574573 38 1 0 -0.980848 1.219570 -1.284082 39 1 0 -2.686650 0.069179 -2.520298 40 1 0 -5.989029 -1.252776 0.927819 41 1 0 -5.091584 -0.214696 -3.150123 42 1 0 -3.676778 2.036294 2.222540 43 1 0 3.091389 -1.215980 3.240746 44 1 0 -2.896513 4.326361 -1.168921 45 1 0 5.135842 -1.027287 2.239289 46 1 0 3.051010 -0.047978 -1.389671 47 1 0 7.261724 -0.321953 1.221132 48 1 0 5.196975 0.653281 -2.430218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452128 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998508 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330741 8.685753 3.058351 4.814247 7 N 5.872959 4.588787 6.345545 2.789693 1.350728 8 N 7.093368 4.630044 5.844633 4.735675 2.188316 9 N 9.346145 12.809379 15.674215 9.416354 11.074413 10 C 3.816989 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371543 2.395309 3.813933 12 C 3.594287 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393137 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984758 4.291447 16 C 5.232142 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251134 9.942035 4.299519 5.631098 19 C 6.550697 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562308 21 C 5.881791 3.502212 5.730205 4.167885 1.341102 22 C 1.712961 6.009100 10.139893 5.042678 5.805708 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618541 11.076302 5.078465 6.592811 25 C 7.018093 5.114131 6.190366 3.988366 2.087228 26 C 4.704354 8.721710 12.391807 6.453440 7.744185 27 C 4.966231 8.020058 10.981303 4.777292 6.647951 28 C 6.078596 9.989125 13.478924 7.367904 8.762622 29 C 6.285158 9.380334 12.188467 5.947647 7.806812 30 C 6.760332 10.287825 13.389301 7.153473 8.793018 31 C 8.185127 11.673839 14.635987 8.377115 10.031859 32 H 2.798066 2.367223 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563247 2.075267 34 H 3.287756 2.290739 6.384076 3.356400 2.058564 35 H 4.398903 4.967609 6.937204 2.528890 5.178811 36 H 4.822860 3.933491 5.459598 3.119503 5.120608 37 H 3.893304 4.644337 7.088918 3.852117 5.911001 38 H 5.147889 4.565158 6.343341 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330643 3.839630 40 H 6.968561 2.577660 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775820 3.076396 5.748175 4.832374 2.128834 43 H 2.450048 6.819390 11.102009 6.076140 6.608579 44 H 7.960988 6.115238 6.626644 4.581090 3.128377 45 H 4.437414 8.710375 12.648957 6.960794 8.004197 46 H 4.891120 7.384448 10.043439 3.838316 5.967100 47 H 6.783149 10.857418 14.481919 8.412185 9.682648 48 H 7.108838 9.847577 12.289219 6.102632 8.102274 6 7 8 9 10 6 N 0.000000 7 N 5.113629 0.000000 8 N 6.979295 2.255649 0.000000 9 N 7.602347 10.692874 12.806757 0.000000 10 C 3.188376 2.945578 4.382085 10.300613 0.000000 11 C 2.483039 4.439741 5.824268 10.023411 1.556622 12 C 3.563362 2.419066 3.596580 10.368417 1.549739 13 C 4.629673 3.311498 4.123606 11.727967 1.531760 14 C 3.005461 5.364708 6.864309 10.069055 2.546434 15 C 1.297128 4.891817 6.461498 8.860875 2.528675 16 C 5.499272 4.148114 4.289133 12.852694 2.570415 17 C 5.439415 3.597752 4.422979 12.081560 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830558 5.038999 4.737019 14.141387 3.860864 20 C 6.781786 4.584298 4.858227 13.431669 3.839634 21 C 6.057999 2.199269 1.323619 12.342013 3.506260 22 C 2.314644 6.420114 7.938147 7.768884 4.752057 23 C 7.359680 5.197160 4.985770 14.380968 4.327050 24 C 2.448461 6.701754 8.668246 5.391895 5.480414 25 C 6.427176 1.323615 1.353480 11.816404 4.038946 26 C 3.734124 7.904369 9.791095 4.832196 6.778503 27 C 2.826801 6.481451 8.616066 4.833160 5.522545 28 C 4.869354 8.763187 10.732008 3.509612 7.872063 29 C 4.210897 7.499278 9.667674 3.510463 6.815540 30 C 5.062682 8.584798 10.678258 2.592191 7.890983 31 C 6.457318 9.717834 11.828624 1.163398 9.206848 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988720 2.716210 4.209844 9.397907 2.164734 34 H 4.010826 3.298573 3.917844 11.028684 2.202754 35 H 2.762643 5.290667 7.049920 9.266128 2.817750 36 H 4.039086 5.459048 6.746858 11.019570 2.762498 37 H 3.254066 6.374641 7.829185 10.141276 3.496985 38 H 3.749042 1.948288 4.036740 9.602971 1.929582 39 H 5.196858 3.505230 4.760681 11.354459 2.707597 40 H 7.575115 5.862129 5.262874 14.999660 4.724600 41 H 7.517904 5.176187 5.465382 13.819745 4.711254 42 H 6.393851 3.227006 2.153619 12.953706 3.906302 43 H 3.358371 7.254959 8.677312 7.739145 5.765304 44 H 7.140357 2.102550 2.149266 12.004776 4.873280 45 H 4.093170 8.329405 10.067579 5.636275 7.080749 46 H 2.450282 5.710632 7.898986 5.654725 4.728228 47 H 5.836453 9.726261 11.636723 3.489861 8.858519 48 H 4.844865 7.624379 9.842532 3.491386 7.138933 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488992 0.000000 16 C 3.164653 3.069652 1.395225 3.834938 4.485683 17 C 3.557543 3.637758 1.395858 3.607813 4.888573 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446224 4.371112 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672659 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397272 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073049 5.064666 2.795423 5.185888 6.520192 24 C 4.923491 5.515816 6.979311 5.317807 3.577567 25 C 5.569846 3.465015 4.005092 6.469055 6.135271 26 C 6.153296 6.670681 8.285593 6.582119 4.722030 27 C 5.198000 5.745992 6.965665 5.365445 4.114057 28 C 7.343014 7.795168 9.378954 7.654603 5.969862 29 C 6.559487 7.017166 8.230606 6.631973 5.499619 30 C 7.520442 7.949054 9.357856 7.679186 6.297676 31 C 8.893680 9.271044 10.651394 8.982487 7.708059 32 H 1.094942 2.808889 2.635784 2.155654 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616074 34 H 2.744124 1.088832 2.862895 4.219211 3.069579 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478227 41 H 5.619855 5.707833 3.426486 5.375239 7.004544 42 H 4.966312 2.862692 3.708380 6.236786 5.562466 43 H 4.949855 5.359198 7.150850 5.830842 3.498378 44 H 6.419629 4.447749 4.797350 7.182828 6.978977 45 H 6.339491 6.861256 8.568463 6.881863 4.849370 46 H 4.542860 5.128383 6.104233 4.615515 3.705916 47 H 8.284972 8.708888 10.371852 8.626568 6.868453 48 H 7.024471 7.442829 8.469462 6.967817 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094498 6.831757 4.141337 4.714044 22 C 6.644805 7.241500 1.373309 8.007153 8.521344 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876821 7.707784 1.467784 9.228714 9.083718 25 C 4.595893 4.086193 7.275298 5.192029 4.733788 26 C 9.103093 9.074951 2.508354 10.470054 10.447740 27 C 8.047294 7.457066 2.478027 9.345303 8.832446 28 C 10.288509 10.054783 3.777564 11.645448 11.437861 29 C 9.363072 8.615408 3.758024 10.640939 9.976633 30 C 10.408475 9.852930 4.267242 11.726639 11.228111 31 C 11.747820 11.061669 5.696008 13.049156 12.424063 32 H 2.755004 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603014 5.447139 5.719568 34 H 2.910737 4.164714 4.700115 4.191952 5.160257 35 H 4.557895 3.809591 4.073061 5.580074 4.970281 36 H 3.372656 2.980541 5.339607 4.158625 3.833320 37 H 4.559698 4.612156 4.325547 5.527743 5.568751 38 H 3.982589 2.870653 4.855552 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846171 2.167109 8.856416 3.404109 1.084593 42 H 3.338928 4.593255 7.099270 3.973356 5.092385 43 H 7.563118 8.277380 2.219313 8.917086 9.545818 44 H 5.476799 4.611386 7.992621 5.951917 5.145303 45 H 9.243342 9.483318 2.740967 10.615398 10.832421 46 H 7.267116 6.483125 2.664670 8.519206 7.846964 47 H 11.230664 11.092507 4.655798 12.597286 12.474848 48 H 9.689702 8.684225 4.627762 10.909239 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848522 2.536775 9.743064 0.000000 25 C 2.089060 7.647814 5.229286 7.992575 0.000000 26 C 8.946700 3.031409 11.056983 1.403410 9.163918 27 C 7.966082 3.767666 9.666358 1.403456 7.754512 28 C 9.991057 4.412899 12.145603 2.424965 9.996025 29 C 9.120105 4.950964 10.888662 2.425607 8.716542 30 C 10.072183 5.213361 12.072665 2.799706 9.795359 31 C 11.306186 6.618454 13.332007 4.228498 10.879436 32 H 4.796132 4.234465 4.852520 5.688891 5.923524 33 H 3.248883 3.772374 6.102533 4.616819 3.889312 34 H 2.646589 4.486129 5.144088 5.965882 4.132300 35 H 6.302703 4.869321 5.724854 4.861523 6.450917 36 H 5.962113 5.803429 4.326545 6.374320 6.414017 37 H 6.875392 4.699031 5.950022 5.372808 7.496377 38 H 3.673157 5.579493 5.078934 5.530398 3.132634 39 H 4.561117 7.204999 3.375561 7.307939 4.113675 40 H 4.628849 8.526020 2.163879 9.961500 5.923746 41 H 5.526694 9.388174 2.146381 9.745324 5.212943 42 H 1.080777 6.913454 4.802089 8.234480 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441351 44 H 3.134277 8.478479 5.777498 8.573195 1.081169 45 H 9.129527 2.740618 11.320887 2.164256 9.571434 46 H 7.305601 4.027155 8.744235 2.147713 6.984490 47 H 10.875702 5.078809 13.146370 3.409895 10.940102 48 H 9.419801 5.892397 11.023354 3.410798 8.786378 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132631 8.076688 7.510982 8.385685 33 H 5.721002 4.889285 6.811798 6.127524 6.989219 34 H 7.010727 6.408507 8.228724 7.720531 8.544565 35 H 6.183988 4.658785 7.121707 5.839199 6.976723 36 H 7.659747 6.338560 8.713617 7.572253 8.678377 37 H 6.511591 5.577194 7.608514 6.821559 7.746661 38 H 6.870215 5.151987 7.714891 6.226506 7.437794 39 H 8.702319 6.877811 9.572991 7.942251 9.238209 40 H 11.146310 10.185184 12.371094 11.508821 12.540441 41 H 11.132318 9.362304 12.046861 10.424755 11.728059 42 H 9.267900 8.513101 10.394512 9.725333 10.605155 43 H 2.929412 4.310480 4.261212 5.311827 5.293571 44 H 9.747149 8.184683 10.470875 9.027926 10.144036 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303231 3.305283 0.000000 34 H 9.906961 2.580052 1.778741 0.000000 35 H 8.216278 3.061735 4.281755 4.724172 0.000000 36 H 9.953333 2.502549 4.741062 4.523081 1.775829 37 H 9.052988 2.485091 4.904464 4.855810 1.774381 38 H 8.602012 4.033101 2.562090 3.473270 3.482403 39 H 10.377897 4.302694 4.507414 4.623822 3.485572 40 H 13.889918 4.520850 6.126350 4.664967 6.461752 41 H 12.858343 5.800981 6.571343 6.164232 5.526207 42 H 11.887171 4.723766 3.643596 2.545260 6.708984 43 H 6.627854 5.173382 4.588801 5.251774 5.931972 44 H 11.133537 6.856808 4.778918 5.183879 7.047001 45 H 4.583454 6.843949 5.938083 7.036790 6.643081 46 H 4.598775 5.559539 4.387273 5.894449 3.816332 47 H 2.672886 8.958309 7.709233 9.076287 8.137538 48 H 2.673323 8.039364 6.611553 8.245507 6.065105 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662393 2.400289 0.000000 40 H 4.973868 6.189568 6.007236 4.954067 0.000000 41 H 4.497755 6.267654 4.736810 2.502193 4.302630 42 H 6.196080 7.014364 4.497941 5.229187 4.223836 43 H 6.849707 5.676363 6.556606 8.259963 9.370430 44 H 7.089789 8.242456 3.651737 4.471449 6.714666 45 H 7.968658 6.712053 7.407861 9.222108 11.204176 46 H 5.511419 4.978050 4.227731 5.849170 9.409814 47 H 9.698673 8.516834 8.751707 10.635855 13.286644 48 H 7.819801 7.242020 6.308708 7.905746 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431050 7.577737 0.000000 44 H 5.418920 4.165960 9.274571 0.000000 45 H 11.589059 9.329956 2.284362 10.237000 0.000000 46 H 8.332396 7.915516 4.775628 7.386244 4.298246 47 H 13.104334 11.234544 4.719091 11.424051 2.460389 48 H 10.350173 10.114562 6.331465 8.977022 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8211472530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7668599589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2539. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2508 968. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000724 -0.000000667 -0.000001091 2 9 0.000000621 -0.000000926 0.000000685 3 9 -0.000000703 0.000000903 0.000002116 4 8 -0.000000466 0.000000625 0.000000355 5 7 0.000000454 -0.000000361 0.000002025 6 7 0.000000074 0.000000213 -0.000000992 7 7 -0.000000695 -0.000000537 0.000001646 8 7 -0.000000343 -0.000000862 0.000002542 9 7 -0.000000635 0.000000854 -0.000002706 10 6 -0.000000052 0.000000046 0.000000660 11 6 0.000000176 -0.000000198 -0.000000545 12 6 0.000000527 -0.000000608 0.000000959 13 6 -0.000000169 0.000000317 0.000000866 14 6 -0.000000415 0.000000432 -0.000001111 15 6 0.000000427 -0.000001258 -0.000001065 16 6 0.000000338 -0.000000232 0.000001334 17 6 -0.000000665 0.000001063 0.000001185 18 6 0.000000411 -0.000000319 -0.000001399 19 6 -0.000000052 -0.000000032 0.000001435 20 6 -0.000000857 0.000001241 0.000001590 21 6 0.000000986 -0.000000458 0.000002870 22 6 0.000001100 -0.000002056 -0.000001813 23 6 -0.000000249 0.000000744 0.000001768 24 6 0.000000125 -0.000000293 -0.000001786 25 6 0.000000654 0.000001191 0.000004146 26 6 0.000000410 -0.000000813 -0.000002347 27 6 -0.000000331 0.000000403 -0.000001455 28 6 0.000000207 -0.000000509 -0.000002445 29 6 -0.000000589 0.000000678 -0.000001797 30 6 -0.000000240 0.000000279 -0.000002258 31 6 -0.000000369 0.000000594 -0.000002581 32 1 0.000000384 -0.000000549 -0.000000496 33 1 0.000000480 -0.000000673 0.000000764 34 1 0.000000735 -0.000001156 0.000000891 35 1 -0.000000639 0.000000927 -0.000001134 36 1 -0.000000543 0.000000739 -0.000000822 37 1 -0.000000255 0.000000311 -0.000001801 38 1 -0.000000434 0.000000798 0.000001105 39 1 -0.000000921 0.000001443 0.000001093 40 1 0.000000364 -0.000000454 0.000001632 41 1 -0.000001183 0.000001829 0.000001848 42 1 0.000000816 -0.000001213 0.000002641 43 1 0.000001259 -0.000001940 -0.000001886 44 1 -0.000000406 0.000000637 0.000003544 45 1 0.000000838 -0.000001385 -0.000002496 46 1 -0.000000489 0.000000744 -0.000001168 47 1 0.000000491 -0.000000816 -0.000002904 48 1 -0.000000902 0.000001301 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004146 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000706 RMS 0.000000108 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= 5.00D-12 DEPred=-3.49D-11 R=-1.44D-01 Trust test=-1.44D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.75195551D-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= 2.00982432D-03 Quartic linear search produced a step of -0.50907. Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 -0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 -0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 -0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A23 1.88277 0.00000 -0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 -0.00000 2.14289 A28 2.10572 0.00000 -0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 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D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.144865D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641743 2.626064 2 9 0 -3.561111 -1.002407 1.756595 3 9 0 -6.955648 -0.902761 -1.472380 4 8 0 -0.769953 0.268955 -1.209481 5 7 0 -2.130622 1.985609 0.760075 6 7 0 1.554263 -1.071633 0.258286 7 7 0 -1.849557 2.695020 -0.354467 8 7 0 -3.718493 3.485791 0.630272 9 7 0 8.607273 0.942437 -1.740277 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374065 0.792762 1.062291 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802685 -2.538960 -0.892612 15 6 0 0.487237 -1.411442 0.912905 16 6 0 -3.933904 -0.794984 0.471492 17 6 0 -3.418632 -0.215432 -1.772594 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964054 0.165428 20 6 0 -4.753957 -0.374364 -2.131860 21 6 0 -3.251891 2.459101 1.323206 22 6 0 2.408398 -1.239985 2.402975 23 6 0 -5.662018 -0.746224 -1.150359 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830408 3.583201 -0.386450 26 6 0 5.137017 -0.648850 1.222028 27 6 0 3.977540 -0.103107 -0.828218 28 6 0 6.339013 -0.258797 0.653343 29 6 0 5.174332 0.288122 -1.408394 30 6 0 6.362764 0.213450 -0.667797 31 6 0 7.599859 0.615090 -1.259176 32 1 0 -1.534429 -2.011543 1.065251 33 1 0 -0.322356 1.061075 1.186858 34 1 0 -1.753685 0.384202 1.997450 35 1 0 -0.131600 -2.137459 -1.653284 36 1 0 -1.793620 -2.675185 -1.333739 37 1 0 -0.427010 -3.514969 -0.574569 38 1 0 -0.980846 1.219564 -1.284088 39 1 0 -2.686652 0.069173 -2.520299 40 1 0 -5.989029 -1.252770 0.927825 41 1 0 -5.091587 -0.214699 -3.150120 42 1 0 -3.676773 2.036298 2.222534 43 1 0 3.091391 -1.215994 3.240744 44 1 0 -2.896502 4.326363 -1.168926 45 1 0 5.135843 -1.027303 2.239284 46 1 0 3.051006 -0.047959 -1.389664 47 1 0 7.261724 -0.321965 1.221129 48 1 0 5.196969 0.653305 -2.430209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998506 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058348 4.814240 7 N 5.872957 4.588787 6.345543 2.789692 1.350728 8 N 7.093366 4.630043 5.844631 4.735675 2.188317 9 N 9.346145 12.809375 15.674216 9.416352 11.074401 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594285 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121675 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942035 4.299520 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881788 3.502212 5.730204 4.167885 1.341102 22 C 1.712961 6.009100 10.139894 5.042683 5.805711 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618538 11.076302 5.078465 6.592804 25 C 7.018091 5.114134 6.190372 3.988368 2.087228 26 C 4.704354 8.721708 12.391807 6.453441 7.744183 27 C 4.966230 8.020053 10.981303 4.777288 6.647937 28 C 6.078596 9.989122 13.478924 7.367905 8.762618 29 C 6.285158 9.380330 12.188467 5.947643 7.806798 30 C 6.760332 10.287822 13.389301 7.153471 8.793008 31 C 8.185127 11.673835 14.635988 8.377113 10.031848 32 H 2.798065 2.367223 6.087576 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563248 2.075267 34 H 3.287753 2.290738 6.384075 3.356400 2.058564 35 H 4.398903 4.967610 6.937207 2.528890 5.178811 36 H 4.822859 3.933493 5.459601 3.119503 5.120609 37 H 3.893304 4.644338 7.088922 3.852117 5.911001 38 H 5.147888 4.565159 6.343342 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968558 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775817 3.076395 5.748172 4.832374 2.128835 43 H 2.450049 6.819391 11.102010 6.076146 6.608585 44 H 7.960986 6.115241 6.626650 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960796 8.004200 46 H 4.891120 7.384443 10.043438 3.838310 5.967081 47 H 6.783149 10.857416 14.481919 8.412186 9.682646 48 H 7.108837 9.847572 12.289218 6.102627 8.102256 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692863 12.806743 0.000000 10 C 3.188372 2.945577 4.382085 10.300610 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368409 1.549739 13 C 4.629671 3.311497 4.123605 11.727965 1.531760 14 C 3.005464 5.364708 6.864310 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148113 4.289132 12.852691 2.570415 17 C 5.439415 3.597751 4.422978 12.081560 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830556 5.038998 4.737018 14.141385 3.860864 20 C 6.781785 4.584296 4.858225 13.431670 3.839634 21 C 6.057991 2.199269 1.323619 12.342000 3.506261 22 C 2.314644 6.420119 7.938150 7.768883 4.752059 23 C 7.359679 5.197159 4.985768 14.380968 4.327050 24 C 2.448461 6.701747 8.668239 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816388 4.038949 26 C 3.734123 7.904368 9.791093 4.832196 6.778502 27 C 2.826802 6.481437 8.616050 4.833160 5.522540 28 C 4.869354 8.763184 10.732004 3.509613 7.872061 29 C 4.210898 7.499263 9.667657 3.510464 6.815535 30 C 5.062682 8.584788 10.678247 2.592191 7.890981 31 C 6.457319 9.717823 11.828611 1.163398 9.206845 32 H 3.327859 4.926118 5.931276 10.929369 2.141607 33 H 2.988710 2.716211 4.209844 9.397897 2.164734 34 H 4.010819 3.298573 3.917845 11.028675 2.202754 35 H 2.762646 5.290666 7.049920 9.266133 2.817749 36 H 4.039089 5.459048 6.746859 11.019575 2.762498 37 H 3.254071 6.374641 7.829186 10.141282 3.496985 38 H 3.749037 1.948287 4.036740 9.602964 1.929582 39 H 5.196858 3.505228 4.760680 11.354460 2.707596 40 H 7.575113 5.862127 5.262873 14.999657 4.724600 41 H 7.517905 5.176185 5.465380 13.819746 4.711254 42 H 6.393844 3.227006 2.153618 12.953694 3.906302 43 H 3.358371 7.254966 8.677319 7.739144 5.765307 44 H 7.140350 2.102550 2.149266 12.004759 4.873283 45 H 4.093169 8.329409 10.067582 5.636276 7.080750 46 H 2.450283 5.710612 7.898965 5.654725 4.728222 47 H 5.836453 9.726261 11.636722 3.489862 8.858518 48 H 4.844866 7.624358 9.842510 3.491386 7.138927 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395269 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524083 3.400154 5.990750 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979309 5.317809 3.577567 25 C 5.569849 3.465016 4.005096 6.469059 6.135271 26 C 6.153295 6.670679 8.285592 6.582118 4.722030 27 C 5.198001 5.745980 6.965662 5.365452 4.114058 28 C 7.343013 7.795164 9.378953 7.654604 5.969862 29 C 6.559488 7.017155 8.230603 6.631980 5.499619 30 C 7.520443 7.949046 9.357854 7.679190 6.297676 31 C 8.893681 9.271036 10.651392 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904353 40 H 5.163488 5.049769 3.426916 5.645037 6.478226 41 H 5.619856 5.707833 3.426486 5.375242 7.004544 42 H 4.966312 2.862692 3.708379 6.236786 5.562464 43 H 4.949855 5.359203 7.150853 5.830839 3.498378 44 H 6.419631 4.447750 4.797354 7.182832 6.978976 45 H 6.339490 6.861257 8.568463 6.881859 4.849369 46 H 4.542862 5.128367 6.104229 4.615526 3.705917 47 H 8.284971 8.708886 10.371852 8.626567 6.868453 48 H 7.024472 7.442815 8.469458 6.967826 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432147 4.094497 6.831752 4.141336 4.714043 22 C 6.644805 7.241502 1.373309 8.007153 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707784 1.467784 9.228712 9.083718 25 C 4.595898 4.086198 7.275293 5.192034 4.733795 26 C 9.103091 9.074952 2.508354 10.470053 10.447740 27 C 8.047291 7.457066 2.478027 9.345300 8.832446 28 C 10.288507 10.054784 3.777564 11.645447 11.437861 29 C 9.363069 8.615407 3.758024 10.640937 9.976633 30 C 10.408472 9.852930 4.267242 11.726637 11.228111 31 C 11.747818 11.061669 5.696008 13.049154 12.424064 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910735 4.164713 4.700110 4.191951 5.160256 35 H 4.557897 3.809593 4.073062 5.580076 4.970284 36 H 3.372659 2.980544 5.339608 4.158628 3.833324 37 H 4.559700 4.612158 4.325548 5.527746 5.568754 38 H 3.982590 2.870654 4.855550 5.030651 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338926 4.593253 7.099265 3.973354 5.092383 43 H 7.563119 8.277383 2.219313 8.917087 9.545820 44 H 5.476803 4.611392 7.992616 5.951922 5.145309 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267112 6.483124 2.664670 8.519204 7.846963 47 H 11.230663 11.092507 4.655797 12.597285 12.474849 48 H 9.689698 8.684224 4.627762 10.909236 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711831 8.831851 0.000000 24 C 7.848514 2.536775 9.743063 0.000000 25 C 2.089060 7.647816 5.229292 7.992567 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163914 27 C 7.966067 3.767666 9.666357 1.403456 7.754495 28 C 9.991052 4.412899 12.145603 2.424965 9.996019 29 C 9.120090 4.950963 10.888661 2.425607 8.716524 30 C 10.072172 5.213360 12.072664 2.799706 9.795346 31 C 11.306174 6.618454 13.332007 4.228498 10.879422 32 H 4.796132 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772378 6.102532 4.616812 3.889311 34 H 2.646589 4.486130 5.144087 5.965876 4.132300 35 H 6.302704 4.869320 5.724857 4.861526 6.450921 36 H 5.962115 5.803428 4.326549 6.374322 6.414022 37 H 6.875392 4.699027 5.950025 5.372811 7.496381 38 H 3.673157 5.579496 5.078935 5.530394 3.132637 39 H 4.561116 7.205001 3.375561 7.307939 4.113681 40 H 4.628848 8.526019 2.163879 9.961498 5.923750 41 H 5.526693 9.388176 2.146381 9.745325 5.212950 42 H 1.080777 6.913457 4.802087 8.234473 3.148975 43 H 7.577631 1.081162 9.804317 2.946047 8.441357 44 H 3.134276 8.478482 5.777504 8.573187 1.081169 45 H 9.129529 2.740618 11.320887 2.164256 9.571436 46 H 7.305582 4.027155 8.744234 2.147713 6.984468 47 H 10.875700 5.078809 13.146370 3.409895 10.940099 48 H 9.419780 5.892397 11.023352 3.410798 8.786355 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385686 33 H 5.721000 4.889270 6.811794 6.127510 6.989210 34 H 7.010724 6.408496 8.228720 7.720520 8.544557 35 H 6.183988 4.658793 7.121708 5.839206 6.976727 36 H 7.659746 6.338567 8.713618 7.572260 8.678381 37 H 6.511590 5.577204 7.608514 6.821569 7.746666 38 H 6.870214 5.151977 7.714889 6.226496 7.437788 39 H 8.702320 6.877810 9.572993 7.942251 9.238209 40 H 11.146308 10.185181 12.371092 11.508818 12.540439 41 H 11.132319 9.362305 12.046862 10.424756 11.728061 42 H 9.267898 8.513087 10.394507 9.725319 10.605145 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747145 8.184666 10.470869 9.027907 10.144023 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303221 3.305283 0.000000 34 H 9.906953 2.580051 1.778741 0.000000 35 H 8.216283 3.061735 4.281753 4.724170 0.000000 36 H 9.953337 2.502549 4.741062 4.523081 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562089 3.473269 3.482402 39 H 10.377898 4.302693 4.507413 4.623821 3.485574 40 H 13.889916 4.520849 6.126349 4.664966 6.461754 41 H 12.858345 5.800981 6.571342 6.164231 5.526210 42 H 11.887160 4.723765 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588808 5.251777 5.931970 44 H 11.133521 6.856810 4.778917 5.183879 7.047005 45 H 4.583455 6.843947 5.938086 7.036791 6.643077 46 H 4.598775 5.559541 4.387254 5.894435 3.816344 47 H 2.672886 8.958308 7.709231 9.076285 8.137537 48 H 2.673324 8.039365 6.611535 8.245494 6.065115 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400290 0.000000 40 H 4.973871 6.189571 6.007236 4.954067 0.000000 41 H 4.497758 6.267657 4.736811 2.502194 4.302630 42 H 6.196081 7.014365 4.497941 5.229186 4.223833 43 H 6.849705 5.676358 6.556611 8.259966 9.370430 44 H 7.089794 8.242459 3.651739 4.471455 6.714671 45 H 7.968654 6.712047 7.407863 9.222110 11.204174 46 H 5.511428 4.978065 4.227717 5.849168 9.409811 47 H 9.698672 8.516833 8.751707 10.635857 13.286643 48 H 7.819810 7.242034 6.308696 7.905745 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431053 7.577743 0.000000 44 H 5.418927 4.165960 9.274576 0.000000 45 H 11.589061 9.329958 2.284362 10.237002 0.000000 46 H 8.332396 7.915498 4.775627 7.386222 4.298247 47 H 13.104336 11.234542 4.719090 11.424048 2.460389 48 H 10.350174 10.114543 6.331464 8.976997 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214282941 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671409936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2797 2576. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001024 -0.000001664 -0.000001230 2 9 0.000000659 -0.000000941 0.000000769 3 9 -0.000000602 0.000000912 0.000002150 4 8 -0.000000459 0.000000707 0.000000426 5 7 0.000000220 -0.000000431 0.000001807 6 7 0.000000132 -0.000000274 -0.000001177 7 7 0.000000089 0.000000379 0.000002398 8 7 0.000000449 -0.000000073 0.000003540 9 7 -0.000000588 0.000000855 -0.000002732 10 6 -0.000000047 0.000000062 0.000000517 11 6 0.000000098 -0.000000123 -0.000000527 12 6 0.000000447 -0.000000561 0.000000977 13 6 -0.000000182 0.000000289 0.000000908 14 6 -0.000000355 0.000000486 -0.000001091 15 6 0.000000281 -0.000000430 -0.000000918 16 6 0.000000225 -0.000000234 0.000001132 17 6 -0.000000672 0.000001037 0.000001209 18 6 0.000000439 -0.000000721 -0.000001509 19 6 0.000000031 -0.000000027 0.000001469 20 6 -0.000000812 0.000001243 0.000001620 21 6 0.000000544 -0.000000804 0.000002638 22 6 0.000000877 -0.000001242 -0.000001558 23 6 -0.000000389 0.000000725 0.000001754 24 6 0.000000191 -0.000000368 -0.000001802 25 6 -0.000000279 -0.000000082 0.000002938 26 6 0.000000478 -0.000000798 -0.000002306 27 6 -0.000000314 0.000000424 -0.000001513 28 6 0.000000258 -0.000000454 -0.000002587 29 6 -0.000000448 0.000000707 -0.000001739 30 6 -0.000000179 0.000000287 -0.000002297 31 6 -0.000000624 0.000000529 -0.000002445 32 1 0.000000378 -0.000000595 -0.000000521 33 1 0.000000466 -0.000000677 0.000000756 34 1 0.000000755 -0.000001116 0.000000891 35 1 -0.000000650 0.000000916 -0.000001122 36 1 -0.000000537 0.000000761 -0.000000797 37 1 -0.000000257 0.000000309 -0.000001789 38 1 -0.000000443 0.000000718 0.000001082 39 1 -0.000000939 0.000001441 0.000001091 40 1 0.000000348 -0.000000449 0.000001601 41 1 -0.000001188 0.000001829 0.000001842 42 1 0.000000855 -0.000001213 0.000002577 43 1 0.000001218 -0.000001853 -0.000001844 44 1 -0.000000361 0.000000690 0.000003561 45 1 0.000000840 -0.000001363 -0.000002506 46 1 -0.000000522 0.000000726 -0.000001159 47 1 0.000000455 -0.000000817 -0.000002919 48 1 -0.000000911 0.000001278 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003561 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000031 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= 4.77D-11 DEPred=-4.14D-11 R=-1.15D+00 Trust test=-1.15D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.63096304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002411 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.013205D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641751 2.626066 2 9 0 -3.561107 -1.002403 1.756599 3 9 0 -6.955653 -0.902762 -1.472366 4 8 0 -0.769954 0.268943 -1.209490 5 7 0 -2.130615 1.985611 0.760060 6 7 0 1.554261 -1.071637 0.258287 7 7 0 -1.849549 2.695013 -0.354487 8 7 0 -3.718475 3.485804 0.630256 9 7 0 8.607267 0.942461 -1.740265 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374061 0.792763 1.062281 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538970 -0.892605 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794984 0.471497 17 6 0 -3.418636 -0.215441 -1.772592 18 6 0 2.653127 -0.967869 1.079331 19 6 0 -5.274815 -0.964052 0.165437 20 6 0 -4.753962 -0.374372 -2.131854 21 6 0 -3.251877 2.459114 1.323194 22 6 0 2.408396 -1.239986 2.402976 23 6 0 -5.662022 -0.746226 -1.150350 24 6 0 3.939743 -0.572673 0.493816 25 6 0 -2.830396 3.583198 -0.386473 26 6 0 5.137020 -0.648888 1.222017 27 6 0 3.977531 -0.103064 -0.828201 28 6 0 6.339015 -0.258829 0.653334 29 6 0 5.174322 0.288172 -1.408374 30 6 0 6.362760 0.213462 -0.667790 31 6 0 7.599854 0.615109 -1.259167 32 1 0 -1.534432 -2.011543 1.065256 33 1 0 -0.322352 1.061073 1.186847 34 1 0 -1.753683 0.384208 1.997442 35 1 0 -0.131602 -2.137474 -1.653278 36 1 0 -1.793623 -2.675196 -1.333731 37 1 0 -0.427015 -3.514978 -0.574557 38 1 0 -0.980844 1.219552 -1.284100 39 1 0 -2.686658 0.069160 -2.520301 40 1 0 -5.989028 -1.252764 0.927837 41 1 0 -5.091595 -0.214710 -3.150114 42 1 0 -3.676757 2.036320 2.222527 43 1 0 3.091390 -1.215991 3.240745 44 1 0 -2.896489 4.326356 -1.168954 45 1 0 5.135850 -1.027379 2.239259 46 1 0 3.050992 -0.047887 -1.389637 47 1 0 7.261731 -0.322027 1.221109 48 1 0 5.196954 0.653389 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998515 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058349 4.814234 7 N 5.872966 4.588791 6.345545 2.789690 1.350728 8 N 7.093374 4.630056 5.844643 4.735677 2.188316 9 N 9.346143 12.809366 15.674217 9.416348 11.074380 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594293 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251126 9.942034 4.299522 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139678 4.562306 21 C 5.881795 3.502223 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076303 5.078465 6.592795 25 C 7.018099 5.114141 6.190376 3.988367 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744192 27 C 4.966228 8.020041 10.981302 4.777278 6.647901 28 C 6.078595 9.989119 13.478926 7.367910 8.762621 29 C 6.285156 9.380318 12.188467 5.947634 7.806761 30 C 6.760331 10.287814 13.389303 7.153469 8.792991 31 C 8.185126 11.673827 14.635989 8.377111 10.031828 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287762 2.290737 6.384071 3.356400 2.058563 35 H 4.398900 4.967610 6.937212 2.528889 5.178810 36 H 4.822857 3.933494 5.459606 3.119501 5.120609 37 H 3.893298 4.644336 7.088924 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839626 40 H 6.968555 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775824 3.076410 5.748182 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076149 6.608584 44 H 7.960994 6.115247 6.626654 4.581091 3.128377 45 H 4.437414 8.710375 12.648958 6.960807 8.004227 46 H 4.891118 7.384427 10.043436 3.838289 5.967023 47 H 6.783149 10.857416 14.481922 8.412195 9.682661 48 H 7.108835 9.847556 12.289218 6.102612 8.102203 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979282 2.255649 0.000000 9 N 7.602347 10.692840 12.806712 0.000000 10 C 3.188371 2.945577 4.382089 10.300605 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563350 2.419066 3.596581 10.368393 1.549739 13 C 4.629671 3.311498 4.123614 11.727962 1.531760 14 C 3.005466 5.364706 6.864315 10.069068 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499267 4.148115 4.289144 12.852686 2.570415 17 C 5.439416 3.597749 4.422985 12.081561 2.544528 18 C 1.375640 5.978849 7.786795 6.859392 4.379810 19 C 6.830555 5.039000 4.737032 14.141382 3.860864 20 C 6.781787 4.584296 4.858235 13.431672 3.839634 21 C 6.057986 2.199269 1.323619 12.341973 3.506264 22 C 2.314645 6.420119 7.938148 7.768881 4.752060 23 C 7.359680 5.197160 4.985781 14.380968 4.327050 24 C 2.448461 6.701738 8.668226 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816361 4.038949 26 C 3.734121 7.904378 9.791101 4.832196 6.778506 27 C 2.826805 6.481397 8.616007 4.833160 5.522529 28 C 4.869352 8.763189 10.732004 3.509612 7.872063 29 C 4.210900 7.499222 9.667611 3.510463 6.815525 30 C 5.062683 8.584770 10.678223 2.592191 7.890976 31 C 6.457319 9.717802 11.828583 1.163398 9.206840 32 H 3.327859 4.926119 5.931282 10.929370 2.141607 33 H 2.988704 2.716212 4.209842 9.397879 2.164734 34 H 4.010815 3.298573 3.917844 11.028662 2.202753 35 H 2.762648 5.290664 7.049925 9.266142 2.817750 36 H 4.039090 5.459046 6.746867 11.019583 2.762498 37 H 3.254075 6.374640 7.829191 10.141296 3.496985 38 H 3.749035 1.948285 4.036741 9.602955 1.929583 39 H 5.196860 3.505225 4.760684 11.354463 2.707596 40 H 7.575111 5.862131 5.262888 14.999653 4.724600 41 H 7.517907 5.176184 5.465388 13.819752 4.711254 42 H 6.393840 3.227006 2.153618 12.953667 3.906307 43 H 3.358371 7.254965 8.677314 7.739139 5.765308 44 H 7.140344 2.102550 2.149265 12.004730 4.873283 45 H 4.093163 8.329437 10.067611 5.636276 7.080757 46 H 2.450290 5.710547 7.898900 5.654725 4.728203 47 H 5.836450 9.726277 11.636735 3.489861 8.858523 48 H 4.844870 7.624299 9.842444 3.491385 7.138912 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395266 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400161 5.990755 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515803 6.979308 5.317813 3.577567 25 C 5.569849 3.465015 4.005098 6.469059 6.135270 26 C 6.153292 6.670687 8.285595 6.582110 4.722028 27 C 5.198004 5.745953 6.965655 5.365471 4.114060 28 C 7.343012 7.795167 9.378955 7.654599 5.969860 29 C 6.559491 7.017128 8.230597 6.631998 5.499621 30 C 7.520444 7.949034 9.357852 7.679197 6.297676 31 C 8.893681 9.271021 10.651389 8.982499 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069577 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966318 2.862693 3.708387 6.236794 5.562465 43 H 4.949856 5.359202 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797356 7.182832 6.978975 45 H 6.339484 6.861278 8.568468 6.881839 4.849365 46 H 4.542868 5.128323 6.104217 4.615559 3.705921 47 H 8.284968 8.708897 10.371856 8.626556 6.868451 48 H 7.024477 7.442777 8.469449 6.967854 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094502 6.831746 4.141346 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707786 1.467784 9.228710 9.083720 25 C 4.595902 4.086198 7.275288 5.192039 4.733796 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047283 7.457063 2.478026 9.345295 8.832446 28 C 10.288507 10.054788 3.777563 11.645447 11.437865 29 C 9.363061 8.615406 3.758024 10.640931 9.976634 30 C 10.408468 9.852931 4.267242 11.726635 11.228114 31 C 11.747813 11.061670 5.696007 13.049151 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603004 5.447138 5.719568 34 H 2.910732 4.164710 4.700108 4.191947 5.160253 35 H 4.557899 3.809598 4.073063 5.580079 4.970289 36 H 3.372661 2.980546 5.339608 4.158631 3.833327 37 H 4.559700 4.612161 4.325551 5.527747 5.568757 38 H 3.982591 2.870655 4.855550 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593259 7.099259 3.973366 5.092390 43 H 7.563116 8.277384 2.219312 8.917083 9.545820 44 H 5.476808 4.611392 7.992611 5.951928 5.145310 45 H 9.243344 9.483324 2.740965 10.615399 10.832425 46 H 7.267100 6.483118 2.664670 8.519195 7.846961 47 H 11.230665 11.092513 4.655797 12.597287 12.474854 48 H 9.689688 8.684220 4.627762 10.909229 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848503 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229295 7.992556 0.000000 26 C 8.946704 3.031411 11.056985 1.403410 9.163925 27 C 7.966028 3.767663 9.666355 1.403456 7.754452 28 C 9.991053 4.412899 12.145605 2.424964 9.996023 29 C 9.120049 4.950960 10.888659 2.425607 8.716479 30 C 10.072150 5.213358 12.072665 2.799705 9.795325 31 C 11.306149 6.618451 13.332007 4.228497 10.879397 32 H 4.796137 4.234464 4.852518 5.688891 5.923528 33 H 3.248881 3.772377 6.102532 4.616802 3.889311 34 H 2.646589 4.486131 5.144083 5.965870 4.132300 35 H 6.302707 4.869320 5.724862 4.861529 6.450920 36 H 5.962121 5.803428 4.326553 6.374324 6.414023 37 H 6.875397 4.699027 5.950027 5.372816 7.496381 38 H 3.673157 5.579499 5.078936 5.530391 3.132635 39 H 4.561118 7.205005 3.375561 7.307943 4.113678 40 H 4.628859 8.526015 2.163880 9.961495 5.923756 41 H 5.526697 9.388178 2.146381 9.745329 5.212949 42 H 1.080777 6.913454 4.802097 8.234461 3.148975 43 H 7.577627 1.081162 9.804315 2.946045 8.441355 44 H 3.134276 8.478482 5.777508 8.573176 1.081169 45 H 9.129555 2.740622 11.320889 2.164255 9.571467 46 H 7.305523 4.027151 8.744229 2.147713 6.984401 47 H 10.875712 5.078810 13.146374 3.409895 10.940116 48 H 9.419723 5.892393 11.023349 3.410798 8.786289 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076686 7.510986 8.385686 33 H 5.721009 4.889236 6.811797 6.127477 6.989194 34 H 7.010732 6.408472 8.228723 7.720497 8.544546 35 H 6.183979 4.658814 7.121703 5.839227 6.976734 36 H 7.659738 6.338584 8.713613 7.572277 8.678387 37 H 6.511578 5.577233 7.608508 6.821597 7.746677 38 H 6.870223 5.151955 7.714895 6.226475 7.437780 39 H 8.702326 6.877810 9.572998 7.942251 9.238213 40 H 11.146307 10.185174 12.371091 11.508812 12.540434 41 H 11.132323 9.362308 12.046868 10.424760 11.728065 42 H 9.267904 8.513051 10.394507 9.725280 10.605124 43 H 2.929415 4.310473 4.261211 5.311819 5.293566 44 H 9.747157 8.184621 10.470873 9.027860 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303205 3.305283 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216292 3.061734 4.281752 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623818 3.485580 40 H 13.889911 4.520847 6.126348 4.664963 6.461757 41 H 12.858350 5.800980 6.571343 6.164227 5.526217 42 H 11.887136 4.723773 3.643594 2.545261 6.708990 43 H 6.627849 5.173382 4.588806 5.251777 5.931970 44 H 11.133495 6.856811 4.778917 5.183878 7.047003 45 H 4.583455 6.843941 5.938111 7.036812 6.643057 46 H 4.598775 5.559547 4.387199 5.894397 3.816384 47 H 2.672886 8.958305 7.709244 9.076296 8.137526 48 H 2.673323 8.039370 6.611490 8.245461 6.065146 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736812 2.502194 4.302630 42 H 6.196091 7.014372 4.497943 5.229190 4.223847 43 H 6.849705 5.676359 6.556613 8.259969 9.370425 44 H 7.089794 8.242459 3.651737 4.471452 6.714677 45 H 7.968636 6.712018 7.407881 9.222116 11.204175 46 H 5.511458 4.978114 4.227676 5.849164 9.409802 47 H 9.698662 8.516817 8.751719 10.635864 13.286643 48 H 7.819836 7.242074 6.308663 7.905743 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431054 7.577737 0.000000 44 H 5.418926 4.165960 9.274575 0.000000 45 H 11.589064 9.329983 2.284375 10.237034 0.000000 46 H 8.332397 7.915444 4.775619 7.386152 4.298246 47 H 13.104342 11.234552 4.719094 11.424067 2.460390 48 H 10.350177 10.114490 6.331456 8.976926 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214299135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671426359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.55D-15 for 767. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1408 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1273 578. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000931 -0.000001235 -0.000001095 2 9 0.000000654 -0.000000956 0.000000847 3 9 -0.000000524 0.000000917 0.000002163 4 8 -0.000000435 0.000000620 0.000000536 5 7 0.000000474 -0.000000391 0.000002170 6 7 0.000000058 -0.000000050 -0.000001168 7 7 -0.000000386 -0.000000093 0.000002009 8 7 0.000000047 -0.000000705 0.000003142 9 7 -0.000000709 0.000000809 -0.000002682 10 6 -0.000000038 0.000000086 0.000000382 11 6 0.000000091 -0.000000240 -0.000000537 12 6 0.000000407 -0.000000611 0.000001019 13 6 -0.000000197 0.000000269 0.000000939 14 6 -0.000000378 0.000000515 -0.000001103 15 6 0.000000424 -0.000000741 -0.000001015 16 6 0.000000159 -0.000000192 0.000000976 17 6 -0.000000624 0.000001023 0.000001239 18 6 0.000000361 -0.000000570 -0.000001526 19 6 0.000000124 -0.000000039 0.000001540 20 6 -0.000000767 0.000001280 0.000001594 21 6 0.000000609 -0.000000561 0.000002650 22 6 0.000000931 -0.000001621 -0.000001637 23 6 -0.000000525 0.000000694 0.000001767 24 6 0.000000188 -0.000000305 -0.000001761 25 6 0.000000236 0.000000805 0.000003409 26 6 0.000000431 -0.000000788 -0.000002276 27 6 -0.000000313 0.000000379 -0.000001552 28 6 0.000000237 -0.000000514 -0.000002377 29 6 -0.000000671 0.000000686 -0.000001871 30 6 -0.000000338 0.000000231 -0.000002221 31 6 -0.000000151 0.000000682 -0.000002643 32 1 0.000000401 -0.000000574 -0.000000528 33 1 0.000000497 -0.000000683 0.000000741 34 1 0.000000799 -0.000001102 0.000000924 35 1 -0.000000645 0.000000916 -0.000001132 36 1 -0.000000528 0.000000763 -0.000000794 37 1 -0.000000262 0.000000322 -0.000001783 38 1 -0.000000479 0.000000726 0.000001085 39 1 -0.000000960 0.000001442 0.000001072 40 1 0.000000330 -0.000000449 0.000001586 41 1 -0.000001193 0.000001833 0.000001824 42 1 0.000000929 -0.000001208 0.000002543 43 1 0.000001218 -0.000001915 -0.000001821 44 1 -0.000000382 0.000000683 0.000003542 45 1 0.000000857 -0.000001319 -0.000002504 46 1 -0.000000505 0.000000701 -0.000001166 47 1 0.000000498 -0.000000783 -0.000002897 48 1 -0.000000882 0.000001263 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003542 RMS 0.000001212 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 0.000000055 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= -1.50D-11 DEPred=-1.01D-11 R= 1.48D+00 Trust test= 1.48D+00 RLast= 8.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-7.39495570D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 -0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 -0.00000 -0.00000 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D25 3.13202 0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00001 -0.00001 0.01806 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 0.00000 0.00000 -0.00000 -0.00000 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90205 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98730 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20812 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00002 -0.00002 1.88127 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24756 D65 -2.23666 -0.00000 0.00000 -0.00002 -0.00002 -2.23668 D66 0.91768 0.00000 0.00000 -0.00001 -0.00001 0.91767 D67 -0.15295 -0.00000 0.00000 -0.00002 -0.00002 -0.15297 D68 3.00140 0.00000 0.00000 -0.00001 -0.00001 3.00139 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13003 D88 0.00093 0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00005 -0.00005 -2.96458 D90 0.17932 -0.00000 0.00000 -0.00005 -0.00005 0.17927 D91 0.19233 -0.00000 0.00000 -0.00006 -0.00006 0.19227 D92 -2.94700 -0.00000 0.00000 -0.00006 -0.00006 -2.94706 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.409447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641731 2.626065 2 9 0 -3.561113 -1.002414 1.756591 3 9 0 -6.955645 -0.902762 -1.472389 4 8 0 -0.769951 0.268963 -1.209476 5 7 0 -2.130628 1.985608 0.760085 6 7 0 1.554264 -1.071632 0.258285 7 7 0 -1.849563 2.695023 -0.354455 8 7 0 -3.718504 3.485785 0.630283 9 7 0 8.607278 0.942419 -1.740285 10 6 0 -1.496286 -0.218676 -0.105499 11 6 0 -0.874462 -1.586272 0.302041 12 6 0 -1.374069 0.792761 1.062297 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802682 -2.538955 -0.892615 15 6 0 0.487238 -1.411439 0.912904 16 6 0 -3.933904 -0.794987 0.471488 17 6 0 -3.418629 -0.215427 -1.772594 18 6 0 2.653129 -0.967862 1.079329 19 6 0 -5.274814 -0.964058 0.165421 20 6 0 -4.753953 -0.374359 -2.131864 21 6 0 -3.251899 2.459094 1.323215 22 6 0 2.408397 -1.239976 2.402975 23 6 0 -5.662016 -0.746224 -1.150366 24 6 0 3.939747 -0.572673 0.493812 25 6 0 -2.830415 3.583203 -0.386435 26 6 0 5.137016 -0.648830 1.222034 27 6 0 3.977546 -0.103130 -0.828228 28 6 0 6.339012 -0.258782 0.653347 29 6 0 5.174338 0.288094 -1.408406 30 6 0 6.362767 0.213441 -0.667802 31 6 0 7.599864 0.615076 -1.259183 32 1 0 -1.534428 -2.011544 1.065249 33 1 0 -0.322361 1.061076 1.186866 34 1 0 -1.753689 0.384197 1.997454 35 1 0 -0.131598 -2.137450 -1.653287 36 1 0 -1.793617 -2.675180 -1.333743 37 1 0 -0.427006 -3.514964 -0.574576 38 1 0 -0.980847 1.219571 -1.284080 39 1 0 -2.686648 0.069182 -2.520298 40 1 0 -5.989029 -1.252777 0.927816 41 1 0 -5.091582 -0.214691 -3.150124 42 1 0 -3.676782 2.036286 2.222540 43 1 0 3.091389 -1.215984 3.240744 44 1 0 -2.896510 4.326368 -1.168908 45 1 0 5.135839 -1.027264 2.239296 46 1 0 3.051013 -0.047996 -1.389679 47 1 0 7.261721 -0.321934 1.221138 48 1 0 5.196978 0.653258 -2.430227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549446 4.266677 6.301180 0.000000 5 N 4.998496 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330741 8.685753 3.058348 4.814245 7 N 5.872947 4.588785 6.345542 2.789693 1.350728 8 N 7.093356 4.630040 5.844626 4.735675 2.188317 9 N 9.346145 12.809381 15.674215 9.416354 11.074417 10 C 3.816983 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395308 3.813933 12 C 3.594275 2.913393 6.360301 2.408376 1.444506 13 C 4.996788 2.372391 4.137678 2.423330 2.826775 14 C 3.952539 4.121674 6.393138 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984756 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326680 17 C 6.231266 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251135 9.942034 4.299517 5.631095 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139677 4.562306 21 C 5.881778 3.502209 5.730202 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042677 5.805707 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618542 11.076302 5.078464 6.592810 25 C 7.018081 5.114133 6.190372 3.988370 2.087228 26 C 4.704354 8.721710 12.391806 6.453437 7.744179 27 C 4.966231 8.020061 10.981303 4.777293 6.647958 28 C 6.078596 9.989125 13.478923 7.367902 8.762618 29 C 6.285159 9.380337 12.188467 5.947648 7.806820 30 C 6.760332 10.287827 13.389301 7.153473 8.793020 31 C 8.185128 11.673841 14.635987 8.377116 10.031863 32 H 2.798066 2.367224 6.087578 3.310515 4.052876 33 H 3.247173 3.882279 7.411394 2.563247 2.075267 34 H 3.287744 2.290739 6.384076 3.356400 2.058564 35 H 4.398907 4.967609 6.937203 2.528890 5.178811 36 H 4.822863 3.933491 5.459599 3.119505 5.120609 37 H 3.893312 4.644338 7.088921 3.852117 5.911001 38 H 5.147880 4.565158 6.343341 0.976575 2.467269 39 H 6.424908 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040092 41 H 8.343925 5.199874 2.600570 4.761988 5.375713 42 H 5.775807 3.076391 5.748169 4.832373 2.128834 43 H 2.450048 6.819392 11.102010 6.076140 6.608580 44 H 7.960976 6.115239 6.626649 4.581095 3.128378 45 H 4.437414 8.710373 12.648956 6.960790 8.004187 46 H 4.891121 7.384453 10.043440 3.838321 5.967113 47 H 6.783149 10.857417 14.481918 8.412182 9.682641 48 H 7.108838 9.847581 12.289219 6.102636 8.102287 6 7 8 9 10 6 N 0.000000 7 N 5.113627 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602347 10.692879 12.806764 0.000000 10 C 3.188374 2.945577 4.382084 10.300615 0.000000 11 C 2.483039 4.439740 5.824266 10.023411 1.556622 12 C 3.563360 2.419066 3.596580 10.368420 1.549739 13 C 4.629672 3.311497 4.123603 11.727967 1.531759 14 C 3.005462 5.364708 6.864308 10.069054 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148111 4.289129 12.852695 2.570415 17 C 5.439414 3.597750 4.422976 12.081560 2.544528 18 C 1.375641 5.978855 7.786804 6.859393 4.379811 19 C 6.830557 5.038996 4.737014 14.141388 3.860864 20 C 6.781785 4.584295 4.858222 13.431669 3.839633 21 C 6.057996 2.199269 1.323619 12.342018 3.506260 22 C 2.314644 6.420114 7.938147 7.768884 4.752057 23 C 7.359680 5.197157 4.985764 14.380968 4.327049 24 C 2.448461 6.701753 8.668247 5.391896 5.480414 25 C 6.427174 1.323615 1.353480 11.816407 4.038950 26 C 3.734124 7.904363 9.791090 4.832196 6.778501 27 C 2.826800 6.481460 8.616075 4.833160 5.522547 28 C 4.869354 8.763184 10.732005 3.509613 7.872061 29 C 4.210897 7.499288 9.667685 3.510464 6.815542 30 C 5.062682 8.584801 10.678263 2.592191 7.890984 31 C 6.457319 9.717838 11.828630 1.163398 9.206849 32 H 3.327859 4.926118 5.931274 10.929369 2.141607 33 H 2.988717 2.716211 4.209844 9.397911 2.164734 34 H 4.010823 3.298573 3.917844 11.028687 2.202754 35 H 2.762645 5.290667 7.049919 9.266127 2.817749 36 H 4.039087 5.459049 6.746857 11.019569 2.762499 37 H 3.254067 6.374641 7.829184 10.141273 3.496985 38 H 3.749039 1.948289 4.036741 9.602972 1.929582 39 H 5.196857 3.505228 4.760678 11.354458 2.707596 40 H 7.575115 5.862126 5.262868 14.999661 4.724600 41 H 7.517903 5.176184 5.465376 13.819743 4.711254 42 H 6.393849 3.227006 2.153619 12.953712 3.906300 43 H 3.358371 7.254960 8.677314 7.739146 5.765304 44 H 7.140356 2.102550 2.149266 12.004779 4.873284 45 H 4.093171 8.329394 10.067568 5.636275 7.080746 46 H 2.450280 5.710648 7.899001 5.654725 4.728232 47 H 5.836454 9.726254 11.636717 3.489862 8.858516 48 H 4.844864 7.624394 9.842548 3.491386 7.138937 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485684 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857953 5.827532 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802082 2.524082 3.400153 5.990748 5.397270 22 C 3.912928 4.498498 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515815 6.979310 5.317807 3.577567 25 C 5.569850 3.465016 4.005097 6.469060 6.135271 26 C 6.153296 6.670677 8.285591 6.582122 4.722031 27 C 5.198000 5.745997 6.965666 5.365442 4.114057 28 C 7.343014 7.795165 9.378953 7.654605 5.969862 29 C 6.559487 7.017172 8.230607 6.631969 5.499619 30 C 7.520442 7.949056 9.357856 7.679185 6.297676 31 C 8.893680 9.271047 10.651394 8.982486 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862895 4.219210 3.069578 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783055 3.728837 39 H 3.740340 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478227 41 H 5.619856 5.707833 3.426486 5.375240 7.004544 42 H 4.966310 2.862692 3.708376 6.236784 5.562464 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419632 4.447750 4.797355 7.182834 6.978977 45 H 6.339492 6.861248 8.568460 6.881868 4.849371 46 H 4.542859 5.128393 6.104236 4.615508 3.705916 47 H 8.284972 8.708883 10.371850 8.626571 6.868453 48 H 7.024470 7.442838 8.469464 6.967811 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432144 4.094496 6.831755 4.141333 4.714041 22 C 6.644806 7.241499 1.373309 8.007154 8.521344 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876820 7.707783 1.467784 9.228714 9.083717 25 C 4.595897 4.086199 7.275295 5.192034 4.733795 26 C 9.103092 9.074949 2.508354 10.470053 10.447738 27 C 8.047296 7.457066 2.478027 9.345304 8.832446 28 C 10.288508 10.054781 3.777564 11.645448 11.437859 29 C 9.363074 8.615408 3.758024 10.640940 9.976633 30 C 10.408475 9.852929 4.267243 11.726640 11.228110 31 C 11.747821 11.061668 5.696008 13.049157 12.424063 32 H 2.755005 3.850923 4.315681 3.987156 4.823614 33 H 4.123104 4.469311 3.603011 5.447138 5.719567 34 H 2.910736 4.164714 4.700113 4.191952 5.160257 35 H 4.557895 3.809590 4.073062 5.580073 4.970280 36 H 3.372657 2.980544 5.339607 4.158625 3.833323 37 H 4.559700 4.612158 4.325547 5.527745 5.568754 38 H 3.982589 2.870653 4.855549 5.030650 4.182783 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856415 3.404110 1.084593 42 H 3.338922 4.593251 7.099268 3.973350 5.092380 43 H 7.563119 8.277380 2.219313 8.917087 9.545818 44 H 5.476802 4.611393 7.992618 5.951921 5.145309 45 H 9.243340 9.483315 2.740967 10.615397 10.832419 46 H 7.267119 6.483127 2.664670 8.519209 7.846964 47 H 11.230663 11.092504 4.655797 12.597285 12.474846 48 H 9.689705 8.684226 4.627762 10.909241 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711828 8.831851 0.000000 24 C 7.848522 2.536775 9.743063 0.000000 25 C 2.089060 7.647811 5.229291 7.992573 0.000000 26 C 8.946694 3.031408 11.056982 1.403410 9.163909 27 C 7.966089 3.767668 9.666358 1.403456 7.754519 28 C 9.991054 4.412899 12.145602 2.424965 9.996018 29 C 9.120114 4.950965 10.888662 2.425607 8.716550 30 C 10.072186 5.213361 12.072665 2.799706 9.795360 31 C 11.306190 6.618455 13.332007 4.228498 10.879438 32 H 4.796130 4.234465 4.852522 5.688890 5.923526 33 H 3.248884 3.772373 6.102532 4.616819 3.889311 34 H 2.646589 4.486128 5.144088 5.965882 4.132301 35 H 6.302703 4.869322 5.724854 4.861524 6.450922 36 H 5.962112 5.803429 4.326547 6.374320 6.414024 37 H 6.875391 4.699030 5.950024 5.372807 7.496382 38 H 3.673157 5.579491 5.078934 5.530396 3.132639 39 H 4.561116 7.204998 3.375561 7.307937 4.113682 40 H 4.628845 8.526021 2.163879 9.961501 5.923749 41 H 5.526691 9.388174 2.146381 9.745323 5.212950 42 H 1.080777 6.913454 4.802084 8.234480 3.148975 43 H 7.577627 1.081162 9.804316 2.946047 8.441350 44 H 3.134277 8.478477 5.777504 8.573193 1.081169 45 H 9.129516 2.740616 11.320886 2.164256 9.571420 46 H 7.305615 4.027157 8.744236 2.147713 6.984505 47 H 10.875696 5.078808 13.146369 3.409895 10.940091 48 H 9.419814 5.892399 11.023354 3.410798 8.786393 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.720997 4.889292 6.811795 6.127531 6.989221 34 H 7.010723 6.408512 8.228721 7.720536 8.544566 35 H 6.183992 4.658782 7.121710 5.839195 6.976723 36 H 7.659750 6.338557 8.713619 7.572250 8.678377 37 H 6.511595 5.577188 7.608516 6.821552 7.746658 38 H 6.870209 5.151990 7.714887 6.226509 7.437793 39 H 8.702316 6.877810 9.572989 7.942250 9.238207 40 H 11.146309 10.185185 12.371094 11.508823 12.540442 41 H 11.132316 9.362303 12.046859 10.424754 11.728058 42 H 9.267896 8.513109 10.394509 9.725342 10.605159 43 H 2.929410 4.310482 4.261211 5.311829 5.293572 44 H 9.747140 8.184690 10.470868 9.027935 10.144037 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303235 3.305282 0.000000 34 H 9.906964 2.580050 1.778741 0.000000 35 H 8.216278 3.061735 4.281755 4.724171 0.000000 36 H 9.953332 2.502549 4.741062 4.523080 1.775829 37 H 9.052985 2.485091 4.904464 4.855809 1.774381 38 H 8.602013 4.033101 2.562089 3.473270 3.482403 39 H 10.377897 4.302695 4.507413 4.623822 3.485572 40 H 13.889919 4.520851 6.126349 4.664967 6.461752 41 H 12.858342 5.800983 6.571342 6.164232 5.526207 42 H 11.887176 4.723762 3.643597 2.545260 6.708981 43 H 6.627855 5.173382 4.588802 5.251774 5.931972 44 H 11.133539 6.856811 4.778917 5.183879 7.047006 45 H 4.583454 6.843950 5.938073 7.036782 6.643087 46 H 4.598775 5.559538 4.387286 5.894457 3.816323 47 H 2.672886 8.958310 7.709227 9.076283 8.137542 48 H 2.673324 8.039363 6.611564 8.245516 6.065098 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819332 0.000000 39 H 3.120408 4.662394 2.400289 0.000000 40 H 4.973868 6.189570 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196077 7.014362 4.497941 5.229185 4.223829 43 H 6.849706 5.676361 6.556605 8.259962 9.370432 44 H 7.089797 8.242461 3.651741 4.471456 6.714669 45 H 7.968663 6.712061 7.407854 9.222106 11.204175 46 H 5.511413 4.978039 4.227739 5.849170 9.409817 47 H 9.698677 8.516839 8.751702 10.635853 13.286643 48 H 7.819796 7.242010 6.308715 7.905746 11.833689 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431050 7.577740 0.000000 44 H 5.418927 4.165960 9.274569 0.000000 45 H 11.589058 9.329947 2.284357 10.236985 0.000000 46 H 8.332395 7.915528 4.775630 7.386260 4.298247 47 H 13.104332 11.234538 4.719089 11.424040 2.460388 48 H 10.350172 10.114575 6.331468 8.977038 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214358264 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671485141 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000001 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001059 -0.000001936 -0.000001315 2 9 0.000000670 -0.000000945 0.000000768 3 9 -0.000000610 0.000000911 0.000002156 4 8 -0.000000476 0.000000774 0.000000342 5 7 0.000000145 -0.000000430 0.000001517 6 7 0.000000200 -0.000000403 -0.000001153 7 7 0.000000407 0.000000701 0.000002639 8 7 0.000000706 0.000000353 0.000003779 9 7 -0.000000546 0.000000877 -0.000002747 10 6 0.000000010 0.000000047 0.000000602 11 6 0.000000130 -0.000000099 -0.000000524 12 6 0.000000424 -0.000000506 0.000000947 13 6 -0.000000113 0.000000322 0.000000870 14 6 -0.000000347 0.000000462 -0.000001078 15 6 0.000000162 -0.000000180 -0.000000845 16 6 0.000000187 -0.000000277 0.000001259 17 6 -0.000000754 0.000001053 0.000001115 18 6 0.000000495 -0.000000785 -0.000001525 19 6 -0.000000049 -0.000000016 0.000001400 20 6 -0.000000868 0.000001205 0.000001679 21 6 0.000000432 -0.000000978 0.000002661 22 6 0.000000876 -0.000001033 -0.000001541 23 6 -0.000000292 0.000000755 0.000001703 24 6 0.000000180 -0.000000426 -0.000001840 25 6 -0.000000598 -0.000000688 0.000002651 26 6 0.000000439 -0.000000759 -0.000002324 27 6 -0.000000326 0.000000386 -0.000001465 28 6 0.000000279 -0.000000464 -0.000002611 29 6 -0.000000417 0.000000730 -0.000001688 30 6 -0.000000168 0.000000293 -0.000002311 31 6 -0.000000705 0.000000497 -0.000002421 32 1 0.000000358 -0.000000616 -0.000000515 33 1 0.000000444 -0.000000668 0.000000750 34 1 0.000000731 -0.000001145 0.000000896 35 1 -0.000000647 0.000000925 -0.000001120 36 1 -0.000000549 0.000000763 -0.000000800 37 1 -0.000000259 0.000000314 -0.000001791 38 1 -0.000000413 0.000000711 0.000001091 39 1 -0.000000920 0.000001433 0.000001113 40 1 0.000000366 -0.000000448 0.000001610 41 1 -0.000001181 0.000001824 0.000001868 42 1 0.000000792 -0.000001218 0.000002619 43 1 0.000001230 -0.000001830 -0.000001851 44 1 -0.000000346 0.000000686 0.000003577 45 1 0.000000831 -0.000001377 -0.000002501 46 1 -0.000000517 0.000000742 -0.000001152 47 1 0.000000456 -0.000000821 -0.000002936 48 1 -0.000000908 0.000001285 -0.000001556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003779 RMS 0.000001220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000518 RMS 0.000000079 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -3.68D-11 DEPred=-2.41D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.63574318D-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= 2.00982434D-03 Quartic linear search produced a step of -0.19114. Iteration 1 RMS(Cart)= 0.00001109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 -0.00000 0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 -0.00000 0.00000 2.26737 A6 1.95590 0.00000 -0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 -0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 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2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 -0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20688 -0.00000 -0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 -0.00000 0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.548597D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641756 2.626059 2 9 0 -3.561111 -1.002413 1.756592 3 9 0 -6.955647 -0.902759 -1.472384 4 8 0 -0.769953 0.268965 -1.209477 5 7 0 -2.130626 1.985609 0.760086 6 7 0 1.554264 -1.071632 0.258284 7 7 0 -1.849560 2.695025 -0.354453 8 7 0 -3.718500 3.485788 0.630285 9 7 0 8.607276 0.942427 -1.740281 10 6 0 -1.496286 -0.218675 -0.105500 11 6 0 -0.874463 -1.586271 0.302038 12 6 0 -1.374067 0.792762 1.062297 13 6 0 -2.971538 -0.418614 -0.465979 14 6 0 -0.802683 -2.538951 -0.892621 15 6 0 0.487237 -1.411442 0.912901 16 6 0 -3.933904 -0.794985 0.471490 17 6 0 -3.418631 -0.215425 -1.772593 18 6 0 2.653130 -0.967868 1.079328 19 6 0 -5.274815 -0.964055 0.165424 20 6 0 -4.753956 -0.374357 -2.131861 21 6 0 -3.251897 2.459096 1.323216 22 6 0 2.408398 -1.239992 2.402972 23 6 0 -5.662017 -0.746221 -1.150363 24 6 0 3.939747 -0.572676 0.493813 25 6 0 -2.830415 3.583201 -0.386437 26 6 0 5.137013 -0.648812 1.222041 27 6 0 3.977549 -0.103150 -0.828234 28 6 0 6.339009 -0.258762 0.653355 29 6 0 5.174341 0.288077 -1.408410 30 6 0 6.362767 0.213444 -0.667800 31 6 0 7.599862 0.615082 -1.259180 32 1 0 -1.534429 -2.011545 1.065244 33 1 0 -0.322359 1.061075 1.186865 34 1 0 -1.753687 0.384197 1.997454 35 1 0 -0.131599 -2.137445 -1.653291 36 1 0 -1.793618 -2.675175 -1.333748 37 1 0 -0.427007 -3.514961 -0.574583 38 1 0 -0.980847 1.219574 -1.284080 39 1 0 -2.686651 0.069185 -2.520297 40 1 0 -5.989029 -1.252775 0.927819 41 1 0 -5.091586 -0.214688 -3.150121 42 1 0 -3.676779 2.036289 2.222543 43 1 0 3.091391 -1.216007 3.240741 44 1 0 -2.896510 4.326365 -1.168911 45 1 0 5.135834 -1.027231 2.239309 46 1 0 3.051018 -0.048031 -1.389690 47 1 0 7.261715 -0.321899 1.221151 48 1 0 5.196982 0.653229 -2.430236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452128 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998512 3.459420 6.050407 2.945755 0.000000 6 N 2.562239 5.330740 8.685754 3.058351 4.814244 7 N 5.872963 4.588787 6.345546 2.789692 1.350728 8 N 7.093373 4.630042 5.844629 4.735673 2.188317 9 N 9.346146 12.809378 15.674216 9.416354 11.074411 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371543 2.395309 3.813933 12 C 3.594290 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121675 6.393138 2.825927 4.996651 15 C 1.749683 4.155508 7.832297 2.984759 4.291447 16 C 5.232142 1.354063 3.594606 3.737409 3.326681 17 C 6.231271 3.618674 3.615665 2.750860 3.594158 18 C 2.537153 6.251134 9.942035 4.299521 5.631098 19 C 6.550697 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139678 4.562308 21 C 5.881795 3.502209 5.730202 4.167884 1.341102 22 C 1.712961 6.009101 10.139894 5.042683 5.805714 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618540 11.076303 5.078467 6.592810 25 C 7.018097 5.114131 6.190368 3.988365 2.087227 26 C 4.704354 8.721706 12.391806 6.453437 7.744169 27 C 4.966232 8.020062 10.981306 4.777299 6.647967 28 C 6.078596 9.989120 13.478923 7.367902 8.762608 29 C 6.285160 9.380337 12.188469 5.947652 7.806825 30 C 6.760333 10.287825 13.389302 7.153474 8.793017 31 C 8.185128 11.673838 14.635988 8.377116 10.031858 32 H 2.798065 2.367224 6.087575 3.310515 4.052877 33 H 3.247191 3.882279 7.411394 2.563247 2.075267 34 H 3.287759 2.290739 6.384076 3.356400 2.058564 35 H 4.398902 4.967611 6.937205 2.528889 5.178810 36 H 4.822858 3.933493 5.459599 3.119503 5.120608 37 H 3.893301 4.644339 7.088920 3.852117 5.911001 38 H 5.147892 4.565158 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839630 40 H 6.968560 2.577659 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375715 42 H 5.775824 3.076393 5.748171 4.832373 2.128835 43 H 2.450048 6.819392 11.102011 6.076147 6.608589 44 H 7.960992 6.115237 6.626645 4.581089 3.128377 45 H 4.437413 8.710367 12.648956 6.960788 8.004171 46 H 4.891122 7.384456 10.043443 3.838331 5.967132 47 H 6.783149 10.857411 14.481917 8.412180 9.682626 48 H 7.108839 9.847582 12.289222 6.102641 8.102298 6 7 8 9 10 6 N 0.000000 7 N 5.113626 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602346 10.692873 12.806756 0.000000 10 C 3.188374 2.945577 4.382084 10.300613 0.000000 11 C 2.483039 4.439740 5.824266 10.023410 1.556622 12 C 3.563359 2.419065 3.596580 10.368416 1.549739 13 C 4.629673 3.311498 4.123603 11.727966 1.531760 14 C 3.005463 5.364707 6.864307 10.069054 2.546434 15 C 1.297128 4.891817 6.461498 8.860875 2.528675 16 C 5.499271 4.148113 4.289130 12.852693 2.570415 17 C 5.439416 3.597753 4.422977 12.081561 2.544528 18 C 1.375641 5.978857 7.786807 6.859393 4.379813 19 C 6.830557 5.038999 4.737016 14.141387 3.860864 20 C 6.781786 4.584299 4.858224 13.431670 3.839634 21 C 6.057995 2.199269 1.323619 12.342013 3.506259 22 C 2.314644 6.420121 7.938154 7.768885 4.752060 23 C 7.359680 5.197161 4.985767 14.380969 4.327050 24 C 2.448460 6.701753 8.668246 5.391896 5.480415 25 C 6.427173 1.323615 1.353480 11.816402 4.038946 26 C 3.734126 7.904352 9.791078 4.832196 6.778499 27 C 2.826798 6.481469 8.616085 4.833160 5.522550 28 C 4.869355 8.763172 10.731993 3.509613 7.872059 29 C 4.210895 7.499293 9.667691 3.510464 6.815544 30 C 5.062682 8.584797 10.678258 2.592191 7.890983 31 C 6.457318 9.717832 11.828624 1.163398 9.206847 32 H 3.327859 4.926119 5.931275 10.929368 2.141607 33 H 2.988715 2.716210 4.209844 9.397906 2.164734 34 H 4.010822 3.298573 3.917845 11.028682 2.202754 35 H 2.762646 5.290665 7.049917 9.266127 2.817749 36 H 4.039088 5.459047 6.746856 11.019569 2.762498 37 H 3.254068 6.374640 7.829184 10.141274 3.496985 38 H 3.749040 1.948287 4.036739 9.602970 1.929582 39 H 5.196858 3.505231 4.760679 11.354460 2.707596 40 H 7.575114 5.862128 5.262871 14.999659 4.724600 41 H 7.517905 5.176188 5.465379 13.819746 4.711254 42 H 6.393848 3.227006 2.153619 12.953706 3.906301 43 H 3.358371 7.254970 8.677325 7.739148 5.765308 44 H 7.140353 2.102550 2.149266 12.004773 4.873280 45 H 4.093175 8.329377 10.067548 5.636275 7.080742 46 H 2.450275 5.710668 7.899022 5.654725 4.728239 47 H 5.836456 9.726237 11.636697 3.489862 8.858513 48 H 4.844861 7.624405 9.842561 3.491386 7.138939 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888821 3.853588 2.488992 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607813 4.888573 18 C 3.664766 4.395273 5.858885 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857954 5.827531 20 C 4.737411 4.794628 2.440110 4.672659 6.149490 21 C 4.802082 2.524082 3.400152 5.990748 5.397272 22 C 3.912928 4.498504 6.152174 4.781137 2.437327 23 C 5.073049 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515815 6.979311 5.317807 3.577567 25 C 5.569846 3.465015 4.005092 6.469054 6.135271 26 C 6.153298 6.670669 8.285590 6.582128 4.722032 27 C 5.197997 5.746004 6.965669 5.365435 4.114056 28 C 7.343015 7.795157 9.378952 7.654611 5.969863 29 C 6.559485 7.017175 8.230609 6.631964 5.499618 30 C 7.520442 7.949053 9.357856 7.679186 6.297676 31 C 8.893680 9.271043 10.651394 8.982486 7.708059 32 H 1.094942 2.808890 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616074 34 H 2.744124 1.088832 2.862895 4.219211 3.069579 35 H 2.163088 4.183809 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733724 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740339 3.883480 2.130571 3.605695 4.904353 40 H 5.163488 5.049770 3.426916 5.645036 6.478227 41 H 5.619855 5.707834 3.426486 5.375239 7.004544 42 H 4.966312 2.862693 3.708377 6.236785 5.562467 43 H 4.949855 5.359206 7.150854 5.830838 3.498378 44 H 6.419629 4.447749 4.797350 7.182828 6.978976 45 H 6.339497 6.861235 8.568458 6.881880 4.849374 46 H 4.542855 5.128406 6.104241 4.615493 3.705913 47 H 8.284974 8.708872 10.371848 8.626580 6.868455 48 H 7.024466 7.442845 8.469467 6.967801 6.133607 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750253 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432145 4.094496 6.831757 4.141334 4.714042 22 C 6.644806 7.241502 1.373309 8.007154 8.521346 23 C 2.370476 2.387822 8.611755 1.388766 1.387875 24 C 7.876820 7.707785 1.467784 9.228714 9.083719 25 C 4.595894 4.086194 7.275298 5.192030 4.733790 26 C 9.103089 9.074950 2.508354 10.470051 10.447739 27 C 8.047298 7.457070 2.478027 9.345306 8.832449 28 C 10.288506 10.054782 3.777564 11.645446 11.437860 29 C 9.363075 8.615411 3.758024 10.640942 9.976636 30 C 10.408475 9.852931 4.267243 11.726639 11.228112 31 C 11.747820 11.061669 5.696008 13.049156 12.424064 32 H 2.755004 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603014 5.447138 5.719568 34 H 2.910736 4.164714 4.700114 4.191952 5.160258 35 H 4.557896 3.809590 4.073062 5.580075 4.970281 36 H 3.372658 2.980541 5.339607 4.158627 3.833321 37 H 4.559700 4.612156 4.325546 5.527745 5.568751 38 H 3.982590 2.870655 4.855553 5.030651 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338924 4.593252 7.099270 3.973351 5.092382 43 H 7.563120 8.277383 2.219313 8.917087 9.545820 44 H 5.476799 4.611387 7.992621 5.951918 5.145304 45 H 9.243337 9.483316 2.740967 10.615395 10.832420 46 H 7.267123 6.483132 2.664670 8.519212 7.846969 47 H 11.230659 11.092504 4.655798 12.597282 12.474846 48 H 9.689707 8.684230 4.627762 10.909243 10.008303 21 22 23 24 25 21 C 0.000000 22 C 6.847486 0.000000 23 C 4.711829 8.831851 0.000000 24 C 7.848521 2.536775 9.743064 0.000000 25 C 2.089060 7.647820 5.229287 7.992574 0.000000 26 C 8.946683 3.031407 11.056982 1.403410 9.163899 27 C 7.966098 3.767669 9.666361 1.403456 7.754530 28 C 9.991043 4.412898 12.145602 2.424965 9.996008 29 C 9.120120 4.950966 10.888664 2.425607 8.716558 30 C 10.072182 5.213362 12.072666 2.799706 9.795357 31 C 11.306185 6.618455 13.332008 4.228498 10.879435 32 H 4.796131 4.234465 4.852519 5.688891 5.923524 33 H 3.248884 3.772381 6.102533 4.616818 3.889311 34 H 2.646590 4.486132 5.144088 5.965880 4.132301 35 H 6.302702 4.869320 5.724855 4.861524 6.450916 36 H 5.962112 5.803428 4.326546 6.374320 6.414017 37 H 6.875391 4.699026 5.950023 5.372807 7.496377 38 H 3.673156 5.579498 5.078935 5.530398 3.132634 39 H 4.561115 7.205001 3.375561 7.307940 4.113677 40 H 4.628846 8.526020 2.163879 9.961500 5.923746 41 H 5.526692 9.388176 2.146381 9.745326 5.212945 42 H 1.080777 6.913461 4.802085 8.234480 3.148975 43 H 7.577637 1.081162 9.804317 2.946048 8.441363 44 H 3.134276 8.478486 5.777500 8.573194 1.081169 45 H 9.129498 2.740613 11.320885 2.164256 9.571403 46 H 7.305634 4.027159 8.744240 2.147713 6.984527 47 H 10.875679 5.078807 13.146368 3.409895 10.940075 48 H 9.419826 5.892400 11.023357 3.410798 8.786408 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811003 6.132628 8.076690 7.510980 8.385685 33 H 5.720987 4.889299 6.811785 6.127535 6.989218 34 H 7.010715 6.408516 8.228713 7.720539 8.544563 35 H 6.183999 4.658774 7.121716 5.839189 6.976723 36 H 7.659756 6.338551 8.713625 7.572245 8.678377 37 H 6.511605 5.577178 7.608524 6.821545 7.746659 38 H 6.870206 5.151998 7.714883 6.226515 7.437793 39 H 8.702318 6.877815 9.572991 7.942254 9.238210 40 H 11.146307 10.185187 12.371092 11.508823 12.540441 41 H 11.132318 9.362307 12.046861 10.424758 11.728061 42 H 9.267885 8.513117 10.394499 9.725347 10.605155 43 H 2.929408 4.310485 4.261210 5.311832 5.293574 44 H 9.747130 8.184702 10.470857 9.027943 10.144035 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303230 3.305284 0.000000 34 H 9.906960 2.580052 1.778741 0.000000 35 H 8.216278 3.061735 4.281753 4.724171 0.000000 36 H 9.953332 2.502549 4.741062 4.523081 1.775829 37 H 9.052986 2.485091 4.904463 4.855810 1.774381 38 H 8.602012 4.033101 2.562088 3.473270 3.482401 39 H 10.377898 4.302692 4.507414 4.623822 3.485571 40 H 13.889918 4.520849 6.126350 4.664967 6.461754 41 H 12.858345 5.800980 6.571343 6.164233 5.526207 42 H 11.887172 4.723765 3.643598 2.545261 6.708982 43 H 6.627857 5.173381 4.588812 5.251780 5.931970 44 H 11.133535 6.856808 4.778917 5.183879 7.046999 45 H 4.583454 6.843954 5.938058 7.036769 6.643099 46 H 4.598775 5.559534 4.387302 5.894468 3.816306 47 H 2.672886 8.958313 7.709213 9.076271 8.137550 48 H 2.673324 8.039359 6.611572 8.245521 6.065087 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120403 4.662391 2.400291 0.000000 40 H 4.973870 6.189571 6.007236 4.954067 0.000000 41 H 4.497754 6.267654 4.736812 2.502194 4.302630 42 H 6.196079 7.014364 4.497941 5.229185 4.223831 43 H 6.849704 5.676356 6.556614 8.259967 9.370431 44 H 7.089789 8.242455 3.651736 4.471450 6.714667 45 H 7.968675 6.712079 7.407847 9.222107 11.204171 46 H 5.511399 4.978019 4.227756 5.849176 9.409820 47 H 9.698685 8.516852 8.751695 10.635853 13.286640 48 H 7.819786 7.241997 6.308724 7.905751 11.833691 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431053 7.577749 0.000000 44 H 5.418922 4.165960 9.274582 0.000000 45 H 11.589060 9.329929 2.284349 10.236968 0.000000 46 H 8.332400 7.915546 4.775635 7.386283 4.298246 47 H 13.104334 11.234522 4.719087 11.424023 2.460388 48 H 10.350176 10.114585 6.331472 8.977053 4.963097 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8210755872 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7667883057 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 97. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000878 -0.000001081 -0.000001124 2 9 0.000000651 -0.000000940 0.000000771 3 9 -0.000000654 0.000000907 0.000002127 4 8 -0.000000465 0.000000607 0.000000431 5 7 0.000000158 -0.000000430 0.000002108 6 7 -0.000000022 -0.000000062 -0.000001150 7 7 -0.000000325 -0.000000209 0.000001881 8 7 -0.000000001 -0.000000770 0.000003049 9 7 -0.000000682 0.000000819 -0.000002687 10 6 -0.000000092 0.000000047 0.000000514 11 6 0.000000146 -0.000000168 -0.000000560 12 6 0.000000546 -0.000000622 0.000000953 13 6 -0.000000231 0.000000301 0.000000914 14 6 -0.000000383 0.000000465 -0.000001107 15 6 0.000000464 -0.000000885 -0.000001039 16 6 0.000000279 -0.000000198 0.000001068 17 6 -0.000000596 0.000001042 0.000001293 18 6 0.000000342 -0.000000547 -0.000001491 19 6 0.000000030 -0.000000032 0.000001467 20 6 -0.000000803 0.000001259 0.000001575 21 6 0.000000838 -0.000000503 0.000002761 22 6 0.000000924 -0.000001681 -0.000001546 23 6 -0.000000352 0.000000712 0.000001849 24 6 0.000000210 -0.000000266 -0.000001782 25 6 0.000000256 0.000000874 0.000003615 26 6 0.000000581 -0.000000877 -0.000002318 27 6 -0.000000306 0.000000542 -0.000001561 28 6 0.000000208 -0.000000412 -0.000002633 29 6 -0.000000394 0.000000669 -0.000001737 30 6 -0.000000202 0.000000279 -0.000002274 31 6 -0.000000540 0.000000559 -0.000002491 32 1 0.000000381 -0.000000551 -0.000000499 33 1 0.000000515 -0.000000679 0.000000788 34 1 0.000000731 -0.000001115 0.000000879 35 1 -0.000000659 0.000000905 -0.000001108 36 1 -0.000000525 0.000000749 -0.000000808 37 1 -0.000000257 0.000000306 -0.000001799 38 1 -0.000000454 0.000000774 0.000001095 39 1 -0.000000940 0.000001454 0.000001083 40 1 0.000000358 -0.000000451 0.000001605 41 1 -0.000001194 0.000001835 0.000001821 42 1 0.000000895 -0.000001187 0.000002505 43 1 0.000001248 -0.000001884 -0.000001840 44 1 -0.000000386 0.000000672 0.000003538 45 1 0.000000836 -0.000001395 -0.000002492 46 1 -0.000000535 0.000000719 -0.000001175 47 1 0.000000449 -0.000000827 -0.000002903 48 1 -0.000000924 0.000001278 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003615 RMS 0.000001216 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 0.000000065 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= 1.05D-11 DEPred=-6.55D-12 R=-1.60D+00 Trust test=-1.60D+00 RLast= 5.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-1.27418281D-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= 2.00982432D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -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 0.000042 0.000004 NO Predicted change in Energy=-4.021925D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641730 2.626070 2 9 0 -3.561109 -1.002409 1.756596 3 9 0 -6.955650 -0.902765 -1.472376 4 8 0 -0.769953 0.268947 -1.209485 5 7 0 -2.130622 1.985609 0.760064 6 7 0 1.554262 -1.071633 0.258288 7 7 0 -1.849556 2.695014 -0.354481 8 7 0 -3.718485 3.485799 0.630260 9 7 0 8.607271 0.942445 -1.740273 10 6 0 -1.496286 -0.218683 -0.105503 11 6 0 -0.874464 -1.586276 0.302047 12 6 0 -1.374066 0.792763 1.062285 13 6 0 -2.971538 -0.418623 -0.465979 14 6 0 -0.802685 -2.538968 -0.892603 15 6 0 0.487236 -1.411441 0.912909 16 6 0 -3.933904 -0.794987 0.471493 17 6 0 -3.418633 -0.215438 -1.772593 18 6 0 2.653128 -0.967863 1.079332 19 6 0 -5.274815 -0.964056 0.165430 20 6 0 -4.753958 -0.374370 -2.131858 21 6 0 -3.251885 2.459110 1.323197 22 6 0 2.408398 -1.239978 2.402977 23 6 0 -5.662019 -0.746228 -1.150356 24 6 0 3.939744 -0.572671 0.493815 25 6 0 -2.830400 3.583203 -0.386463 26 6 0 5.137022 -0.648884 1.222017 27 6 0 3.977533 -0.103068 -0.828204 28 6 0 6.339017 -0.258830 0.653332 29 6 0 5.174325 0.288162 -1.408379 30 6 0 6.362763 0.213455 -0.667794 31 6 0 7.599857 0.615096 -1.259173 32 1 0 -1.534429 -2.011542 1.065258 33 1 0 -0.322357 1.061075 1.186854 34 1 0 -1.753689 0.384205 1.997445 35 1 0 -0.131602 -2.137469 -1.653277 36 1 0 -1.793621 -2.675196 -1.333728 37 1 0 -0.427010 -3.514975 -0.574556 38 1 0 -0.980845 1.219556 -1.284094 39 1 0 -2.686654 0.069166 -2.520300 40 1 0 -5.989028 -1.252771 0.927829 41 1 0 -5.091590 -0.214706 -3.150118 42 1 0 -3.676767 2.036312 2.222528 43 1 0 3.091391 -1.215982 3.240746 44 1 0 -2.896493 4.326362 -1.168941 45 1 0 5.135851 -1.027370 2.239260 46 1 0 3.050995 -0.047893 -1.389641 47 1 0 7.261732 -0.322026 1.221107 48 1 0 5.196958 0.653374 -2.430184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998501 3.459425 6.050404 2.945755 0.000000 6 N 2.562240 5.330735 8.685753 3.058347 4.814237 7 N 5.872952 4.588790 6.345542 2.789691 1.350728 8 N 7.093361 4.630055 5.844639 4.735678 2.188316 9 N 9.346143 12.809372 15.674216 9.416351 11.074394 10 C 3.816986 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594280 2.913394 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826774 14 C 3.952536 4.121671 6.393142 2.825928 4.996651 15 C 1.749683 4.155504 7.832298 2.984758 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750859 3.594154 18 C 2.537153 6.251129 9.942035 4.299519 5.631091 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562303 21 C 5.881783 3.502223 5.730210 4.167887 1.341102 22 C 1.712962 6.009098 10.139894 5.042683 5.805710 23 C 7.502192 3.595806 1.342267 4.996637 4.856275 24 C 3.976361 7.618536 11.076302 5.078464 6.592801 25 C 7.018085 5.114144 6.190380 3.988371 2.087227 26 C 4.704354 8.721711 12.391808 6.453446 7.744197 27 C 4.966229 8.020046 10.981301 4.777279 6.647912 28 C 6.078595 9.989124 13.478926 7.367909 8.762629 29 C 6.285156 9.380323 12.188466 5.947636 7.806774 30 C 6.760331 10.287819 13.389302 7.153470 8.793002 31 C 8.185126 11.673832 14.635988 8.377112 10.031842 32 H 2.798065 2.367220 6.087578 3.310515 4.052876 33 H 3.247177 3.882279 7.411393 2.563250 2.075267 34 H 3.287751 2.290737 6.384070 3.356400 2.058563 35 H 4.398905 4.967607 6.937208 2.528889 5.178810 36 H 4.822860 3.933489 5.459604 3.119505 5.120610 37 H 3.893307 4.644334 7.088926 3.852117 5.911001 38 H 5.147884 4.565160 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330641 3.839624 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761987 5.375709 42 H 5.775813 3.076408 5.748178 4.832376 2.128835 43 H 2.450049 6.819390 11.102011 6.076146 6.608584 44 H 7.960981 6.115250 6.626658 4.581095 3.128377 45 H 4.437415 8.710379 12.648959 6.960805 8.004229 46 H 4.891118 7.384431 10.043435 3.838292 5.967036 47 H 6.783150 10.857420 14.481922 8.412193 9.682668 48 H 7.108835 9.847562 12.289216 6.102615 8.102219 6 7 8 9 10 6 N 0.000000 7 N 5.113618 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692854 12.806730 0.000000 10 C 3.188371 2.945577 4.382089 10.300609 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563353 2.419066 3.596581 10.368405 1.549738 13 C 4.629671 3.311496 4.123612 11.727964 1.531759 14 C 3.005465 5.364707 6.864315 10.069064 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499268 4.148114 4.289143 12.852690 2.570414 17 C 5.439415 3.597747 4.422983 12.081560 2.544528 18 C 1.375640 5.978850 7.786798 6.859393 4.379810 19 C 6.830555 5.038998 4.737029 14.141384 3.860864 20 C 6.781786 4.584293 4.858231 13.431671 3.839633 21 C 6.057989 2.199269 1.323619 12.341989 3.506264 22 C 2.314645 6.420118 7.938148 7.768882 4.752060 23 C 7.359679 5.197157 4.985777 14.380968 4.327049 24 C 2.448461 6.701743 8.668233 5.391895 5.480411 25 C 6.427166 1.323615 1.353479 11.816375 4.038952 26 C 3.734121 7.904383 9.791107 4.832196 6.778507 27 C 2.826805 6.481408 8.616019 4.833160 5.522532 28 C 4.869352 8.763196 10.732013 3.509612 7.872065 29 C 4.210901 7.499236 9.667627 3.510463 6.815529 30 C 5.062683 8.584782 10.678236 2.592191 7.890980 31 C 6.457319 9.717815 11.828599 1.163398 9.206844 32 H 3.327859 4.926118 5.931280 10.929370 2.141607 33 H 2.988708 2.716212 4.209842 9.397893 2.164735 34 H 4.010819 3.298573 3.917844 11.028674 2.202753 35 H 2.762649 5.290665 7.049923 9.266139 2.817749 36 H 4.039090 5.459049 6.746867 11.019580 2.762499 37 H 3.254072 6.374640 7.829191 10.141287 3.496985 38 H 3.749034 1.948286 4.036742 9.602960 1.929583 39 H 5.196858 3.505222 4.760681 11.354461 2.707596 40 H 7.575112 5.862129 5.262885 14.999656 4.724600 41 H 7.517906 5.176180 5.465383 13.819748 4.711254 42 H 6.393843 3.227006 2.153618 12.953684 3.906306 43 H 3.358371 7.254964 8.677315 7.739139 5.765307 44 H 7.140346 2.102550 2.149265 12.004744 4.873286 45 H 4.093164 8.329438 10.067613 5.636276 7.080757 46 H 2.450291 5.710560 7.898914 5.654725 4.728207 47 H 5.836450 9.726283 11.636744 3.489862 8.858525 48 H 4.844870 7.624316 9.842462 3.491385 7.138917 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834939 4.485682 17 C 3.557545 3.637755 1.395858 3.607819 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371110 2.449747 4.857955 5.827530 20 C 4.737414 4.794624 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397270 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073051 5.064664 2.795422 5.185892 6.520192 24 C 4.923491 5.515808 6.979309 5.317811 3.577567 25 C 5.569852 3.465016 4.005103 6.469063 6.135270 26 C 6.153292 6.670691 8.285595 6.582108 4.722028 27 C 5.198005 5.745962 6.965657 5.365468 4.114060 28 C 7.343011 7.795174 9.378956 7.654597 5.969860 29 C 6.559492 7.017139 8.230599 6.631994 5.499621 30 C 7.520443 7.949043 9.357853 7.679194 6.297676 31 C 8.893681 9.271032 10.651391 8.982495 7.708059 32 H 1.094942 2.808888 2.635785 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616070 34 H 2.744123 1.088832 2.862891 4.219209 3.069578 35 H 2.163088 4.183809 3.525528 1.090954 2.737771 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783055 3.728837 39 H 3.740343 3.883477 2.130571 3.605704 4.904355 40 H 5.163487 5.049768 3.426915 5.645036 6.478225 41 H 5.619858 5.707830 3.426486 5.375247 7.004546 42 H 4.966316 2.862693 3.708385 6.236792 5.562466 43 H 4.949856 5.359202 7.150853 5.830840 3.498379 44 H 6.419634 4.447750 4.797360 7.182837 6.978975 45 H 6.339484 6.861280 8.568468 6.881839 4.849365 46 H 4.542869 5.128334 6.104219 4.615556 3.705922 47 H 8.284967 8.708903 10.371857 8.626554 6.868450 48 H 7.024477 7.442790 8.469451 6.967849 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432156 4.094500 6.831749 4.141345 4.714047 22 C 6.644805 7.241503 1.373309 8.007153 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595906 4.086203 7.275289 5.192043 4.733800 26 C 9.103094 9.074954 2.508353 10.470055 10.447742 27 C 8.047285 7.457062 2.478027 9.345296 8.832444 28 C 10.288509 10.054786 3.777563 11.645449 11.437864 29 C 9.363064 8.615405 3.758024 10.640933 9.976632 30 C 10.408471 9.852930 4.267242 11.726637 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755003 3.850924 4.315680 3.987154 4.823614 33 H 4.123103 4.469311 3.603007 5.447137 5.719567 34 H 2.910732 4.164709 4.700112 4.191947 5.160252 35 H 4.557895 3.809595 4.073064 5.580075 4.970286 36 H 3.372658 2.980550 5.339608 4.158628 3.833329 37 H 4.559700 4.612163 4.325549 5.527747 5.568759 38 H 3.982591 2.870654 4.855547 5.030653 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414480 41 H 3.846172 2.167109 8.856418 3.404110 1.084593 42 H 3.338936 4.593256 7.099263 3.973363 5.092387 43 H 7.563119 8.277383 2.219312 8.917087 9.545821 44 H 5.476811 4.611397 7.992611 5.951932 5.145315 45 H 9.243346 9.483322 2.740965 10.615401 10.832424 46 H 7.267103 6.483118 2.664671 8.519197 7.846959 47 H 11.230667 11.092512 4.655797 12.597288 12.474852 48 H 9.689691 8.684220 4.627762 10.909231 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711837 8.831851 0.000000 24 C 7.848509 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229299 7.992560 0.000000 26 C 8.946710 3.031410 11.056985 1.403410 9.163928 27 C 7.966039 3.767663 9.666354 1.403456 7.754463 28 C 9.991062 4.412899 12.145604 2.424964 9.996029 29 C 9.120063 4.950961 10.888659 2.425607 8.716492 30 C 10.072163 5.213359 12.072665 2.799705 9.795335 31 C 11.306164 6.618452 13.332007 4.228497 10.879409 32 H 4.796136 4.234464 4.852522 5.688890 5.923530 33 H 3.248881 3.772376 6.102531 4.616810 3.889310 34 H 2.646588 4.486133 5.144082 5.965877 4.132300 35 H 6.302707 4.869321 5.724858 4.861528 6.450924 36 H 5.962121 5.803428 4.326552 6.374323 6.414030 37 H 6.875397 4.699026 5.950028 5.372812 7.496385 38 H 3.673158 5.579495 5.078935 5.530391 3.132639 39 H 4.561117 7.205003 3.375561 7.307940 4.113682 40 H 4.628858 8.526018 2.163880 9.961497 5.923760 41 H 5.526695 9.388177 2.146381 9.745326 5.212953 42 H 1.080777 6.913456 4.802093 8.234469 3.148975 43 H 7.577628 1.081162 9.804317 2.946045 8.441352 44 H 3.134276 8.478479 5.777512 8.573180 1.081169 45 H 9.129558 2.740622 11.320889 2.164256 9.571466 46 H 7.305536 4.027152 8.744229 2.147713 6.984413 47 H 10.875720 5.078810 13.146374 3.409895 10.940120 48 H 9.419740 5.892393 11.023349 3.410798 8.786306 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510986 8.385686 33 H 5.721015 4.889248 6.811805 6.127491 6.989206 34 H 7.010738 6.408482 8.228731 7.720508 8.544556 35 H 6.183979 4.658812 7.121702 5.839223 6.976732 36 H 7.659737 6.338582 8.713612 7.572274 8.678385 37 H 6.511574 5.577226 7.608502 6.821588 7.746669 38 H 6.870222 5.151959 7.714895 6.226480 7.437784 39 H 8.702323 6.877808 9.572996 7.942249 9.238210 40 H 11.146309 10.185176 12.371094 11.508814 12.540437 41 H 11.132321 9.362305 12.046865 10.424757 11.728062 42 H 9.267911 8.513063 10.394517 9.725295 10.605137 43 H 2.929415 4.310473 4.261211 5.311820 5.293566 44 H 9.747159 8.184631 10.470878 9.027873 10.144011 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303218 3.305281 0.000000 34 H 9.906952 2.580049 1.778741 0.000000 35 H 8.216289 3.061735 4.281754 4.724170 0.000000 36 H 9.953342 2.502549 4.741063 4.523079 1.775829 37 H 9.052999 2.485092 4.904462 4.855809 1.774381 38 H 8.602002 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302696 4.507413 4.623818 3.485579 40 H 13.889914 4.520848 6.126348 4.664962 6.461752 41 H 12.858347 5.800984 6.571342 6.164226 5.526214 42 H 11.887151 4.723770 3.643594 2.545260 6.708987 43 H 6.627849 5.173382 4.588805 5.251780 5.931971 44 H 11.133508 6.856814 4.778917 5.183879 7.047008 45 H 4.583455 6.843940 5.938114 7.036816 6.643059 46 H 4.598774 5.559547 4.387213 5.894408 3.816380 47 H 2.672886 8.958304 7.709251 9.076303 8.137525 48 H 2.673323 8.039370 6.611506 8.245473 6.065141 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978965 4.819332 0.000000 39 H 3.120414 4.662401 2.400288 0.000000 40 H 4.973869 6.189570 6.007238 4.954067 0.000000 41 H 4.497765 6.267664 4.736811 2.502194 4.302630 42 H 6.196088 7.014370 4.497943 5.229187 4.223844 43 H 6.849705 5.676358 6.556609 8.259967 9.370430 44 H 7.089803 8.242464 3.651741 4.471456 6.714681 45 H 7.968636 6.712016 7.407879 9.222114 11.204177 46 H 5.511456 4.978106 4.227682 5.849163 9.409804 47 H 9.698660 8.516812 8.751719 10.635861 13.286645 48 H 7.819833 7.242065 6.308671 7.905742 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431054 7.577741 0.000000 44 H 5.418931 4.165960 9.274571 0.000000 45 H 11.589063 9.329987 2.284374 10.237032 0.000000 46 H 8.332394 7.915457 4.775620 7.386164 4.298247 47 H 13.104339 11.234562 4.719093 11.424070 2.460390 48 H 10.350173 10.114506 6.331457 8.976943 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485892 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215106290 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672233378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1498. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1498. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001187 -0.000002234 -0.000001272 2 9 0.000000679 -0.000000965 0.000000895 3 9 -0.000000411 0.000000930 0.000002209 4 8 -0.000000466 0.000000751 0.000000517 5 7 0.000000440 -0.000000463 0.000001761 6 7 0.000000225 -0.000000499 -0.000001286 7 7 0.000000329 0.000000838 0.000002736 8 7 0.000000767 0.000000257 0.000003999 9 7 -0.000000528 0.000000867 -0.000002772 10 6 0.000000080 0.000000087 0.000000314 11 6 0.000000012 -0.000000165 -0.000000496 12 6 0.000000296 -0.000000509 0.000001067 13 6 -0.000000133 0.000000246 0.000000968 14 6 -0.000000318 0.000000539 -0.000001087 15 6 0.000000200 0.000000064 -0.000000829 16 6 0.000000021 -0.000000247 0.000000972 17 6 -0.000000747 0.000001020 0.000001124 18 6 0.000000450 -0.000000935 -0.000001603 19 6 0.000000167 -0.000000026 0.000001565 20 6 -0.000000756 0.000001259 0.000001671 21 6 0.000000147 -0.000000938 0.000002501 22 6 0.000000802 -0.000000806 -0.000001495 23 6 -0.000000635 0.000000705 0.000001625 24 6 0.000000218 -0.000000415 -0.000001775 25 6 -0.000000621 -0.000000602 0.000002319 26 6 0.000000396 -0.000000779 -0.000002235 27 6 -0.000000341 0.000000363 -0.000001559 28 6 0.000000325 -0.000000482 -0.000002473 29 6 -0.000000553 0.000000729 -0.000001796 30 6 -0.000000173 0.000000283 -0.000002333 31 6 -0.000000602 0.000000538 -0.000002413 32 1 0.000000377 -0.000000618 -0.000000565 33 1 0.000000437 -0.000000685 0.000000722 34 1 0.000000817 -0.000001101 0.000000934 35 1 -0.000000640 0.000000919 -0.000001134 36 1 -0.000000539 0.000000789 -0.000000772 37 1 -0.000000268 0.000000328 -0.000001761 38 1 -0.000000447 0.000000644 0.000001077 39 1 -0.000000956 0.000001423 0.000001088 40 1 0.000000315 -0.000000445 0.000001570 41 1 -0.000001192 0.000001826 0.000001849 42 1 0.000000899 -0.000001234 0.000002590 43 1 0.000001179 -0.000001831 -0.000001816 44 1 -0.000000336 0.000000712 0.000003565 45 1 0.000000845 -0.000001305 -0.000002537 46 1 -0.000000516 0.000000699 -0.000001133 47 1 0.000000468 -0.000000787 -0.000002922 48 1 -0.000000898 0.000001257 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003999 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000573 RMS 0.000000090 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= -4.55D-13 DEPred=-4.02D-11 R= 1.13D-02 Trust test= 1.13D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-2.57794948D-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= 2.00982436D-03 Quartic linear search produced a step of -0.50944. Iteration 1 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 -0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 -0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 0.00000 -0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 0.00000 2.17824 A39 2.08187 -0.00000 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1.92162 A58 2.10930 -0.00000 -0.00000 0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 0.00000 -0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 -0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 0.00000 2.00401 A67 2.12237 -0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 -0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 -0.00000 0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00001 0.00000 0.00001 0.00519 D2 -3.12498 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00001 -0.00000 -0.00001 -0.00447 D4 3.12582 -0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 -0.00000 -0.00000 0.00000 -0.00000 -2.85075 D6 -0.76638 0.00000 -0.00000 0.00000 -0.00000 -0.76638 D7 1.34438 0.00000 -0.00000 0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 -0.00001 -0.00000 -0.00001 3.00522 D9 0.01371 -0.00000 -0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 -0.00000 0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 -0.00000 0.00000 -0.00000 1.06571 D12 3.13423 -0.00000 -0.00000 0.00000 -0.00000 3.13423 D13 1.94365 0.00000 -0.00001 0.00000 -0.00000 1.94365 D14 -2.26059 0.00000 -0.00001 0.00000 -0.00001 -2.26059 D15 -0.19206 -0.00000 -0.00001 0.00000 -0.00001 -0.19207 D16 -0.02102 -0.00000 -0.00000 0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 -0.00000 0.00000 -2.99270 D19 0.15679 0.00000 0.00001 -0.00000 0.00001 0.15680 D20 -0.00431 -0.00000 -0.00001 -0.00000 -0.00001 -0.00431 D21 3.12541 -0.00000 -0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 0.00000 0.00075 D23 -3.12733 0.00000 -0.00000 0.00000 0.00000 -3.12733 D24 -0.00237 0.00000 0.00001 0.00000 0.00001 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00000 0.00000 0.00001 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00968 -0.00000 -0.00001 -0.00000 -0.00001 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 -0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 -0.00000 -0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 -0.00000 0.00000 0.00000 1.17421 D37 -2.95222 -0.00000 -0.00000 0.00000 0.00000 -2.95222 D38 -0.90205 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 -0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 -0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 -0.00000 0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 -0.00000 0.00000 -0.89499 D45 -0.88421 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96517 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-0.00000 -1.24755 D65 -2.23667 0.00000 0.00000 0.00000 0.00000 -2.23667 D66 0.91768 -0.00000 -0.00000 0.00000 -0.00000 0.91768 D67 -0.15296 0.00000 0.00000 0.00000 0.00000 -0.15296 D68 3.00139 -0.00000 -0.00000 0.00000 -0.00000 3.00139 D69 -0.00613 -0.00000 0.00000 -0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 -0.00000 0.00000 -0.00000 -3.12955 D74 0.01876 0.00000 -0.00000 0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00301 0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 -0.00000 0.00000 -0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00001 0.00316 D86 -3.12594 0.00000 -0.00000 0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00001 0.00000 0.00001 3.13003 D88 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 -0.00004 0.00001 -0.00003 -2.96456 D90 0.17932 -0.00000 -0.00004 0.00001 -0.00003 0.17929 D91 0.19233 -0.00000 -0.00004 0.00001 -0.00003 0.19230 D92 -2.94701 -0.00000 -0.00004 0.00001 -0.00002 -2.94703 D93 -3.14097 0.00000 -0.00000 0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 -0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 -0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 -0.00000 0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 0.00000 -0.00000 -3.12034 D105 3.13284 -0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 -0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 -0.00000 0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 -0.00000 0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 -0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 -0.00000 0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-3.361173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641745 2.626065 2 9 0 -3.561109 -1.002410 1.756595 3 9 0 -6.955650 -0.902762 -1.472377 4 8 0 -0.769953 0.268953 -1.209483 5 7 0 -2.130621 1.985609 0.760072 6 7 0 1.554263 -1.071635 0.258286 7 7 0 -1.849555 2.695018 -0.354471 8 7 0 -3.718487 3.485797 0.630270 9 7 0 8.607271 0.942441 -1.740274 10 6 0 -1.496286 -0.218681 -0.105502 11 6 0 -0.874464 -1.586275 0.302043 12 6 0 -1.374065 0.792762 1.062289 13 6 0 -2.971538 -0.418620 -0.465979 14 6 0 -0.802685 -2.538963 -0.892610 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418633 -0.215433 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165429 20 6 0 -4.753958 -0.374364 -2.131858 21 6 0 -3.251887 2.459106 1.323204 22 6 0 2.408397 -1.239982 2.402975 23 6 0 -5.662019 -0.746225 -1.150358 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583200 -0.386455 26 6 0 5.137018 -0.648857 1.222026 27 6 0 3.977539 -0.103099 -0.828215 28 6 0 6.339013 -0.258803 0.653341 29 6 0 5.174330 0.288132 -1.408390 30 6 0 6.362763 0.213452 -0.667796 31 6 0 7.599858 0.615094 -1.259175 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322356 1.061074 1.186857 34 1 0 -1.753687 0.384202 1.997448 35 1 0 -0.131601 -2.137462 -1.653283 36 1 0 -1.793620 -2.675188 -1.333737 37 1 0 -0.427011 -3.514971 -0.574567 38 1 0 -0.980845 1.219562 -1.284090 39 1 0 -2.686654 0.069173 -2.520299 40 1 0 -5.989028 -1.252771 0.927827 41 1 0 -5.091590 -0.214699 -3.150118 42 1 0 -3.676769 2.036305 2.222534 43 1 0 3.091389 -1.215988 3.240745 44 1 0 -2.896498 4.326361 -1.168932 45 1 0 5.135844 -1.027318 2.239279 46 1 0 3.051003 -0.047945 -1.389659 47 1 0 7.261725 -0.321977 1.221125 48 1 0 5.196966 0.653321 -2.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549454 4.266677 6.301180 0.000000 5 N 4.998508 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814240 7 N 5.872959 4.588790 6.345545 2.789692 1.350728 8 N 7.093368 4.630052 5.844638 4.735676 2.188316 9 N 9.346144 12.809373 15.674216 9.416351 11.074397 10 C 3.816989 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594287 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393141 2.825928 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231270 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942035 4.299520 5.631092 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881790 3.502219 5.730208 4.167886 1.341102 22 C 1.712961 6.009097 10.139893 5.042683 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618536 11.076302 5.078465 6.592802 25 C 7.018092 5.114139 6.190374 3.988367 2.087227 26 C 4.704354 8.721708 12.391807 6.453442 7.744185 27 C 4.966230 8.020051 10.981303 4.777286 6.647930 28 C 6.078595 9.989121 13.478925 7.367906 8.762618 29 C 6.285158 9.380327 12.188467 5.947641 7.806790 30 C 6.760332 10.287820 13.389302 7.153471 8.793004 31 C 8.185127 11.673833 14.635988 8.377113 10.031844 32 H 2.798065 2.367221 6.087576 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563249 2.075267 34 H 3.287756 2.290738 6.384072 3.356400 2.058564 35 H 4.398903 4.967609 6.937208 2.528890 5.178811 36 H 4.822859 3.933491 5.459603 3.119503 5.120609 37 H 3.893303 4.644335 7.088923 3.852117 5.911001 38 H 5.147889 4.565160 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839627 40 H 6.968557 2.577659 2.611100 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775820 3.076405 5.748177 4.832375 2.128835 43 H 2.450049 6.819388 11.102010 6.076145 6.608582 44 H 7.960988 6.115245 6.626652 4.581092 3.128377 45 H 4.437414 8.710373 12.648957 6.960798 8.004205 46 H 4.891120 7.384440 10.043438 3.838306 5.967069 47 H 6.783149 10.857415 14.481920 8.412188 9.682649 48 H 7.108837 9.847568 12.289219 6.102624 8.102245 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692857 12.806735 0.000000 10 C 3.188373 2.945577 4.382088 10.300609 0.000000 11 C 2.483039 4.439740 5.824270 10.023411 1.556622 12 C 3.563356 2.419066 3.596580 10.368406 1.549739 13 C 4.629672 3.311498 4.123610 11.727964 1.531760 14 C 3.005464 5.364707 6.864313 10.069061 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499269 4.148115 4.289140 12.852690 2.570415 17 C 5.439416 3.597750 4.422982 12.081560 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830556 5.039000 4.737027 14.141384 3.860864 20 C 6.781786 4.584296 4.858230 13.431670 3.839634 21 C 6.057991 2.199269 1.323619 12.341994 3.506263 22 C 2.314644 6.420116 7.938147 7.768883 4.752059 23 C 7.359680 5.197160 4.985776 14.380968 4.327050 24 C 2.448461 6.701744 8.668235 5.391895 5.480412 25 C 6.427168 1.323615 1.353480 11.816381 4.038949 26 C 3.734123 7.904369 9.791093 4.832196 6.778503 27 C 2.826803 6.481428 8.616041 4.833160 5.522538 28 C 4.869353 8.763184 10.732002 3.509612 7.872062 29 C 4.210898 7.499254 9.667647 3.510463 6.815534 30 C 5.062683 8.584784 10.678240 2.592191 7.890980 31 C 6.457319 9.717817 11.828604 1.163398 9.206844 32 H 3.327859 4.926119 5.931279 10.929369 2.141607 33 H 2.988711 2.716211 4.209843 9.397894 2.164734 34 H 4.010820 3.298573 3.917844 11.028674 2.202753 35 H 2.762646 5.290665 7.049922 9.266135 2.817749 36 H 4.039089 5.459048 6.746864 11.019576 2.762498 37 H 3.254071 6.374640 7.829189 10.141285 3.496985 38 H 3.749037 1.948286 4.036741 9.602962 1.929582 39 H 5.196859 3.505226 4.760681 11.354461 2.707596 40 H 7.575113 5.862130 5.262882 14.999656 4.724600 41 H 7.517906 5.176184 5.465383 13.819748 4.711254 42 H 6.393845 3.227006 2.153618 12.953688 3.906305 43 H 3.358371 7.254962 8.677314 7.739142 5.765306 44 H 7.140349 2.102550 2.149266 12.004751 4.873283 45 H 4.093168 8.329413 10.067586 5.636276 7.080751 46 H 2.450285 5.710598 7.898951 5.654725 4.728218 47 H 5.836452 9.726263 11.636722 3.489861 8.858519 48 H 4.844867 7.624345 9.842495 3.491385 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834939 4.485682 17 C 3.557544 3.637756 1.395858 3.607817 4.888574 18 C 3.664766 4.395269 5.858884 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397271 22 C 3.912928 4.498501 6.152173 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515809 6.979309 5.317810 3.577567 25 C 5.569849 3.465015 4.005097 6.469058 6.135270 26 C 6.153295 6.670681 8.285593 6.582116 4.722029 27 C 5.198002 5.745976 6.965661 5.365456 4.114058 28 C 7.343013 7.795165 9.378954 7.654603 5.969861 29 C 6.559489 7.017150 8.230602 6.631983 5.499620 30 C 7.520443 7.949045 9.357854 7.679191 6.297676 31 C 8.893681 9.271033 10.651391 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069578 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704774 3.783054 3.728838 39 H 3.740341 3.883478 2.130571 3.605700 4.904354 40 H 5.163487 5.049769 3.426916 5.645036 6.478225 41 H 5.619857 5.707831 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562466 43 H 4.949856 5.359201 7.150852 5.830840 3.498378 44 H 6.419631 4.447749 4.797355 7.182832 6.978975 45 H 6.339489 6.861262 8.568464 6.881855 4.849368 46 H 4.542863 5.128359 6.104227 4.615532 3.705918 47 H 8.284970 8.708889 10.371853 8.626564 6.868452 48 H 7.024473 7.442808 8.469456 6.967832 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432153 4.094499 6.831750 4.141342 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595901 4.086197 7.275291 5.192038 4.733794 26 C 9.103091 9.074953 2.508354 10.470053 10.447741 27 C 8.047289 7.457065 2.478027 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363067 8.615407 3.758024 10.640936 9.976634 30 C 10.408471 9.852930 4.267242 11.726637 11.228112 31 C 11.747817 11.061669 5.696008 13.049154 12.424065 32 H 2.755002 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603008 5.447138 5.719567 34 H 2.910734 4.164711 4.700111 4.191949 5.160254 35 H 4.557896 3.809595 4.073063 5.580076 4.970285 36 H 3.372659 2.980546 5.339608 4.158628 3.833326 37 H 4.559699 4.612160 4.325549 5.527745 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338933 4.593256 7.099264 3.973361 5.092386 43 H 7.563117 8.277382 2.219313 8.917085 9.545820 44 H 5.476806 4.611391 7.992614 5.951926 5.145309 45 H 9.243342 9.483320 2.740966 10.615398 10.832422 46 H 7.267109 6.483123 2.664670 8.519202 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689696 8.684223 4.627762 10.909235 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848512 2.536774 9.743063 0.000000 25 C 2.089060 7.647814 5.229293 7.992564 0.000000 26 C 8.946698 3.031410 11.056983 1.403410 9.163915 27 C 7.966059 3.767665 9.666357 1.403456 7.754485 28 C 9.991051 4.412899 12.145603 2.424964 9.996018 29 C 9.120081 4.950962 10.888661 2.425607 8.716514 30 C 10.072167 5.213360 12.072665 2.799705 9.795340 31 C 11.306168 6.618453 13.332007 4.228497 10.879415 32 H 4.796135 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772375 6.102532 4.616811 3.889311 34 H 2.646589 4.486131 5.144084 5.965877 4.132300 35 H 6.302705 4.869321 5.724858 4.861526 6.450920 36 H 5.962118 5.803429 4.326550 6.374322 6.414023 37 H 6.875395 4.699028 5.950025 5.372812 7.496381 38 H 3.673157 5.579495 5.078935 5.530393 3.132636 39 H 4.561117 7.205002 3.375561 7.307940 4.113678 40 H 4.628855 8.526018 2.163879 9.961497 5.923754 41 H 5.526694 9.388176 2.146381 9.745326 5.212948 42 H 1.080777 6.913455 4.802092 8.234471 3.148975 43 H 7.577627 1.081162 9.804316 2.946046 8.441353 44 H 3.134277 8.478479 5.777507 8.573183 1.081169 45 H 9.129533 2.740619 11.320887 2.164256 9.571441 46 H 7.305570 4.027154 8.744233 2.147713 6.984453 47 H 10.875702 5.078809 13.146371 3.409895 10.940101 48 H 9.419769 5.892396 11.023352 3.410798 8.786340 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721002 4.889265 6.811795 6.127505 6.989208 34 H 7.010728 6.408493 8.228722 7.720517 8.544556 35 H 6.183986 4.658798 7.121707 5.839210 6.976729 36 H 7.659745 6.338570 8.713617 7.572263 8.678382 37 H 6.511587 5.577209 7.608513 6.821574 7.746668 38 H 6.870215 5.151973 7.714890 6.226492 7.437786 39 H 8.702321 6.877811 9.572994 7.942251 9.238210 40 H 11.146307 10.185180 12.371092 11.508817 12.540438 41 H 11.132320 9.362306 12.046864 10.424757 11.728062 42 H 9.267899 8.513080 10.394507 9.725311 10.605140 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747146 8.184655 10.470868 9.027896 10.144017 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303219 3.305282 0.000000 34 H 9.906952 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724171 0.000000 36 H 9.953339 2.502549 4.741062 4.523080 1.775829 37 H 9.052996 2.485091 4.904463 4.855809 1.774381 38 H 8.602004 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302694 4.507413 4.623819 3.485577 40 H 13.889915 4.520848 6.126349 4.664964 6.461754 41 H 12.858346 5.800982 6.571342 6.164229 5.526213 42 H 11.887155 4.723769 3.643595 2.545260 6.708987 43 H 6.627852 5.173382 4.588804 5.251777 5.931971 44 H 11.133514 6.856811 4.778917 5.183879 7.047004 45 H 4.583455 6.843946 5.938091 7.036797 6.643074 46 H 4.598775 5.559542 4.387244 5.894429 3.816352 47 H 2.672886 8.958308 7.709234 9.076289 8.137535 48 H 2.673323 8.039366 6.611528 8.245489 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120409 4.662397 2.400289 0.000000 40 H 4.973870 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267660 4.736812 2.502194 4.302630 42 H 6.196086 7.014369 4.497942 5.229187 4.223841 43 H 6.849706 5.676360 6.556609 8.259966 9.370428 44 H 7.089795 8.242459 3.651738 4.471452 6.714675 45 H 7.968651 6.712041 7.407866 9.222111 11.204174 46 H 5.511435 4.978075 4.227708 5.849168 9.409809 47 H 9.698670 8.516829 8.751709 10.635859 13.286643 48 H 7.819815 7.242041 6.308689 7.905745 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431052 7.577739 0.000000 44 H 5.418926 4.165960 9.274572 0.000000 45 H 11.589062 9.329963 2.284365 10.237007 0.000000 46 H 8.332397 7.915488 4.775625 7.386206 4.298246 47 H 13.104337 11.234543 4.719091 11.424050 2.460389 48 H 10.350175 10.114533 6.331462 8.976981 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213320174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670447345 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2240. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2240. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000933 -0.000001307 -0.000001184 2 9 0.000000654 -0.000000948 0.000000811 3 9 -0.000000558 0.000000916 0.000002158 4 8 -0.000000458 0.000000649 0.000000472 5 7 0.000000400 -0.000000399 0.000002024 6 7 0.000000066 -0.000000106 -0.000001156 7 7 -0.000000276 0.000000016 0.000002093 8 7 0.000000128 -0.000000500 0.000003221 9 7 -0.000000675 0.000000826 -0.000002694 10 6 -0.000000022 0.000000067 0.000000473 11 6 0.000000131 -0.000000209 -0.000000530 12 6 0.000000432 -0.000000592 0.000001013 13 6 -0.000000171 0.000000281 0.000000918 14 6 -0.000000379 0.000000504 -0.000001091 15 6 0.000000333 -0.000000701 -0.000000951 16 6 0.000000183 -0.000000214 0.000001070 17 6 -0.000000653 0.000001036 0.000001211 18 6 0.000000448 -0.000000595 -0.000001494 19 6 0.000000068 -0.000000031 0.000001498 20 6 -0.000000806 0.000001259 0.000001609 21 6 0.000000631 -0.000000636 0.000002675 22 6 0.000000927 -0.000001533 -0.000001629 23 6 -0.000000450 0.000000709 0.000001759 24 6 0.000000170 -0.000000322 -0.000001792 25 6 0.000000132 0.000000544 0.000003317 26 6 0.000000421 -0.000000810 -0.000002290 27 6 -0.000000319 0.000000401 -0.000001513 28 6 0.000000250 -0.000000526 -0.000002410 29 6 -0.000000652 0.000000709 -0.000001832 30 6 -0.000000312 0.000000248 -0.000002236 31 6 -0.000000227 0.000000652 -0.000002618 32 1 0.000000396 -0.000000576 -0.000000530 33 1 0.000000469 -0.000000676 0.000000747 34 1 0.000000780 -0.000001110 0.000000900 35 1 -0.000000644 0.000000917 -0.000001133 36 1 -0.000000533 0.000000760 -0.000000799 37 1 -0.000000261 0.000000316 -0.000001788 38 1 -0.000000456 0.000000733 0.000001087 39 1 -0.000000948 0.000001438 0.000001078 40 1 0.000000341 -0.000000448 0.000001595 41 1 -0.000001189 0.000001830 0.000001833 42 1 0.000000891 -0.000001207 0.000002572 43 1 0.000001229 -0.000001897 -0.000001834 44 1 -0.000000382 0.000000680 0.000003548 45 1 0.000000856 -0.000001368 -0.000002515 46 1 -0.000000509 0.000000738 -0.000001156 47 1 0.000000501 -0.000000818 -0.000002912 48 1 -0.000000891 0.000001300 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001211 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 0.000000037 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= -4.09D-12 DEPred=-3.36D-11 R= 1.22D-01 Trust test= 1.22D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.88246669D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 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-0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 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 0.000028 0.000004 NO Predicted change in Energy=-1.313897D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641742 2.626069 2 9 0 -3.561107 -1.002401 1.756600 3 9 0 -6.955653 -0.902765 -1.472365 4 8 0 -0.769954 0.268939 -1.209491 5 7 0 -2.130615 1.985611 0.760056 6 7 0 1.554261 -1.071635 0.258289 7 7 0 -1.849549 2.695012 -0.354492 8 7 0 -3.718476 3.485804 0.630248 9 7 0 8.607266 0.942462 -1.740265 10 6 0 -1.496286 -0.218686 -0.105505 11 6 0 -0.874465 -1.586279 0.302048 12 6 0 -1.374062 0.792764 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892600 15 6 0 0.487235 -1.411444 0.912909 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418636 -0.215445 -1.772592 18 6 0 2.653127 -0.967867 1.079332 19 6 0 -5.274815 -0.964052 0.165438 20 6 0 -4.753962 -0.374375 -2.131854 21 6 0 -3.251878 2.459115 1.323188 22 6 0 2.408397 -1.239985 2.402977 23 6 0 -5.662022 -0.746228 -1.150349 24 6 0 3.939742 -0.572671 0.493816 25 6 0 -2.830393 3.583200 -0.386477 26 6 0 5.137023 -0.648904 1.222012 27 6 0 3.977528 -0.103046 -0.828195 28 6 0 6.339017 -0.258845 0.653328 29 6 0 5.174319 0.288190 -1.408368 30 6 0 6.362760 0.213463 -0.667789 31 6 0 7.599854 0.615110 -1.259167 32 1 0 -1.534431 -2.011542 1.065260 33 1 0 -0.322352 1.061075 1.186845 34 1 0 -1.753684 0.384211 1.997441 35 1 0 -0.131603 -2.137477 -1.653275 36 1 0 -1.793623 -2.675200 -1.333726 37 1 0 -0.427015 -3.514980 -0.574551 38 1 0 -0.980843 1.219549 -1.284102 39 1 0 -2.686657 0.069156 -2.520301 40 1 0 -5.989028 -1.252763 0.927839 41 1 0 -5.091596 -0.214715 -3.150114 42 1 0 -3.676759 2.036321 2.222521 43 1 0 3.091392 -1.215989 3.240745 44 1 0 -2.896486 4.326357 -1.168958 45 1 0 5.135854 -1.027410 2.239247 46 1 0 3.050987 -0.047856 -1.389626 47 1 0 7.261736 -0.322057 1.221098 48 1 0 5.196949 0.653420 -2.430166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058348 4.814232 7 N 5.872962 4.588791 6.345545 2.789691 1.350728 8 N 7.093370 4.630056 5.844642 4.735677 2.188316 9 N 9.346143 12.809366 15.674218 9.416349 11.074379 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594289 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750859 3.594155 18 C 2.537152 6.251127 9.942034 4.299521 5.631089 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881792 3.502223 5.730211 4.167887 1.341102 22 C 1.712962 6.009096 10.139894 5.042688 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076302 5.078465 6.592794 25 C 7.018095 5.114143 6.190380 3.988369 2.087227 26 C 4.704354 8.721709 12.391809 6.453450 7.744200 27 C 4.966228 8.020039 10.981301 4.777274 6.647890 28 C 6.078595 9.989121 13.478927 7.367912 8.762628 29 C 6.285155 9.380315 12.188466 5.947631 7.806752 30 C 6.760330 10.287814 13.389303 7.153469 8.792990 31 C 8.185126 11.673827 14.635989 8.377111 10.031828 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247189 3.882278 7.411393 2.563250 2.075267 34 H 3.287758 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967609 6.937212 2.528889 5.178810 36 H 4.822858 3.933493 5.459606 3.119501 5.120610 37 H 3.893300 4.644336 7.088925 3.852117 5.911001 38 H 5.147892 4.565161 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839625 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775821 3.076409 5.748179 4.832376 2.128835 43 H 2.450050 6.819387 11.102010 6.076150 6.608587 44 H 7.960990 6.115249 6.626659 4.581093 3.128377 45 H 4.437414 8.710379 12.648959 6.960811 8.004242 46 H 4.891117 7.384422 10.043434 3.838281 5.967003 47 H 6.783150 10.857419 14.481924 8.412198 9.682673 48 H 7.108834 9.847553 12.289216 6.102607 8.102188 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692838 12.806711 0.000000 10 C 3.188370 2.945577 4.382089 10.300605 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563349 2.419066 3.596581 10.368393 1.549738 13 C 4.629670 3.311498 4.123613 11.727962 1.531760 14 C 3.005467 5.364707 6.864315 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528674 16 C 5.499267 4.148115 4.289144 12.852687 2.570415 17 C 5.439416 3.597749 4.422984 12.081561 2.544528 18 C 1.375640 5.978848 7.786795 6.859393 4.379810 19 C 6.830554 5.039001 4.737031 14.141382 3.860864 20 C 6.781787 4.584296 4.858232 13.431673 3.839634 21 C 6.057984 2.199269 1.323619 12.341972 3.506264 22 C 2.314645 6.420121 7.938150 7.768881 4.752061 23 C 7.359679 5.197160 4.985779 14.380969 4.327049 24 C 2.448461 6.701737 8.668226 5.391895 5.480410 25 C 6.427161 1.323615 1.353480 11.816357 4.038951 26 C 3.734119 7.904387 9.791111 4.832196 6.778508 27 C 2.826807 6.481385 8.615995 4.833160 5.522526 28 C 4.869351 8.763196 10.732013 3.509613 7.872065 29 C 4.210902 7.499211 9.667600 3.510464 6.815522 30 C 5.062683 8.584769 10.678222 2.592191 7.890976 31 C 6.457320 9.717800 11.828582 1.163398 9.206840 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988702 2.716211 4.209842 9.397879 2.164735 34 H 4.010814 3.298573 3.917844 11.028662 2.202753 35 H 2.762649 5.290664 7.049924 9.266144 2.817749 36 H 4.039091 5.459047 6.746867 11.019585 2.762498 37 H 3.254076 6.374640 7.829191 10.141297 3.496985 38 H 3.749032 1.948285 4.036741 9.602953 1.929583 39 H 5.196860 3.505224 4.760682 11.354463 2.707596 40 H 7.575111 5.862131 5.262887 14.999653 4.724600 41 H 7.517907 5.176184 5.465385 13.819752 4.711254 42 H 6.393838 3.227006 2.153618 12.953667 3.906306 43 H 3.358371 7.254968 8.677318 7.739137 5.765309 44 H 7.140342 2.102550 2.149265 12.004726 4.873285 45 H 4.093161 8.329452 10.067628 5.636277 7.080761 46 H 2.450293 5.710524 7.898878 5.654725 4.728196 47 H 5.836449 9.726289 11.636750 3.489862 8.858527 48 H 4.844872 7.624280 9.842425 3.491386 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569851 3.465016 4.005102 6.469061 6.135270 26 C 6.153291 6.670693 8.285596 6.582105 4.722027 27 C 5.198006 5.745945 6.965653 5.365478 4.114061 28 C 7.343011 7.795172 9.378957 7.654595 5.969859 29 C 6.559493 7.017121 8.230595 6.632004 5.499622 30 C 7.520444 7.949033 9.357852 7.679198 6.297676 31 C 8.893682 9.271021 10.651389 8.982500 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619858 5.707831 3.426486 5.375247 7.004546 42 H 4.966317 2.862693 3.708385 6.236793 5.562465 43 H 4.949856 5.359205 7.150854 5.830839 3.498379 44 H 6.419633 4.447750 4.797360 7.182835 6.978975 45 H 6.339481 6.861290 8.568470 6.881829 4.849362 46 H 4.542872 5.128308 6.104213 4.615573 3.705923 47 H 8.284966 8.708906 10.371859 8.626549 6.868450 48 H 7.024479 7.442766 8.469445 6.967864 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831746 4.141345 4.714048 22 C 6.644804 7.241504 1.373309 8.007152 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467783 9.228710 9.083720 25 C 4.595906 4.086202 7.275287 5.192043 4.733800 26 C 9.103093 9.074957 2.508353 10.470055 10.447745 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288508 10.054789 3.777563 11.645448 11.437866 29 C 9.363059 8.615404 3.758024 10.640930 9.976633 30 C 10.408468 9.852931 4.267242 11.726635 11.228114 31 C 11.747813 11.061670 5.696008 13.049152 12.424067 32 H 2.755001 3.850922 4.315680 3.987153 4.823612 33 H 4.123103 4.469312 3.603004 5.447137 5.719567 34 H 2.910732 4.164709 4.700108 4.191947 5.160252 35 H 4.557898 3.809598 4.073064 5.580079 4.970289 36 H 3.372661 2.980548 5.339608 4.158631 3.833329 37 H 4.559700 4.612162 4.325550 5.527747 5.568758 38 H 3.982592 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414480 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338936 4.593257 7.099259 3.973363 5.092387 43 H 7.563117 8.277385 2.219312 8.917085 9.545822 44 H 5.476811 4.611396 7.992610 5.951932 5.145315 45 H 9.243347 9.483325 2.740964 10.615401 10.832426 46 H 7.267096 6.483115 2.664671 8.519192 7.846958 47 H 11.230667 11.092515 4.655797 12.597289 12.474855 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711837 8.831851 0.000000 24 C 7.848502 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229299 7.992554 0.000000 26 C 8.946713 3.031411 11.056985 1.403410 9.163933 27 C 7.966017 3.767662 9.666353 1.403456 7.754439 28 C 9.991061 4.412899 12.145605 2.424964 9.996029 29 C 9.120039 4.950959 10.888658 2.425607 8.716466 30 C 10.072150 5.213358 12.072665 2.799705 9.795322 31 C 11.306148 6.618451 13.332007 4.228497 10.879394 32 H 4.796137 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772379 6.102532 4.616802 3.889310 34 H 2.646589 4.486133 5.144082 5.965870 4.132300 35 H 6.302707 4.869320 5.724862 4.861529 6.450922 36 H 5.962121 5.803427 4.326553 6.374325 6.414027 37 H 6.875397 4.699025 5.950028 5.372816 7.496384 38 H 3.673157 5.579499 5.078937 5.530390 3.132637 39 H 4.561117 7.205005 3.375561 7.307942 4.113681 40 H 4.628858 8.526016 2.163880 9.961494 5.923760 41 H 5.526696 9.388179 2.146381 9.745328 5.212954 42 H 1.080777 6.913457 4.802094 8.234462 3.148975 43 H 7.577630 1.081162 9.804317 2.946044 8.441356 44 H 3.134277 8.478483 5.777513 8.573174 1.081169 45 H 9.129571 2.740623 11.320890 2.164255 9.571482 46 H 7.305503 4.027150 8.744227 2.147713 6.984376 47 H 10.875726 5.078811 13.146375 3.409895 10.940128 48 H 9.419707 5.892391 11.023347 3.410798 8.786268 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132636 8.076684 7.510988 8.385686 33 H 5.721017 4.889226 6.811804 6.127469 6.989194 34 H 7.010738 6.408465 8.228728 7.720491 8.544545 35 H 6.183974 4.658822 7.121699 5.839234 6.976736 36 H 7.659734 6.338590 8.713610 7.572283 8.678388 37 H 6.511570 5.577242 7.608501 6.821605 7.746678 38 H 6.870226 5.151947 7.714898 6.226468 7.437779 39 H 8.702326 6.877808 9.572999 7.942249 9.238213 40 H 11.146308 10.185172 12.371092 11.508810 12.540434 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267913 8.513041 10.394515 9.725272 10.605124 43 H 2.929416 4.310470 4.261212 5.311817 5.293565 44 H 9.747165 8.184607 10.470880 9.027846 10.143998 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305282 0.000000 34 H 9.906940 2.580051 1.778741 0.000000 35 H 8.216293 3.061734 4.281752 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033102 2.562090 3.473269 3.482402 39 H 10.377902 4.302694 4.507413 4.623818 3.485580 40 H 13.889911 4.520847 6.126348 4.664962 6.461756 41 H 12.858351 5.800981 6.571342 6.164227 5.526217 42 H 11.887136 4.723772 3.643594 2.545261 6.708988 43 H 6.627847 5.173382 4.588809 5.251780 5.931970 44 H 11.133492 6.856813 4.778917 5.183879 7.047006 45 H 4.583456 6.843937 5.938126 7.036823 6.643048 46 H 4.598775 5.559550 4.387180 5.894384 3.816400 47 H 2.672886 8.958303 7.709255 9.076304 8.137519 48 H 2.673323 8.039372 6.611477 8.245451 6.065157 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120410 4.662399 2.400290 0.000000 40 H 4.973874 6.189571 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196089 7.014371 4.497942 5.229187 4.223844 43 H 6.849704 5.676357 6.556614 8.259970 9.370427 44 H 7.089799 8.242462 3.651739 4.471456 6.714682 45 H 7.968626 6.712002 7.407888 9.222117 11.204177 46 H 5.511471 4.978132 4.227660 5.849161 9.409799 47 H 9.698656 8.516806 8.751725 10.635866 13.286645 48 H 7.819846 7.242088 6.308651 7.905741 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431055 7.577742 0.000000 44 H 5.418932 4.165960 9.274576 0.000000 45 H 11.589065 9.330000 2.284379 10.237049 0.000000 46 H 8.332395 7.915426 4.775616 7.386126 4.298246 47 H 13.104343 11.234566 4.719095 11.424079 2.460390 48 H 10.350176 10.114475 6.331453 8.976903 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215233576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672360698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2530 2064. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001088 -0.000001879 -0.000001167 2 9 0.000000685 -0.000000959 0.000000879 3 9 -0.000000455 0.000000925 0.000002191 4 8 -0.000000432 0.000000694 0.000000556 5 7 0.000000470 -0.000000462 0.000001888 6 7 0.000000198 -0.000000306 -0.000001220 7 7 0.000000021 0.000000525 0.000002514 8 7 0.000000525 -0.000000054 0.000003673 9 7 -0.000000585 0.000000848 -0.000002740 10 6 0.000000004 0.000000104 0.000000339 11 6 0.000000020 -0.000000142 -0.000000522 12 6 0.000000347 -0.000000588 0.000001038 13 6 -0.000000153 0.000000273 0.000000960 14 6 -0.000000333 0.000000527 -0.000001105 15 6 0.000000329 -0.000000245 -0.000000916 16 6 0.000000087 -0.000000227 0.000000982 17 6 -0.000000693 0.000001016 0.000001171 18 6 0.000000356 -0.000000836 -0.000001602 19 6 0.000000129 -0.000000033 0.000001535 20 6 -0.000000763 0.000001265 0.000001637 21 6 0.000000316 -0.000000794 0.000002533 22 6 0.000000844 -0.000001090 -0.000001576 23 6 -0.000000584 0.000000703 0.000001694 24 6 0.000000187 -0.000000379 -0.000001767 25 6 -0.000000312 -0.000000124 0.000002701 26 6 0.000000476 -0.000000759 -0.000002286 27 6 -0.000000268 0.000000387 -0.000001573 28 6 0.000000299 -0.000000436 -0.000002613 29 6 -0.000000451 0.000000703 -0.000001753 30 6 -0.000000213 0.000000269 -0.000002281 31 6 -0.000000658 0.000000522 -0.000002397 32 1 0.000000378 -0.000000610 -0.000000532 33 1 0.000000480 -0.000000693 0.000000730 34 1 0.000000802 -0.000001096 0.000000931 35 1 -0.000000647 0.000000913 -0.000001127 36 1 -0.000000539 0.000000774 -0.000000785 37 1 -0.000000261 0.000000314 -0.000001772 38 1 -0.000000484 0.000000671 0.000001075 39 1 -0.000000957 0.000001441 0.000001075 40 1 0.000000323 -0.000000446 0.000001578 41 1 -0.000001185 0.000001830 0.000001839 42 1 0.000000913 -0.000001233 0.000002581 43 1 0.000001182 -0.000001860 -0.000001803 44 1 -0.000000359 0.000000700 0.000003572 45 1 0.000000854 -0.000001316 -0.000002499 46 1 -0.000000521 0.000000703 -0.000001152 47 1 0.000000442 -0.000000794 -0.000002917 48 1 -0.000000902 0.000001254 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000051 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= 4.50D-11 DEPred=-1.31D-11 R=-3.43D+00 Trust test=-3.43D+00 RLast= 8.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.49994887D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982436D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 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D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.753104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641749 2.626064 2 9 0 -3.561109 -1.002407 1.756596 3 9 0 -6.955650 -0.902761 -1.472375 4 8 0 -0.769953 0.268952 -1.209483 5 7 0 -2.130619 1.985610 0.760071 6 7 0 1.554263 -1.071637 0.258285 7 7 0 -1.849553 2.695018 -0.354472 8 7 0 -3.718486 3.485796 0.630268 9 7 0 8.607271 0.942445 -1.740273 10 6 0 -1.496286 -0.218681 -0.105502 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374064 0.792762 1.062289 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802686 -2.538963 -0.892611 15 6 0 0.487236 -1.411444 0.912905 16 6 0 -3.933904 -0.794985 0.471494 17 6 0 -3.418633 -0.215435 -1.772593 18 6 0 2.653128 -0.967868 1.079330 19 6 0 -5.274815 -0.964054 0.165431 20 6 0 -4.753958 -0.374366 -2.131858 21 6 0 -3.251886 2.459105 1.323203 22 6 0 2.408396 -1.239982 2.402975 23 6 0 -5.662019 -0.746224 -1.150356 24 6 0 3.939744 -0.572674 0.493814 25 6 0 -2.830405 3.583198 -0.386458 26 6 0 5.137018 -0.648860 1.222026 27 6 0 3.977538 -0.103096 -0.828214 28 6 0 6.339013 -0.258805 0.653341 29 6 0 5.174330 0.288135 -1.408389 30 6 0 6.362763 0.213454 -0.667795 31 6 0 7.599857 0.615096 -1.259173 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322354 1.061074 1.186855 34 1 0 -1.753684 0.384203 1.997448 35 1 0 -0.131600 -2.137462 -1.653283 36 1 0 -1.793621 -2.675187 -1.333738 37 1 0 -0.427013 -3.514972 -0.574567 38 1 0 -0.980846 1.219561 -1.284091 39 1 0 -2.686654 0.069170 -2.520299 40 1 0 -5.989028 -1.252768 0.927829 41 1 0 -5.091590 -0.214701 -3.150118 42 1 0 -3.676767 2.036305 2.222533 43 1 0 3.091388 -1.215987 3.240745 44 1 0 -2.896499 4.326358 -1.168936 45 1 0 5.135844 -1.027324 2.239277 46 1 0 3.051002 -0.047940 -1.389657 47 1 0 7.261726 -0.321981 1.221124 48 1 0 5.196965 0.653328 -2.430200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998511 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058350 4.814240 7 N 5.872961 4.588789 6.345545 2.789692 1.350728 8 N 7.093370 4.630048 5.844636 4.735675 2.188316 9 N 9.346144 12.809372 15.674216 9.416350 11.074394 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594289 2.913394 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393141 2.825927 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251130 9.942034 4.299520 5.631092 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881792 3.502216 5.730207 4.167885 1.341102 22 C 1.712961 6.009097 10.139892 5.042682 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618536 11.076302 5.078465 6.592801 25 C 7.018095 5.114136 6.190371 3.988366 2.087228 26 C 4.704354 8.721707 12.391807 6.453443 7.744184 27 C 4.966230 8.020050 10.981302 4.777285 6.647927 28 C 6.078595 9.989121 13.478925 7.367906 8.762617 29 C 6.285157 9.380326 12.188467 5.947640 7.806787 30 C 6.760331 10.287819 13.389302 7.153471 8.793002 31 C 8.185126 11.673832 14.635988 8.377112 10.031841 32 H 2.798065 2.367222 6.087575 3.310515 4.052878 33 H 3.247189 3.882279 7.411394 2.563248 2.075267 34 H 3.287758 2.290738 6.384074 3.356400 2.058564 35 H 4.398902 4.967611 6.937209 2.528890 5.178811 36 H 4.822858 3.933494 5.459602 3.119501 5.120609 37 H 3.893302 4.644337 7.088921 3.852117 5.911001 38 H 5.147891 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968557 2.577660 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375714 42 H 5.775821 3.076401 5.748176 4.832374 2.128835 43 H 2.450049 6.819387 11.102008 6.076144 6.608579 44 H 7.960990 6.115242 6.626649 4.581090 3.128377 45 H 4.437414 8.710373 12.648957 6.960799 8.004206 46 H 4.891119 7.384438 10.043438 3.838304 5.967065 47 H 6.783149 10.857415 14.481920 8.412188 9.682649 48 H 7.108837 9.847567 12.289218 6.102623 8.102240 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692854 12.806732 0.000000 10 C 3.188373 2.945577 4.382086 10.300608 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563356 2.419066 3.596580 10.368404 1.549739 13 C 4.629672 3.311498 4.123608 11.727963 1.531760 14 C 3.005464 5.364707 6.864311 10.069062 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148115 4.289137 12.852689 2.570415 17 C 5.439416 3.597751 4.422981 12.081560 2.544528 18 C 1.375640 5.978851 7.786799 6.859393 4.379810 19 C 6.830556 5.039000 4.737024 14.141384 3.860864 20 C 6.781786 4.584298 4.858229 13.431670 3.839634 21 C 6.057992 2.199269 1.323619 12.341991 3.506262 22 C 2.314644 6.420115 7.938146 7.768882 4.752058 23 C 7.359680 5.197161 4.985774 14.380968 4.327050 24 C 2.448461 6.701744 8.668235 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816379 4.038947 26 C 3.734122 7.904369 9.791094 4.832196 6.778503 27 C 2.826803 6.481425 8.616038 4.833160 5.522537 28 C 4.869353 8.763183 10.732002 3.509612 7.872062 29 C 4.210898 7.499250 9.667643 3.510463 6.815532 30 C 5.062683 8.584781 10.678238 2.592191 7.890979 31 C 6.457319 9.717815 11.828601 1.163398 9.206843 32 H 3.327859 4.926119 5.931278 10.929370 2.141607 33 H 2.988710 2.716211 4.209843 9.397891 2.164734 34 H 4.010819 3.298573 3.917845 11.028671 2.202754 35 H 2.762646 5.290666 7.049921 9.266135 2.817750 36 H 4.039088 5.459047 6.746861 11.019577 2.762498 37 H 3.254071 6.374640 7.829187 10.141287 3.496985 38 H 3.749038 1.948286 4.036740 9.602961 1.929582 39 H 5.196859 3.505228 4.760681 11.354461 2.707596 40 H 7.575113 5.862130 5.262879 14.999656 4.724600 41 H 7.517906 5.176186 5.465383 13.819748 4.711254 42 H 6.393845 3.227006 2.153619 12.953685 3.906304 43 H 3.358371 7.254960 8.677312 7.739142 5.765305 44 H 7.140350 2.102550 2.149266 12.004750 4.873281 45 H 4.093167 8.329415 10.067588 5.636276 7.080751 46 H 2.450285 5.710593 7.898947 5.654725 4.728216 47 H 5.836452 9.726263 11.636723 3.489861 8.858519 48 H 4.844867 7.624341 9.842490 3.491385 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557543 3.637757 1.395858 3.607815 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446224 4.371111 2.449747 4.857955 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802084 2.524083 3.400156 5.990751 5.397271 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515808 6.979309 5.317810 3.577567 25 C 5.569847 3.465015 4.005095 6.469056 6.135270 26 C 6.153294 6.670680 8.285593 6.582116 4.722029 27 C 5.198002 5.745973 6.965660 5.365457 4.114058 28 C 7.343013 7.795164 9.378954 7.654603 5.969861 29 C 6.559489 7.017147 8.230601 6.631985 5.499620 30 C 7.520443 7.949042 9.357853 7.679192 6.297676 31 C 8.893681 9.271031 10.651391 8.982493 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744124 1.088832 2.862894 4.219211 3.069578 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883479 2.130571 3.605698 4.904354 40 H 5.163488 5.049770 3.426916 5.645037 6.478225 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562465 43 H 4.949855 5.359198 7.150850 5.830841 3.498378 44 H 6.419630 4.447749 4.797353 7.182830 6.978976 45 H 6.339488 6.861262 8.568464 6.881854 4.849368 46 H 4.542863 5.128355 6.104226 4.615534 3.705918 47 H 8.284970 8.708888 10.371853 8.626564 6.868452 48 H 7.024473 7.442804 8.469456 6.967834 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094499 6.831750 4.141340 4.714045 22 C 6.644803 7.241501 1.373309 8.007151 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707784 1.467784 9.228711 9.083719 25 C 4.595898 4.086195 7.275292 5.192034 4.733792 26 C 9.103091 9.074953 2.508354 10.470053 10.447741 27 C 8.047289 7.457065 2.478026 9.345299 8.832446 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363067 8.615407 3.758024 10.640935 9.976633 30 C 10.408471 9.852930 4.267242 11.726636 11.228112 31 C 11.747816 11.061669 5.696008 13.049153 12.424065 32 H 2.755002 3.850921 4.315681 3.987153 4.823611 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910735 4.164712 4.700110 4.191950 5.160256 35 H 4.557898 3.809595 4.073062 5.580077 4.970286 36 H 3.372660 2.980543 5.339608 4.158629 3.833324 37 H 4.559699 4.612158 4.325550 5.527745 5.568754 38 H 3.982590 2.870654 4.855550 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338931 4.593255 7.099263 3.973359 5.092386 43 H 7.563116 8.277381 2.219313 8.917084 9.545818 44 H 5.476803 4.611389 7.992614 5.951922 5.145307 45 H 9.243342 9.483320 2.740966 10.615398 10.832422 46 H 7.267108 6.483122 2.664670 8.519201 7.846963 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689695 8.684223 4.627762 10.909234 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711834 8.831849 0.000000 24 C 7.848511 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992564 0.000000 26 C 8.946698 3.031410 11.056983 1.403410 9.163917 27 C 7.966056 3.767665 9.666357 1.403456 7.754483 28 C 9.991051 4.412899 12.145603 2.424965 9.996019 29 C 9.120078 4.950962 10.888661 2.425607 8.716511 30 C 10.072165 5.213360 12.072664 2.799705 9.795339 31 C 11.306165 6.618453 13.332007 4.228497 10.879414 32 H 4.796134 4.234465 4.852519 5.688891 5.923526 33 H 3.248883 3.772374 6.102533 4.616809 3.889312 34 H 2.646589 4.486128 5.144086 5.965874 4.132300 35 H 6.302705 4.869321 5.724859 4.861526 6.450919 36 H 5.962116 5.803429 4.326549 6.374322 6.414019 37 H 6.875394 4.699030 5.950024 5.372813 7.496379 38 H 3.673156 5.579495 5.078935 5.530394 3.132634 39 H 4.561117 7.205001 3.375561 7.307940 4.113677 40 H 4.628852 8.526017 2.163879 9.961497 5.923751 41 H 5.526694 9.388175 2.146381 9.745326 5.212947 42 H 1.080777 6.913453 4.802091 8.234469 3.148975 43 H 7.577625 1.081162 9.804315 2.946046 8.441351 44 H 3.134277 8.478479 5.777503 8.573183 1.081169 45 H 9.129535 2.740619 11.320887 2.164256 9.571444 46 H 7.305566 4.027153 8.744233 2.147713 6.984449 47 H 10.875702 5.078809 13.146371 3.409895 10.940103 48 H 9.419764 5.892395 11.023352 3.410798 8.786336 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721001 4.889260 6.811794 6.127500 6.989204 34 H 7.010726 6.408489 8.228720 7.720513 8.544553 35 H 6.183985 4.658798 7.121706 5.839211 6.976729 36 H 7.659744 6.338571 8.713617 7.572264 8.678382 37 H 6.511588 5.577212 7.608514 6.821577 7.746670 38 H 6.870216 5.151972 7.714891 6.226490 7.437786 39 H 8.702322 6.877811 9.572994 7.942251 9.238210 40 H 11.146307 10.185179 12.371092 11.508816 12.540437 41 H 11.132320 9.362306 12.046864 10.424757 11.728062 42 H 9.267898 8.513077 10.394505 9.725307 10.605137 43 H 2.929413 4.310477 4.261211 5.311823 5.293569 44 H 9.747148 8.184653 10.470869 9.027893 10.144016 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906949 2.580052 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724171 0.000000 36 H 9.953339 2.502549 4.741061 4.523081 1.775829 37 H 9.052999 2.485090 4.904463 4.855810 1.774381 38 H 8.602003 4.033101 2.562090 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623821 3.485576 40 H 13.889914 4.520848 6.126349 4.664966 6.461756 41 H 12.858346 5.800980 6.571343 6.164230 5.526212 42 H 11.887152 4.723769 3.643596 2.545260 6.708986 43 H 6.627852 5.173382 4.588802 5.251773 5.931971 44 H 11.133513 6.856809 4.778918 5.183879 7.047002 45 H 4.583455 6.843946 5.938092 7.036796 6.643072 46 H 4.598775 5.559542 4.387238 5.894425 3.816354 47 H 2.672886 8.958308 7.709234 9.076287 8.137534 48 H 2.673323 8.039366 6.611523 8.245485 6.065123 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120405 4.662395 2.400290 0.000000 40 H 4.973872 6.189570 6.007237 4.954067 0.000000 41 H 4.497758 6.267657 4.736812 2.502194 4.302630 42 H 6.196084 7.014367 4.497941 5.229187 4.223839 43 H 6.849706 5.676362 6.556609 8.259965 9.370427 44 H 7.089791 8.242457 3.651737 4.471451 6.714672 45 H 7.968650 6.712041 7.407868 9.222112 11.204174 46 H 5.511436 4.978078 4.227706 5.849168 9.409809 47 H 9.698670 8.516830 8.751710 10.635859 13.286642 48 H 7.819816 7.242045 6.308687 7.905745 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577736 0.000000 44 H 5.418923 4.165960 9.274571 0.000000 45 H 11.589061 9.329964 2.284367 10.237010 0.000000 46 H 8.332397 7.915483 4.775624 7.386202 4.298246 47 H 13.104338 11.234543 4.719092 11.424052 2.460389 48 H 10.350175 10.114528 6.331461 8.976976 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214065433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671192510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 4.32D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000858 -0.000000912 -0.000001326 2 9 0.000000635 -0.000000933 0.000000717 3 9 -0.000000649 0.000000906 0.000002127 4 8 -0.000000461 0.000000632 0.000000414 5 7 0.000000347 -0.000000326 0.000001992 6 7 -0.000000155 0.000000027 -0.000001143 7 7 -0.000000485 -0.000000305 0.000001943 8 7 -0.000000147 -0.000000675 0.000002910 9 7 -0.000000650 0.000000840 -0.000002701 10 6 -0.000000056 0.000000036 0.000000626 11 6 0.000000286 -0.000000211 -0.000000494 12 6 0.000000510 -0.000000608 0.000000986 13 6 -0.000000180 0.000000305 0.000000885 14 6 -0.000000412 0.000000473 -0.000001071 15 6 0.000000202 -0.000001027 -0.000000916 16 6 0.000000275 -0.000000218 0.000001209 17 6 -0.000000624 0.000001046 0.000001221 18 6 0.000000660 -0.000000409 -0.000001298 19 6 -0.000000012 -0.000000029 0.000001422 20 6 -0.000000873 0.000001246 0.000001587 21 6 0.000000903 -0.000000611 0.000002783 22 6 0.000000948 -0.000001871 -0.000001637 23 6 -0.000000303 0.000000722 0.000001834 24 6 0.000000146 -0.000000285 -0.000001864 25 6 0.000000434 0.000000868 0.000003689 26 6 0.000000486 -0.000000794 -0.000002302 27 6 -0.000000261 0.000000416 -0.000001532 28 6 0.000000225 -0.000000485 -0.000002528 29 6 -0.000000553 0.000000691 -0.000001761 30 6 -0.000000219 0.000000287 -0.000002282 31 6 -0.000000445 0.000000575 -0.000002533 32 1 0.000000412 -0.000000550 -0.000000535 33 1 0.000000448 -0.000000668 0.000000755 34 1 0.000000757 -0.000001108 0.000000861 35 1 -0.000000646 0.000000917 -0.000001141 36 1 -0.000000533 0.000000741 -0.000000822 37 1 -0.000000260 0.000000312 -0.000001813 38 1 -0.000000448 0.000000780 0.000001083 39 1 -0.000000934 0.000001445 0.000001075 40 1 0.000000365 -0.000000448 0.000001611 41 1 -0.000001183 0.000001832 0.000001831 42 1 0.000000850 -0.000001194 0.000002583 43 1 0.000001275 -0.000001924 -0.000001852 44 1 -0.000000410 0.000000676 0.000003541 45 1 0.000000845 -0.000001397 -0.000002481 46 1 -0.000000526 0.000000751 -0.000001179 47 1 0.000000474 -0.000000832 -0.000002899 48 1 -0.000000913 0.000001295 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003689 RMS 0.000001219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000447 RMS 0.000000077 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= -3.77D-11 DEPred=-1.75D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-1.82347559D-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= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00002 -0.00002 0.00517 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00002 0.00002 -0.00446 D4 3.12582 0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 0.00001 0.00001 -2.85075 D6 -0.76638 0.00000 0.00000 0.00001 0.00001 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34439 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 -0.00000 0.00000 0.00001 0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00432 0.00000 0.00000 0.00001 0.00001 -0.00430 D21 3.12541 0.00000 0.00000 0.00001 0.00001 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00001 -0.00001 0.01806 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00970 0.00000 0.00000 0.00002 0.00002 -0.00968 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 -0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15973 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 -0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00005 0.00005 -2.96451 D90 0.17929 0.00000 0.00000 0.00005 0.00005 0.17934 D91 0.19230 0.00000 0.00000 0.00005 0.00005 0.19236 D92 -2.94703 0.00000 0.00000 0.00005 0.00005 -2.94698 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.849878D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641745 2.626070 2 9 0 -3.561106 -1.002395 1.756603 3 9 0 -6.955656 -0.902762 -1.472359 4 8 0 -0.769954 0.268931 -1.209495 5 7 0 -2.130610 1.985611 0.760048 6 7 0 1.554258 -1.071634 0.258291 7 7 0 -1.849544 2.695008 -0.354503 8 7 0 -3.718468 3.485807 0.630238 9 7 0 8.607261 0.942478 -1.740260 10 6 0 -1.496285 -0.218689 -0.105507 11 6 0 -0.874466 -1.586282 0.302050 12 6 0 -1.374058 0.792764 1.062274 13 6 0 -2.971539 -0.418626 -0.465977 14 6 0 -0.802690 -2.538980 -0.892595 15 6 0 0.487234 -1.411447 0.912911 16 6 0 -3.933903 -0.794981 0.471501 17 6 0 -3.418638 -0.215450 -1.772592 18 6 0 2.653126 -0.967869 1.079333 19 6 0 -5.274816 -0.964048 0.165443 20 6 0 -4.753964 -0.374379 -2.131852 21 6 0 -3.251870 2.459120 1.323180 22 6 0 2.408398 -1.239993 2.402977 23 6 0 -5.662023 -0.746227 -1.150345 24 6 0 3.939740 -0.572671 0.493818 25 6 0 -2.830384 3.583201 -0.386487 26 6 0 5.137024 -0.648920 1.222007 27 6 0 3.977523 -0.103026 -0.828187 28 6 0 6.339017 -0.258857 0.653325 29 6 0 5.174313 0.288214 -1.408359 30 6 0 6.362756 0.213472 -0.667786 31 6 0 7.599849 0.615122 -1.259162 32 1 0 -1.534433 -2.011542 1.065263 33 1 0 -0.322348 1.061073 1.186839 34 1 0 -1.753680 0.384214 1.997437 35 1 0 -0.131605 -2.137487 -1.653271 36 1 0 -1.793626 -2.675206 -1.333721 37 1 0 -0.427018 -3.514987 -0.574544 38 1 0 -0.980841 1.219541 -1.284108 39 1 0 -2.686659 0.069147 -2.520302 40 1 0 -5.989028 -1.252755 0.927845 41 1 0 -5.091598 -0.214721 -3.150112 42 1 0 -3.676753 2.036329 2.222514 43 1 0 3.091393 -1.216000 3.240744 44 1 0 -2.896475 4.326356 -1.168970 45 1 0 5.135858 -1.027442 2.239237 46 1 0 3.050980 -0.047824 -1.389614 47 1 0 7.261737 -0.322081 1.221090 48 1 0 5.196940 0.653459 -2.430151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301179 0.000000 5 N 4.998513 3.459425 6.050406 2.945755 0.000000 6 N 2.562239 5.330730 8.685753 3.058346 4.814225 7 N 5.872964 4.588791 6.345544 2.789691 1.350728 8 N 7.093372 4.630056 5.844642 4.735677 2.188316 9 N 9.346142 12.809361 15.674216 9.416344 11.074364 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840745 3.110415 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393146 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291442 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231272 3.618674 3.615665 2.750859 3.594155 18 C 2.537152 6.251124 9.942034 4.299522 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881794 3.502223 5.730211 4.167887 1.341102 22 C 1.712962 6.009095 10.139894 5.042691 5.805716 23 C 7.502191 3.595806 1.342267 4.996637 4.856276 24 C 3.976361 7.618529 11.076302 5.078464 6.592787 25 C 7.018097 5.114145 6.190384 3.988370 2.087227 26 C 4.704355 8.721708 12.391809 6.453452 7.744201 27 C 4.966227 8.020032 10.981299 4.777268 6.647870 28 C 6.078595 9.989119 13.478927 7.367913 8.762626 29 C 6.285155 9.380309 12.188464 5.947624 7.806731 30 C 6.760330 10.287809 13.389302 7.153466 8.792977 31 C 8.185125 11.673822 14.635988 8.377107 10.031814 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247192 3.882278 7.411393 2.563251 2.075267 34 H 3.287760 2.290736 6.384069 3.356400 2.058563 35 H 4.398900 4.967611 6.937215 2.528888 5.178810 36 H 4.822856 3.933495 5.459609 3.119500 5.120610 37 H 3.893298 4.644337 7.088927 3.852117 5.911001 38 H 5.147894 4.565161 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775823 3.076409 5.748178 4.832376 2.128835 43 H 2.450050 6.819387 11.102011 6.076155 6.608592 44 H 7.960993 6.115251 6.626663 4.581094 3.128377 45 H 4.437415 8.710381 12.648959 6.960815 8.004251 46 H 4.891116 7.384413 10.043431 3.838270 5.966974 47 H 6.783150 10.857418 14.481924 8.412200 9.682675 48 H 7.108833 9.847544 12.289214 6.102597 8.102159 6 7 8 9 10 6 N 0.000000 7 N 5.113607 0.000000 8 N 6.979273 2.255649 0.000000 9 N 7.602348 10.692822 12.806692 0.000000 10 C 3.188366 2.945576 4.382089 10.300600 0.000000 11 C 2.483039 4.439739 5.824271 10.023413 1.556622 12 C 3.563342 2.419065 3.596581 10.368382 1.549738 13 C 4.629668 3.311498 4.123613 11.727958 1.531760 14 C 3.005470 5.364706 6.864315 10.069074 2.546435 15 C 1.297128 4.891813 6.461495 8.860876 2.528674 16 C 5.499265 4.148115 4.289144 12.852682 2.570415 17 C 5.439415 3.597749 4.422984 12.081559 2.544528 18 C 1.375641 5.978845 7.786791 6.859392 4.379809 19 C 6.830553 5.039000 4.737031 14.141379 3.860864 20 C 6.781786 4.584295 4.858232 13.431671 3.839634 21 C 6.057977 2.199269 1.323620 12.341955 3.506264 22 C 2.314645 6.420125 7.938153 7.768880 4.752063 23 C 7.359678 5.197159 4.985779 14.380966 4.327049 24 C 2.448461 6.701730 8.668218 5.391894 5.480407 25 C 6.427155 1.323615 1.353480 11.816338 4.038953 26 C 3.734119 7.904388 9.791112 4.832196 6.778508 27 C 2.826808 6.481363 8.615973 4.833160 5.522519 28 C 4.869351 8.763194 10.732010 3.509613 7.872065 29 C 4.210903 7.499189 9.667576 3.510463 6.815515 30 C 5.062683 8.584756 10.678207 2.592191 7.890972 31 C 6.457320 9.717786 11.828565 1.163398 9.206835 32 H 3.327859 4.926118 5.931281 10.929371 2.141607 33 H 2.988694 2.716212 4.209842 9.397866 2.164735 34 H 4.010808 3.298573 3.917844 11.028651 2.202752 35 H 2.762652 5.290664 7.049924 9.266149 2.817749 36 H 4.039093 5.459047 6.746868 11.019590 2.762499 37 H 3.254081 6.374639 7.829192 10.141306 3.496985 38 H 3.749028 1.948285 4.036741 9.602944 1.929583 39 H 5.196859 3.505224 4.760682 11.354462 2.707596 40 H 7.575109 5.862130 5.262887 14.999649 4.724600 41 H 7.517907 5.176183 5.465385 13.819752 4.711254 42 H 6.393832 3.227006 2.153618 12.953651 3.906306 43 H 3.358371 7.254974 8.677323 7.739136 5.765312 44 H 7.140336 2.102550 2.149265 12.004705 4.873286 45 H 4.093159 8.329463 10.067640 5.636277 7.080764 46 H 2.450296 5.710491 7.898845 5.654725 4.728186 47 H 5.836448 9.726292 11.636753 3.489862 8.858527 48 H 4.844873 7.624249 9.842391 3.491385 7.138899 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858882 4.277798 2.217103 19 C 4.446225 4.371110 2.449747 4.857959 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802086 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498506 6.152176 4.781135 2.437328 23 C 5.073051 5.064664 2.795422 5.185895 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569852 3.465016 4.005105 6.469064 6.135269 26 C 6.153290 6.670693 8.285596 6.582102 4.722026 27 C 5.198007 5.745929 6.965648 5.365487 4.114062 28 C 7.343010 7.795170 9.378956 7.654594 5.969859 29 C 6.559494 7.017105 8.230590 6.632013 5.499623 30 C 7.520444 7.949024 9.357849 7.679202 6.297676 31 C 8.893682 9.271010 10.651386 8.982505 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744122 1.088832 2.862891 4.219209 3.069575 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009217 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740342 3.883477 2.130571 3.605703 4.904356 40 H 5.163487 5.049768 3.426915 5.645040 6.478223 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966317 2.862693 3.708385 6.236793 5.562464 43 H 4.949856 5.359209 7.150855 5.830837 3.498379 44 H 6.419634 4.447750 4.797363 7.182837 6.978975 45 H 6.339478 6.861297 8.568472 6.881821 4.849361 46 H 4.542874 5.128284 6.104206 4.615588 3.705925 47 H 8.284965 8.708907 10.371859 8.626546 6.868449 48 H 7.024481 7.442745 8.469439 6.967877 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094501 6.831742 4.141346 4.714048 22 C 6.644804 7.241506 1.373309 8.007152 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228708 9.083719 25 C 4.595909 4.086206 7.275283 5.192047 4.733804 26 C 9.103093 9.074957 2.508353 10.470054 10.447745 27 C 8.047276 7.457059 2.478026 9.345289 8.832442 28 C 10.288507 10.054789 3.777563 11.645447 11.437867 29 C 9.363054 8.615401 3.758024 10.640926 9.976631 30 C 10.408465 9.852930 4.267241 11.726632 11.228113 31 C 11.747809 11.061668 5.696007 13.049148 12.424065 32 H 2.755001 3.850921 4.315680 3.987152 4.823611 33 H 4.123103 4.469312 3.602999 5.447137 5.719567 34 H 2.910731 4.164709 4.700104 4.191946 5.160251 35 H 4.557900 3.809600 4.073065 5.580081 4.970292 36 H 3.372663 2.980549 5.339609 4.158634 3.833330 37 H 4.559701 4.612163 4.325552 5.527749 5.568760 38 H 3.982592 2.870656 4.855547 5.030654 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338936 4.593256 7.099255 3.973363 5.092386 43 H 7.563118 8.277387 2.219312 8.917086 9.545824 44 H 5.476814 4.611400 7.992606 5.951935 5.145320 45 H 9.243348 9.483327 2.740964 10.615402 10.832427 46 H 7.267089 6.483110 2.664671 8.519187 7.846955 47 H 11.230667 11.092516 4.655796 12.597289 12.474856 48 H 9.689678 8.684213 4.627762 10.909221 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847484 0.000000 23 C 4.711838 8.831851 0.000000 24 C 7.848494 2.536774 9.743062 0.000000 25 C 2.089060 7.647820 5.229303 7.992546 0.000000 26 C 8.946714 3.031412 11.056985 1.403410 9.163934 27 C 7.965996 3.767661 9.666351 1.403456 7.754415 28 C 9.991057 4.412900 12.145605 2.424964 9.996026 29 C 9.120017 4.950958 10.888656 2.425606 8.716440 30 C 10.072136 5.213357 12.072663 2.799705 9.795306 31 C 11.306133 6.618450 13.332005 4.228497 10.879376 32 H 4.796137 4.234464 4.852519 5.688891 5.923531 33 H 3.248881 3.772383 6.102532 4.616795 3.889310 34 H 2.646589 4.486135 5.144081 5.965864 4.132300 35 H 6.302707 4.869318 5.724864 4.861532 6.450924 36 H 5.962123 5.803426 4.326556 6.374327 6.414030 37 H 6.875398 4.699022 5.950029 5.372820 7.496386 38 H 3.673157 5.579503 5.078937 5.530386 3.132638 39 H 4.561117 7.205008 3.375561 7.307942 4.113684 40 H 4.628859 8.526015 2.163880 9.961492 5.923763 41 H 5.526696 9.388180 2.146381 9.745329 5.212958 42 H 1.080777 6.913459 4.802093 8.234454 3.148975 43 H 7.577635 1.081162 9.804318 2.946044 8.441361 44 H 3.134277 8.478486 5.777517 8.573165 1.081169 45 H 9.129581 2.740625 11.320891 2.164255 9.571492 46 H 7.305473 4.027149 8.744223 2.147714 6.984343 47 H 10.875728 5.078811 13.146375 3.409895 10.940130 48 H 9.419676 5.892390 11.023344 3.410798 8.786232 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810994 6.132637 8.076684 7.510989 8.385686 33 H 5.721018 4.889206 6.811801 6.127450 6.989182 34 H 7.010738 6.408450 8.228726 7.720476 8.544536 35 H 6.183971 4.658833 7.121698 5.839244 6.976740 36 H 7.659731 6.338599 8.713609 7.572291 8.678392 37 H 6.511566 5.577257 7.608501 6.821620 7.746685 38 H 6.870228 5.151933 7.714897 6.226454 7.437772 39 H 8.702328 6.877806 9.573000 7.942247 9.238212 40 H 11.146307 10.185168 12.371091 11.508806 12.540431 41 H 11.132325 9.362306 12.046869 10.424758 11.728066 42 H 9.267914 8.513022 10.394512 9.725251 10.605111 43 H 2.929417 4.310468 4.261212 5.311815 5.293563 44 H 9.747166 8.184583 10.470876 9.027819 10.143982 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303192 3.305283 0.000000 34 H 9.906930 2.580051 1.778741 0.000000 35 H 8.216298 3.061734 4.281751 4.724169 0.000000 36 H 9.953351 2.502550 4.741061 4.523081 1.775829 37 H 9.053016 2.485091 4.904461 4.855809 1.774381 38 H 8.601987 4.033102 2.562090 3.473268 3.482402 39 H 10.377900 4.302693 4.507414 4.623817 3.485582 40 H 13.889908 4.520847 6.126348 4.664961 6.461758 41 H 12.858350 5.800981 6.571342 6.164226 5.526219 42 H 11.887121 4.723772 3.643594 2.545261 6.708988 43 H 6.627846 5.173382 4.588814 5.251784 5.931968 44 H 11.133473 6.856814 4.778916 5.183879 7.047008 45 H 4.583456 6.843935 5.938134 7.036829 6.643040 46 H 4.598775 5.559552 4.387151 5.894364 3.816419 47 H 2.672886 8.958302 7.709257 9.076306 8.137515 48 H 2.673323 8.039374 6.611452 8.245432 6.065172 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120410 4.662399 2.400291 0.000000 40 H 4.973877 6.189573 6.007239 4.954067 0.000000 41 H 4.497765 6.267664 4.736814 2.502194 4.302630 42 H 6.196091 7.014372 4.497942 5.229187 4.223844 43 H 6.849703 5.676353 6.556618 8.259973 9.370427 44 H 7.089802 8.242464 3.651740 4.471459 6.714685 45 H 7.968619 6.711991 7.407894 9.222119 11.204177 46 H 5.511485 4.978155 4.227638 5.849157 9.409793 47 H 9.698652 8.516802 8.751727 10.635867 13.286644 48 H 7.819858 7.242108 6.308632 7.905737 11.833667 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431057 7.577746 0.000000 44 H 5.418936 4.165960 9.274581 0.000000 45 H 11.589066 9.330009 2.284383 10.237060 0.000000 46 H 8.332394 7.915399 4.775614 7.386092 4.298246 47 H 13.104344 11.234568 4.719096 11.424081 2.460391 48 H 10.350174 10.114447 6.331450 8.976866 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217837186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674964271 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1943. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2818 2486. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1943. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2984 209. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001241 -0.000002393 -0.000001162 2 9 0.000000699 -0.000000967 0.000000918 3 9 -0.000000441 0.000000926 0.000002199 4 8 -0.000000413 0.000000755 0.000000602 5 7 0.000000329 -0.000000500 0.000001788 6 7 0.000000275 -0.000000534 -0.000001346 7 7 0.000000473 0.000000994 0.000002868 8 7 0.000000967 0.000000327 0.000004191 9 7 -0.000000621 0.000000832 -0.000002722 10 6 -0.000000040 0.000000113 0.000000232 11 6 -0.000000052 -0.000000106 -0.000000555 12 6 0.000000299 -0.000000576 0.000001025 13 6 -0.000000208 0.000000263 0.000000968 14 6 -0.000000308 0.000000551 -0.000001108 15 6 0.000000386 0.000000201 -0.000000833 16 6 0.000000087 -0.000000216 0.000000853 17 6 -0.000000669 0.000000997 0.000001232 18 6 0.000000266 -0.000001049 -0.000001684 19 6 0.000000183 -0.000000036 0.000001596 20 6 -0.000000699 0.000001275 0.000001630 21 6 0.000000064 -0.000000940 0.000002410 22 6 0.000000724 -0.000000687 -0.000001453 23 6 -0.000000664 0.000000696 0.000001671 24 6 0.000000224 -0.000000445 -0.000001743 25 6 -0.000000840 -0.000000770 0.000002105 26 6 0.000000510 -0.000000746 -0.000002234 27 6 -0.000000316 0.000000387 -0.000001631 28 6 0.000000298 -0.000000441 -0.000002621 29 6 -0.000000417 0.000000724 -0.000001759 30 6 -0.000000229 0.000000253 -0.000002266 31 6 -0.000000574 0.000000557 -0.000002435 32 1 0.000000363 -0.000000642 -0.000000531 33 1 0.000000496 -0.000000689 0.000000726 34 1 0.000000809 -0.000001087 0.000000952 35 1 -0.000000657 0.000000907 -0.000001109 36 1 -0.000000530 0.000000786 -0.000000766 37 1 -0.000000260 0.000000315 -0.000001763 38 1 -0.000000486 0.000000623 0.000001064 39 1 -0.000000978 0.000001438 0.000001081 40 1 0.000000305 -0.000000446 0.000001568 41 1 -0.000001194 0.000001829 0.000001835 42 1 0.000000933 -0.000001234 0.000002543 43 1 0.000001158 -0.000001816 -0.000001787 44 1 -0.000000328 0.000000717 0.000003584 45 1 0.000000842 -0.000001294 -0.000002512 46 1 -0.000000539 0.000000690 -0.000001139 47 1 0.000000438 -0.000000790 -0.000002919 48 1 -0.000000906 0.000001248 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004191 RMS 0.000001232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000727 RMS 0.000000112 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 3.96D-11 DEPred=-3.85D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.11281841D-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= 2.00982437D-03 Quartic linear search produced a step of -0.74022. Iteration 1 RMS(Cart)= 0.00003944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 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0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 -0.00000 0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 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-3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000259 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-4.551703D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641758 2.626062 2 9 0 -3.561109 -1.002402 1.756597 3 9 0 -6.955651 -0.902758 -1.472372 4 8 0 -0.769953 0.268950 -1.209486 5 7 0 -2.130617 1.985610 0.760070 6 7 0 1.554261 -1.071633 0.258287 7 7 0 -1.849551 2.695018 -0.354474 8 7 0 -3.718486 3.485794 0.630264 9 7 0 8.607268 0.942452 -1.740271 10 6 0 -1.496285 -0.218681 -0.105503 11 6 0 -0.874465 -1.586276 0.302042 12 6 0 -1.374061 0.792762 1.062287 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802687 -2.538964 -0.892611 15 6 0 0.487235 -1.411445 0.912905 16 6 0 -3.933904 -0.794981 0.471495 17 6 0 -3.418634 -0.215435 -1.772593 18 6 0 2.653128 -0.967871 1.079330 19 6 0 -5.274815 -0.964050 0.165433 20 6 0 -4.753959 -0.374366 -2.131856 21 6 0 -3.251884 2.459105 1.323200 22 6 0 2.408398 -1.239998 2.402973 23 6 0 -5.662020 -0.746222 -1.150354 24 6 0 3.939743 -0.572674 0.493815 25 6 0 -2.830401 3.583200 -0.386458 26 6 0 5.137017 -0.648853 1.222028 27 6 0 3.977537 -0.103101 -0.828215 28 6 0 6.339011 -0.258796 0.653344 29 6 0 5.174328 0.288133 -1.408389 30 6 0 6.362761 0.213458 -0.667794 31 6 0 7.599855 0.615102 -1.259172 32 1 0 -1.534431 -2.011544 1.065251 33 1 0 -0.322352 1.061073 1.186852 34 1 0 -1.753681 0.384204 1.997447 35 1 0 -0.131601 -2.137464 -1.653283 36 1 0 -1.793622 -2.675187 -1.333739 37 1 0 -0.427015 -3.514973 -0.574567 38 1 0 -0.980844 1.219559 -1.284093 39 1 0 -2.686654 0.069167 -2.520300 40 1 0 -5.989029 -1.252762 0.927832 41 1 0 -5.091591 -0.214703 -3.150117 42 1 0 -3.676766 2.036304 2.222530 43 1 0 3.091392 -1.216012 3.240742 44 1 0 -2.896494 4.326361 -1.168936 45 1 0 5.135843 -1.027313 2.239281 46 1 0 3.051002 -0.047949 -1.389659 47 1 0 7.261723 -0.321967 1.221128 48 1 0 5.196964 0.653322 -2.430202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998515 3.459421 6.050407 2.945755 0.000000 6 N 2.562239 5.330735 8.685753 3.058348 4.814234 7 N 5.872966 4.588787 6.345546 2.789692 1.350728 8 N 7.093375 4.630043 5.844631 4.735674 2.188317 9 N 9.346144 12.809369 15.674215 9.416348 11.074387 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121677 6.393142 2.825927 4.996651 15 C 1.749683 4.155505 7.832296 2.984760 4.291444 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231272 3.618673 3.615665 2.750859 3.594158 18 C 2.537153 6.251129 9.942035 4.299522 5.631091 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881797 3.502211 5.730204 4.167884 1.341102 22 C 1.712961 6.009099 10.139894 5.042688 5.805716 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618535 11.076302 5.078465 6.592798 25 C 7.018100 5.114135 6.190374 3.988367 2.087228 26 C 4.704354 8.721705 12.391806 6.453442 7.744178 27 C 4.966230 8.020049 10.981302 4.777286 6.647925 28 C 6.078596 9.989119 13.478924 7.367905 8.762611 29 C 6.285158 9.380324 12.188467 5.947640 7.806783 30 C 6.760332 10.287817 13.389301 7.153469 8.792996 31 C 8.185127 11.673829 14.635987 8.377111 10.031835 32 H 2.798065 2.367224 6.087574 3.310515 4.052877 33 H 3.247195 3.882279 7.411394 2.563248 2.075267 34 H 3.287761 2.290738 6.384075 3.356400 2.058564 35 H 4.398900 4.967613 6.937210 2.528889 5.178811 36 H 4.822856 3.933497 5.459603 3.119500 5.120609 37 H 3.893298 4.644339 7.088922 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330641 3.839630 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761987 5.375715 42 H 5.775826 3.076394 5.748171 4.832373 2.128835 43 H 2.450049 6.819390 11.102011 6.076152 6.608593 44 H 7.960995 6.115241 6.626652 4.581091 3.128377 45 H 4.437414 8.710372 12.648957 6.960799 8.004199 46 H 4.891120 7.384438 10.043438 3.838305 5.967066 47 H 6.783150 10.857412 14.481919 8.412187 9.682641 48 H 7.108837 9.847565 12.289218 6.102622 8.102238 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692847 12.806726 0.000000 10 C 3.188370 2.945577 4.382084 10.300606 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563349 2.419065 3.596580 10.368398 1.549739 13 C 4.629670 3.311498 4.123605 11.727961 1.531760 14 C 3.005466 5.364707 6.864309 10.069063 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499268 4.148114 4.289132 12.852687 2.570415 17 C 5.439414 3.597752 4.422978 12.081559 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830555 5.038999 4.737018 14.141382 3.860864 20 C 6.781785 4.584299 4.858225 13.431669 3.839634 21 C 6.057985 2.199269 1.323619 12.341985 3.506260 22 C 2.314644 6.420124 7.938156 7.768883 4.752062 23 C 7.359679 5.197161 4.985768 14.380966 4.327050 24 C 2.448461 6.701741 8.668232 5.391895 5.480411 25 C 6.427163 1.323615 1.353480 11.816371 4.038948 26 C 3.734123 7.904363 9.791088 4.832196 6.778501 27 C 2.826802 6.481424 8.616037 4.833160 5.522536 28 C 4.869354 8.763176 10.731996 3.509612 7.872060 29 C 4.210898 7.499248 9.667641 3.510463 6.815531 30 C 5.062682 8.584776 10.678234 2.592191 7.890977 31 C 6.457318 9.717808 11.828596 1.163398 9.206841 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988703 2.716210 4.209844 9.397884 2.164734 34 H 4.010813 3.298573 3.917845 11.028664 2.202753 35 H 2.762648 5.290666 7.049919 9.266136 2.817750 36 H 4.039090 5.459047 6.746858 11.019578 2.762498 37 H 3.254076 6.374640 7.829185 10.141290 3.496985 38 H 3.749034 1.948287 4.036739 9.602957 1.929582 39 H 5.196858 3.505230 4.760679 11.354460 2.707596 40 H 7.575112 5.862129 5.262873 14.999654 4.724600 41 H 7.517905 5.176188 5.465379 13.819747 4.711254 42 H 6.393838 3.227006 2.153618 12.953679 3.906302 43 H 3.358371 7.254974 8.677328 7.739144 5.765311 44 H 7.140344 2.102550 2.149266 12.004741 4.873282 45 H 4.093169 8.329408 10.067582 5.636276 7.080750 46 H 2.450283 5.710595 7.898949 5.654725 4.728216 47 H 5.836453 9.726255 11.636716 3.489861 8.858517 48 H 4.844866 7.624339 9.842489 3.491386 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485682 17 C 3.557543 3.637758 1.395858 3.607815 4.888574 18 C 3.664766 4.395267 5.858884 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397269 22 C 3.912928 4.498506 6.152175 4.781135 2.437327 23 C 5.073050 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515804 6.979308 5.317811 3.577567 25 C 5.569848 3.465015 4.005097 6.469058 6.135270 26 C 6.153295 6.670675 8.285592 6.582119 4.722030 27 C 5.198001 5.745970 6.965660 5.365456 4.114058 28 C 7.343013 7.795159 9.378952 7.654605 5.969862 29 C 6.559488 7.017143 8.230600 6.631984 5.499619 30 C 7.520443 7.949037 9.357852 7.679193 6.297676 31 C 8.893680 9.271025 10.651389 8.982494 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737769 36 H 2.169414 4.235994 2.689349 1.093208 3.441912 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740339 3.883480 2.130571 3.605697 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478225 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966312 2.862693 3.708377 6.236787 5.562464 43 H 4.949855 5.359209 7.150855 5.830837 3.498378 44 H 6.419630 4.447749 4.797354 7.182831 6.978976 45 H 6.339490 6.861257 8.568463 6.881858 4.849370 46 H 4.542862 5.128355 6.104226 4.615531 3.705917 47 H 8.284971 8.708882 10.371851 8.626568 6.868453 48 H 7.024472 7.442801 8.469454 6.967832 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750253 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432146 4.094497 6.831749 4.141336 4.714043 22 C 6.644806 7.241504 1.373309 8.007153 8.521348 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876816 7.707784 1.467784 9.228711 9.083719 25 C 4.595898 4.086199 7.275291 5.192035 4.733796 26 C 9.103090 9.074952 2.508354 10.470052 10.447741 27 C 8.047288 7.457065 2.478027 9.345298 8.832446 28 C 10.288505 10.054784 3.777564 11.645445 11.437862 29 C 9.363065 8.615406 3.758024 10.640934 9.976633 30 C 10.408469 9.852929 4.267242 11.726635 11.228112 31 C 11.747814 11.061668 5.696008 13.049151 12.424064 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603006 5.447138 5.719568 34 H 2.910735 4.164713 4.700107 4.191951 5.160256 35 H 4.557900 3.809595 4.073062 5.580079 4.970287 36 H 3.372662 2.980543 5.339608 4.158631 3.833324 37 H 4.559701 4.612158 4.325550 5.527747 5.568754 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338925 4.593252 7.099262 3.973352 5.092382 43 H 7.563119 8.277386 2.219313 8.917087 9.545822 44 H 5.476804 4.611393 7.992614 5.951923 5.145311 45 H 9.243341 9.483320 2.740966 10.615397 10.832423 46 H 7.267108 6.483123 2.664670 8.519201 7.846963 47 H 11.230661 11.092508 4.655797 12.597283 12.474850 48 H 9.689694 8.684222 4.627762 10.909233 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847486 0.000000 23 C 4.711830 8.831851 0.000000 24 C 7.848508 2.536775 9.743063 0.000000 25 C 2.089060 7.647822 5.229293 7.992560 0.000000 26 C 8.946692 3.031409 11.056983 1.403410 9.163910 27 C 7.966054 3.767666 9.666356 1.403456 7.754481 28 C 9.991044 4.412899 12.145602 2.424965 9.996011 29 C 9.120075 4.950963 10.888660 2.425607 8.716507 30 C 10.072159 5.213361 12.072664 2.799705 9.795332 31 C 11.306159 6.618454 13.332006 4.228497 10.879406 32 H 4.796132 4.234464 4.852518 5.688891 5.923526 33 H 3.248884 3.772383 6.102533 4.616805 3.889311 34 H 2.646589 4.486133 5.144087 5.965870 4.132301 35 H 6.302703 4.869318 5.724861 4.861527 6.450920 36 H 5.962114 5.803426 4.326551 6.374323 6.414021 37 H 6.875392 4.699024 5.950025 5.372815 7.496380 38 H 3.673156 5.579502 5.078936 5.530392 3.132636 39 H 4.561116 7.205005 3.375561 7.307941 4.113681 40 H 4.628848 8.526018 2.163879 9.961496 5.923751 41 H 5.526693 9.388178 2.146381 9.745327 5.212951 42 H 1.080777 6.913461 4.802086 8.234467 3.148975 43 H 7.577639 1.081162 9.804318 2.946047 8.441366 44 H 3.134277 8.478488 5.777506 8.573180 1.081169 45 H 9.129528 2.740618 11.320887 2.164256 9.571435 46 H 7.305567 4.027156 8.744233 2.147713 6.984451 47 H 10.875694 5.078809 13.146370 3.409895 10.940092 48 H 9.419762 5.892397 11.023351 3.410798 8.786333 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132631 8.076688 7.510983 8.385686 33 H 5.720995 4.889258 6.811787 6.127496 6.989198 34 H 7.010720 6.408486 8.228714 7.720509 8.544547 35 H 6.183988 4.658797 7.121709 5.839211 6.976730 36 H 7.659747 6.338569 8.713619 7.572263 8.678383 37 H 6.511593 5.577211 7.608518 6.821577 7.746673 38 H 6.870213 5.151971 7.714887 6.226488 7.437782 39 H 8.702321 6.877811 9.572994 7.942250 9.238210 40 H 11.146306 10.185178 12.371090 11.508815 12.540436 41 H 11.132320 9.362306 12.046864 10.424757 11.728062 42 H 9.267893 8.513076 10.394500 9.725305 10.605133 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747141 8.184652 10.470861 9.027890 10.144009 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303209 3.305284 0.000000 34 H 9.906943 2.580052 1.778741 0.000000 35 H 8.216286 3.061735 4.281751 4.724170 0.000000 36 H 9.953340 2.502550 4.741061 4.523082 1.775829 37 H 9.053002 2.485091 4.904462 4.855809 1.774381 38 H 8.601999 4.033101 2.562089 3.473269 3.482402 39 H 10.377898 4.302691 4.507414 4.623821 3.485576 40 H 13.889912 4.520848 6.126349 4.664966 6.461758 41 H 12.858346 5.800979 6.571343 6.164231 5.526213 42 H 11.887146 4.723766 3.643597 2.545261 6.708984 43 H 6.627853 5.173381 4.588816 5.251781 5.931967 44 H 11.133505 6.856810 4.778917 5.183879 7.047004 45 H 4.583454 6.843948 5.938085 7.036789 6.643076 46 H 4.598775 5.559540 4.387238 5.894423 3.816350 47 H 2.672886 8.958309 7.709226 9.076280 8.137537 48 H 2.673323 8.039365 6.611519 8.245481 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662393 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497757 6.267656 4.736813 2.502194 4.302630 42 H 6.196081 7.014365 4.497941 5.229185 4.223832 43 H 6.849702 5.676353 6.556619 8.259970 9.370429 44 H 7.089793 8.242458 3.651738 4.471455 6.714672 45 H 7.968654 6.712047 7.407865 9.222112 11.204173 46 H 5.511432 4.978075 4.227707 5.849168 9.409808 47 H 9.698673 8.516836 8.751705 10.635858 13.286641 48 H 7.819814 7.242044 6.308685 7.905744 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994505 0.000000 43 H 10.431055 7.577749 0.000000 44 H 5.418928 4.165960 9.274586 0.000000 45 H 11.589062 9.329958 2.284362 10.237002 0.000000 46 H 8.332397 7.915484 4.775627 7.386205 4.298247 47 H 13.104337 11.234536 4.719091 11.424042 2.460389 48 H 10.350175 10.114526 6.331465 8.976974 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215050233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672177302 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001037 -0.000001663 -0.000001079 2 9 0.000000664 -0.000000944 0.000000777 3 9 -0.000000597 0.000000912 0.000002146 4 8 -0.000000420 0.000000670 0.000000456 5 7 0.000000185 -0.000000540 0.000001918 6 7 0.000000401 -0.000000226 -0.000001183 7 7 0.000000158 0.000000332 0.000002352 8 7 0.000000580 -0.000000190 0.000003520 9 7 -0.000000630 0.000000842 -0.000002710 10 6 -0.000000125 0.000000090 0.000000479 11 6 0.000000010 -0.000000102 -0.000000638 12 6 0.000000462 -0.000000579 0.000000948 13 6 -0.000000200 0.000000284 0.000000927 14 6 -0.000000366 0.000000473 -0.000001099 15 6 0.000000346 -0.000000478 -0.000000884 16 6 0.000000251 -0.000000223 0.000001102 17 6 -0.000000626 0.000001030 0.000001243 18 6 0.000000373 -0.000000745 -0.000001518 19 6 0.000000040 -0.000000031 0.000001476 20 6 -0.000000794 0.000001256 0.000001586 21 6 0.000000506 -0.000000644 0.000002544 22 6 0.000000871 -0.000001186 -0.000001723 23 6 -0.000000425 0.000000715 0.000001794 24 6 0.000000123 -0.000000370 -0.000001777 25 6 -0.000000476 0.000000063 0.000003021 26 6 0.000000352 -0.000000851 -0.000002371 27 6 -0.000000335 0.000000434 -0.000001375 28 6 0.000000233 -0.000000520 -0.000002407 29 6 -0.000000657 0.000000701 -0.000001839 30 6 -0.000000263 0.000000258 -0.000002249 31 6 -0.000000312 0.000000630 -0.000002592 32 1 0.000000356 -0.000000599 -0.000000483 33 1 0.000000513 -0.000000677 0.000000764 34 1 0.000000744 -0.000001114 0.000000905 35 1 -0.000000646 0.000000924 -0.000001118 36 1 -0.000000535 0.000000762 -0.000000793 37 1 -0.000000248 0.000000298 -0.000001784 38 1 -0.000000468 0.000000739 0.000001084 39 1 -0.000000951 0.000001451 0.000001075 40 1 0.000000345 -0.000000448 0.000001598 41 1 -0.000001189 0.000001833 0.000001833 42 1 0.000000883 -0.000001228 0.000002551 43 1 0.000001174 -0.000001855 -0.000001856 44 1 -0.000000344 0.000000670 0.000003570 45 1 0.000000867 -0.000001357 -0.000002512 46 1 -0.000000484 0.000000722 -0.000001169 47 1 0.000000498 -0.000000809 -0.000002910 48 1 -0.000000881 0.000001291 -0.000001601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001211 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 0.000000043 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -7.96D-11 DEPred=-4.55D-11 R= 1.75D+00 Trust test= 1.75D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.40583241D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982433D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 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0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13003 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00005 0.00005 -2.96452 D90 0.17928 0.00000 0.00000 0.00005 0.00005 0.17933 D91 0.19229 0.00000 0.00000 0.00006 0.00006 0.19235 D92 -2.94705 0.00000 0.00000 0.00006 0.00006 -2.94699 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 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 0.000030 0.000004 NO Predicted change in Energy=-1.628761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641754 2.626065 2 9 0 -3.561104 -1.002398 1.756602 3 9 0 -6.955656 -0.902763 -1.472357 4 8 0 -0.769955 0.268937 -1.209495 5 7 0 -2.130611 1.985612 0.760052 6 7 0 1.554260 -1.071637 0.258287 7 7 0 -1.849546 2.695011 -0.354497 8 7 0 -3.718468 3.485808 0.630248 9 7 0 8.607265 0.942472 -1.740258 10 6 0 -1.496285 -0.218687 -0.105508 11 6 0 -0.874466 -1.586280 0.302045 12 6 0 -1.374058 0.792764 1.062276 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802689 -2.538974 -0.892603 15 6 0 0.487234 -1.411447 0.912907 16 6 0 -3.933902 -0.794982 0.471500 17 6 0 -3.418639 -0.215446 -1.772592 18 6 0 2.653126 -0.967870 1.079332 19 6 0 -5.274815 -0.964050 0.165443 20 6 0 -4.753966 -0.374376 -2.131851 21 6 0 -3.251871 2.459119 1.323187 22 6 0 2.408396 -1.239989 2.402976 23 6 0 -5.662024 -0.746228 -1.150344 24 6 0 3.939741 -0.572673 0.493817 25 6 0 -2.830392 3.583198 -0.386483 26 6 0 5.137021 -0.648905 1.222013 27 6 0 3.977527 -0.103044 -0.828193 28 6 0 6.339016 -0.258843 0.653331 29 6 0 5.174318 0.288194 -1.408365 30 6 0 6.362758 0.213467 -0.667786 31 6 0 7.599852 0.615117 -1.259161 32 1 0 -1.534433 -2.011543 1.065257 33 1 0 -0.322348 1.061073 1.186839 34 1 0 -1.753679 0.384212 1.997438 35 1 0 -0.131603 -2.137480 -1.653277 36 1 0 -1.793624 -2.675200 -1.333730 37 1 0 -0.427017 -3.514982 -0.574553 38 1 0 -0.980845 1.219546 -1.284107 39 1 0 -2.686662 0.069153 -2.520302 40 1 0 -5.989026 -1.252759 0.927845 41 1 0 -5.091601 -0.214717 -3.150110 42 1 0 -3.676750 2.036328 2.222523 43 1 0 3.091389 -1.215993 3.240745 44 1 0 -2.896485 4.326353 -1.168966 45 1 0 5.135853 -1.027412 2.239248 46 1 0 3.050987 -0.047855 -1.389625 47 1 0 7.261734 -0.322055 1.221102 48 1 0 5.196948 0.653426 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549462 4.266677 6.301180 0.000000 5 N 4.998517 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058350 4.814230 7 N 5.872969 4.588791 6.345546 2.789690 1.350728 8 N 7.093376 4.630057 5.844646 4.735677 2.188316 9 N 9.346143 12.809362 15.674220 9.416349 11.074370 10 C 3.816994 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594295 2.913394 6.360300 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155500 7.832296 2.984763 4.291443 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231272 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251123 9.942034 4.299524 5.631086 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881797 3.502224 5.730214 4.167887 1.341102 22 C 1.712962 6.009091 10.139891 5.042690 5.805711 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618528 11.076303 5.078467 6.592790 25 C 7.018102 5.114142 6.190378 3.988367 2.087227 26 C 4.704354 8.721704 12.391809 6.453452 7.744196 27 C 4.966228 8.020035 10.981302 4.777275 6.647884 28 C 6.078595 9.989116 13.478928 7.367913 8.762622 29 C 6.285155 9.380311 12.188468 5.947631 7.806744 30 C 6.760330 10.287809 13.389304 7.153470 8.792982 31 C 8.185125 11.673822 14.635991 8.377111 10.031819 32 H 2.798064 2.367219 6.087573 3.310515 4.052879 33 H 3.247197 3.882278 7.411394 2.563250 2.075267 34 H 3.287763 2.290737 6.384070 3.356400 2.058563 35 H 4.398899 4.967611 6.937216 2.528889 5.178810 36 H 4.822856 3.933497 5.459608 3.119499 5.120610 37 H 3.893296 4.644336 7.088925 3.852117 5.911001 38 H 5.147898 4.565160 6.343344 0.976575 2.467267 39 H 6.424917 4.494973 4.501902 2.330642 3.839626 40 H 6.968551 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775825 3.076412 5.748184 4.832377 2.128835 43 H 2.450050 6.819381 11.102007 6.076153 6.608584 44 H 7.960997 6.115248 6.626657 4.581091 3.128377 45 H 4.437414 8.710375 12.648958 6.960813 8.004238 46 H 4.891117 7.384419 10.043437 3.838281 5.966997 47 H 6.783149 10.857414 14.481924 8.412200 9.682666 48 H 7.108834 9.847549 12.289219 6.102606 8.102179 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692831 12.806700 0.000000 10 C 3.188370 2.945576 4.382090 10.300603 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563346 2.419066 3.596581 10.368386 1.549738 13 C 4.629671 3.311498 4.123615 11.727962 1.531760 14 C 3.005468 5.364706 6.864317 10.069072 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289146 12.852684 2.570415 17 C 5.439417 3.597750 4.422987 12.081564 2.544528 18 C 1.375640 5.978848 7.786792 6.859392 4.379810 19 C 6.830554 5.039001 4.737034 14.141381 3.860864 20 C 6.781788 4.584297 4.858237 13.431676 3.839634 21 C 6.057982 2.199269 1.323619 12.341961 3.506265 22 C 2.314645 6.420121 7.938147 7.768880 4.752061 23 C 7.359680 5.197160 4.985784 14.380970 4.327049 24 C 2.448461 6.701734 8.668221 5.391895 5.480409 25 C 6.427160 1.323615 1.353479 11.816350 4.038949 26 C 3.734119 7.904384 9.791105 4.832196 6.778507 27 C 2.826806 6.481380 8.615989 4.833160 5.522524 28 C 4.869351 8.763191 10.732005 3.509613 7.872064 29 C 4.210901 7.499205 9.667592 3.510464 6.815520 30 C 5.062683 8.584763 10.678213 2.592191 7.890975 31 C 6.457319 9.717793 11.828572 1.163398 9.206838 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988699 2.716212 4.209842 9.397869 2.164734 34 H 4.010811 3.298573 3.917844 11.028653 2.202753 35 H 2.762650 5.290664 7.049926 9.266147 2.817750 36 H 4.039092 5.459046 6.746869 11.019587 2.762498 37 H 3.254078 6.374639 7.829193 10.141303 3.496985 38 H 3.749035 1.948284 4.036741 9.602952 1.929583 39 H 5.196863 3.505225 4.760685 11.354467 2.707596 40 H 7.575110 5.862131 5.262890 14.999651 4.724600 41 H 7.517909 5.176185 5.465390 13.819757 4.711254 42 H 6.393836 3.227006 2.153618 12.953655 3.906308 43 H 3.358371 7.254967 8.677314 7.739137 5.765308 44 H 7.140342 2.102550 2.149265 12.004719 4.873283 45 H 4.093161 8.329451 10.067623 5.636277 7.080761 46 H 2.450293 5.710519 7.898872 5.654725 4.728195 47 H 5.836449 9.726285 11.636742 3.489862 8.858526 48 H 4.844871 7.624273 9.842416 3.491386 7.138906 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485679 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827528 20 C 4.737413 4.794626 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400162 5.990756 5.397269 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520191 24 C 4.923491 5.515798 6.979308 5.317814 3.577567 25 C 5.569849 3.465015 4.005099 6.469059 6.135270 26 C 6.153291 6.670688 8.285596 6.582106 4.722027 27 C 5.198006 5.745939 6.965653 5.365480 4.114060 28 C 7.343011 7.795167 9.378956 7.654597 5.969859 29 C 6.559493 7.017114 8.230594 6.632006 5.499622 30 C 7.520444 7.949027 9.357851 7.679200 6.297676 31 C 8.893682 9.271014 10.651389 8.982503 7.708059 32 H 1.094942 2.808891 2.635782 2.155654 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740342 3.883478 2.130571 3.605702 4.904357 40 H 5.163486 5.049769 3.426916 5.645040 6.478222 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708388 6.236796 5.562464 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419631 4.447749 4.797357 7.182832 6.978975 45 H 6.339481 6.861286 8.568470 6.881830 4.849362 46 H 4.542871 5.128302 6.104213 4.615574 3.705923 47 H 8.284967 8.708901 10.371858 8.626551 6.868450 48 H 7.024479 7.442759 8.469445 6.967866 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750255 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432159 4.094503 6.831742 4.141348 4.714051 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707787 1.467783 9.228708 9.083722 25 C 4.595904 4.086199 7.275287 5.192041 4.733797 26 C 9.103091 9.074958 2.508353 10.470052 10.447746 27 C 8.047279 7.457064 2.478026 9.345292 8.832447 28 C 10.288506 10.054791 3.777563 11.645447 11.437868 29 C 9.363058 8.615407 3.758024 10.640929 9.976636 30 C 10.408466 9.852934 4.267242 11.726634 11.228117 31 C 11.747811 11.061673 5.696007 13.049151 12.424070 32 H 2.755000 3.850920 4.315680 3.987150 4.823609 33 H 4.123103 4.469312 3.603000 5.447138 5.719568 34 H 2.910732 4.164710 4.700104 4.191947 5.160252 35 H 4.557901 3.809601 4.073064 5.580082 4.970293 36 H 3.372664 2.980547 5.339609 4.158634 3.833329 37 H 4.559701 4.612162 4.325552 5.527747 5.568758 38 H 3.982591 2.870655 4.855551 5.030653 4.182786 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648173 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404110 1.084593 42 H 3.338940 4.593261 7.099255 3.973368 5.092392 43 H 7.563113 8.277385 2.219312 8.917081 9.545821 44 H 5.476809 4.611393 7.992610 5.951930 5.145312 45 H 9.243344 9.483326 2.740964 10.615399 10.832427 46 H 7.267095 6.483117 2.664671 8.519192 7.846961 47 H 11.230665 11.092517 4.655797 12.597287 12.474857 48 H 9.689683 8.684220 4.627762 10.909227 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711840 8.831849 0.000000 24 C 7.848497 2.536773 9.743063 0.000000 25 C 2.089060 7.647817 5.229297 7.992552 0.000000 26 C 8.946707 3.031411 11.056985 1.403410 9.163931 27 C 7.966010 3.767661 9.666355 1.403456 7.754434 28 C 9.991053 4.412899 12.145606 2.424964 9.996026 29 C 9.120030 4.950959 10.888660 2.425607 8.716460 30 C 10.072141 5.213358 12.072666 2.799705 9.795316 31 C 11.306138 6.618451 13.332009 4.228497 10.879387 32 H 4.796138 4.234464 4.852517 5.688890 5.923528 33 H 3.248881 3.772378 6.102532 4.616796 3.889311 34 H 2.646589 4.486129 5.144082 5.965865 4.132300 35 H 6.302708 4.869319 5.724865 4.861530 6.450921 36 H 5.962124 5.803428 4.326555 6.374326 6.414024 37 H 6.875398 4.699026 5.950028 5.372819 7.496382 38 H 3.673157 5.579502 5.078936 5.530392 3.132635 39 H 4.561119 7.205007 3.375561 7.307946 4.113679 40 H 4.628861 8.526011 2.163880 9.961492 5.923758 41 H 5.526699 9.388179 2.146381 9.745331 5.212951 42 H 1.080777 6.913451 4.802099 8.234455 3.148975 43 H 7.577626 1.081162 9.804314 2.946044 8.441356 44 H 3.134276 8.478484 5.777510 8.573172 1.081169 45 H 9.129566 2.740624 11.320889 2.164255 9.571481 46 H 7.305497 4.027149 8.744229 2.147713 6.984372 47 H 10.875717 5.078811 13.146375 3.409895 10.940125 48 H 9.419697 5.892391 11.023350 3.410798 8.786260 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132636 8.076684 7.510988 8.385686 33 H 5.721012 4.889218 6.811797 6.127460 6.989185 34 H 7.010732 6.408458 8.228721 7.720483 8.544538 35 H 6.183975 4.658824 7.121701 5.839236 6.976738 36 H 7.659735 6.338591 8.713611 7.572285 8.678390 37 H 6.511573 5.577246 7.608505 6.821609 7.746682 38 H 6.870228 5.151947 7.714899 6.226467 7.437779 39 H 8.702330 6.877812 9.573003 7.942253 9.238216 40 H 11.146305 10.185171 12.371089 11.508809 12.540432 41 H 11.132327 9.362311 12.046872 10.424764 11.728070 42 H 9.267905 8.513033 10.394505 9.725262 10.605113 43 H 2.929416 4.310470 4.261212 5.311816 5.293564 44 H 9.747163 8.184603 10.470877 9.027841 10.143993 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303195 3.305284 0.000000 34 H 9.906932 2.580053 1.778741 0.000000 35 H 8.216296 3.061734 4.281750 4.724170 0.000000 36 H 9.953349 2.502550 4.741060 4.523082 1.775829 37 H 9.053013 2.485090 4.904461 4.855810 1.774381 38 H 8.601995 4.033102 2.562091 3.473269 3.482402 39 H 10.377905 4.302692 4.507414 4.623818 3.485583 40 H 13.889909 4.520845 6.126348 4.664962 6.461759 41 H 12.858355 5.800978 6.571343 6.164227 5.526220 42 H 11.887124 4.723775 3.643594 2.545261 6.708991 43 H 6.627847 5.173381 4.588807 5.251776 5.931969 44 H 11.133486 6.856812 4.778917 5.183878 7.047004 45 H 4.583456 6.843937 5.938122 7.036818 6.643048 46 H 4.598775 5.559549 4.387172 5.894378 3.816402 47 H 2.672886 8.958303 7.709248 9.076298 8.137521 48 H 2.673323 8.039372 6.611468 8.245444 6.065160 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120407 4.662398 2.400290 0.000000 40 H 4.973877 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196094 7.014374 4.497943 5.229191 4.223849 43 H 6.849705 5.676358 6.556617 8.259971 9.370421 44 H 7.089795 8.242459 3.651737 4.471452 6.714679 45 H 7.968628 6.712005 7.407891 9.222120 11.204173 46 H 5.511472 4.978135 4.227660 5.849165 9.409798 47 H 9.698658 8.516810 8.751726 10.635869 13.286642 48 H 7.819848 7.242093 6.308650 7.905745 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431055 7.577735 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589067 9.329992 2.284380 10.237049 0.000000 46 H 8.332400 7.915420 4.775615 7.386122 4.298246 47 H 13.104346 11.234555 4.719095 11.424076 2.460390 48 H 10.350181 10.114465 6.331452 8.976896 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215238271 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672365517 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 3524. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3524. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 263 162. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000908 -0.000001286 -0.000001113 2 9 0.000000676 -0.000000974 0.000000947 3 9 -0.000000440 0.000000927 0.000002190 4 8 -0.000000452 0.000000634 0.000000533 5 7 0.000000535 -0.000000304 0.000002039 6 7 -0.000000185 -0.000000132 -0.000001116 7 7 -0.000000483 0.000000037 0.000001983 8 7 -0.000000043 -0.000000632 0.000003196 9 7 -0.000000743 0.000000796 -0.000002666 10 6 0.000000094 0.000000094 0.000000333 11 6 0.000000125 -0.000000292 -0.000000478 12 6 0.000000417 -0.000000622 0.000001077 13 6 -0.000000113 0.000000276 0.000000944 14 6 -0.000000357 0.000000549 -0.000001092 15 6 0.000000540 -0.000000626 -0.000001171 16 6 0.000000025 -0.000000204 0.000000957 17 6 -0.000000728 0.000001027 0.000001112 18 6 0.000000232 -0.000000592 -0.000001655 19 6 0.000000093 -0.000000033 0.000001492 20 6 -0.000000780 0.000001266 0.000001666 21 6 0.000000521 -0.000000647 0.000002798 22 6 0.000000949 -0.000001623 -0.000001454 23 6 -0.000000526 0.000000704 0.000001715 24 6 0.000000276 -0.000000287 -0.000001743 25 6 0.000000482 0.000000638 0.000003297 26 6 0.000000593 -0.000000770 -0.000002240 27 6 -0.000000290 0.000000422 -0.000001694 28 6 0.000000253 -0.000000428 -0.000002595 29 6 -0.000000438 0.000000687 -0.000001766 30 6 -0.000000302 0.000000236 -0.000002224 31 6 -0.000000375 0.000000612 -0.000002532 32 1 0.000000384 -0.000000577 -0.000000528 33 1 0.000000469 -0.000000692 0.000000732 34 1 0.000000795 -0.000001109 0.000000950 35 1 -0.000000652 0.000000913 -0.000001129 36 1 -0.000000539 0.000000765 -0.000000799 37 1 -0.000000270 0.000000335 -0.000001783 38 1 -0.000000479 0.000000697 0.000001091 39 1 -0.000000948 0.000001439 0.000001087 40 1 0.000000338 -0.000000446 0.000001585 41 1 -0.000001180 0.000001831 0.000001846 42 1 0.000000914 -0.000001215 0.000002570 43 1 0.000001256 -0.000001913 -0.000001774 44 1 -0.000000401 0.000000695 0.000003546 45 1 0.000000841 -0.000001336 -0.000002494 46 1 -0.000000539 0.000000699 -0.000001157 47 1 0.000000455 -0.000000793 -0.000002905 48 1 -0.000000908 0.000001254 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001213 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 0.000000058 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= 5.68D-11 DEPred=-1.63D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.57125685D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00982435D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 0.00000 0.00000 -0.00000 -0.00000 3.00523 D9 0.01370 0.00000 0.00000 0.00001 0.00001 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94366 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19207 D16 -0.02102 0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99270 0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15680 -0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 -0.00000 0.00000 -0.00001 -0.00001 -0.00237 D25 3.13202 0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00001 -0.00001 0.01806 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13185 D28 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00152 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84477 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00001 -0.00001 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 -0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00001 -0.00001 1.88128 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24755 D65 -2.23666 -0.00000 0.00000 -0.00001 -0.00001 -2.23667 D66 0.91769 -0.00000 0.00000 -0.00001 -0.00001 0.91768 D67 -0.15295 -0.00000 0.00000 -0.00001 -0.00001 -0.15296 D68 3.00140 0.00000 0.00000 -0.00001 -0.00001 3.00139 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00001 -0.00001 0.00315 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00004 -0.00004 -2.96456 D90 0.17933 -0.00000 0.00000 -0.00004 -0.00004 0.17929 D91 0.19235 -0.00000 0.00000 -0.00005 -0.00005 0.19230 D92 -2.94699 -0.00000 0.00000 -0.00005 -0.00005 -2.94704 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.924811D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641740 2.626066 2 9 0 -3.561112 -1.002405 1.756595 3 9 0 -6.955648 -0.902760 -1.472381 4 8 0 -0.769952 0.268953 -1.209481 5 7 0 -2.130621 1.985609 0.760074 6 7 0 1.554262 -1.071634 0.258286 7 7 0 -1.849556 2.695018 -0.354468 8 7 0 -3.718492 3.485790 0.630270 9 7 0 8.607271 0.942440 -1.740277 10 6 0 -1.496285 -0.218680 -0.105501 11 6 0 -0.874464 -1.586276 0.302044 12 6 0 -1.374064 0.792762 1.062291 13 6 0 -2.971537 -0.418619 -0.465979 14 6 0 -0.802685 -2.538962 -0.892610 15 6 0 0.487236 -1.411443 0.912906 16 6 0 -3.933904 -0.794983 0.471492 17 6 0 -3.418631 -0.215434 -1.772594 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964052 0.165427 20 6 0 -4.753955 -0.374365 -2.131860 21 6 0 -3.251890 2.459101 1.323205 22 6 0 2.408397 -1.239984 2.402975 23 6 0 -5.662017 -0.746223 -1.150360 24 6 0 3.939744 -0.572672 0.493814 25 6 0 -2.830405 3.583201 -0.386451 26 6 0 5.137018 -0.648854 1.222026 27 6 0 3.977538 -0.103101 -0.828217 28 6 0 6.339013 -0.258801 0.653341 29 6 0 5.174330 0.288129 -1.408392 30 6 0 6.362763 0.213452 -0.667797 31 6 0 7.599858 0.615093 -1.259177 32 1 0 -1.534430 -2.011544 1.065253 33 1 0 -0.322355 1.061074 1.186857 34 1 0 -1.753684 0.384202 1.997450 35 1 0 -0.131601 -2.137462 -1.653282 36 1 0 -1.793621 -2.675187 -1.333737 37 1 0 -0.427012 -3.514971 -0.574566 38 1 0 -0.980845 1.219561 -1.284089 39 1 0 -2.686650 0.069170 -2.520299 40 1 0 -5.989030 -1.252766 0.927825 41 1 0 -5.091585 -0.214701 -3.150121 42 1 0 -3.676772 2.036298 2.222533 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896499 4.326363 -1.168927 45 1 0 5.135844 -1.027313 2.239280 46 1 0 3.051003 -0.047949 -1.389661 47 1 0 7.261725 -0.321973 1.221125 48 1 0 5.196966 0.653316 -2.430205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549451 4.266677 6.301179 0.000000 5 N 4.998503 3.459419 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685752 3.058347 4.814238 7 N 5.872955 4.588785 6.345542 2.789693 1.350728 8 N 7.093363 4.630040 5.844629 4.735675 2.188317 9 N 9.346144 12.809374 15.674213 9.416349 11.074398 10 C 3.816987 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594282 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121676 6.393140 2.825927 4.996651 15 C 1.749683 4.155508 7.832297 2.984758 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326680 17 C 6.231268 3.618674 3.615665 2.750859 3.594158 18 C 2.537153 6.251132 9.942034 4.299518 5.631091 19 C 6.550696 2.338817 2.347631 4.868724 4.352018 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881785 3.502209 5.730203 4.167885 1.341102 22 C 1.712961 6.009100 10.139894 5.042681 5.805709 23 C 7.502193 3.595806 1.342267 4.996637 4.856277 24 C 3.976362 7.618538 11.076301 5.078462 6.592801 25 C 7.018088 5.114133 6.190373 3.988370 2.087228 26 C 4.704354 8.721709 12.391806 6.453440 7.744183 27 C 4.966230 8.020052 10.981300 4.777284 6.647931 28 C 6.078596 9.989123 13.478923 7.367903 8.762617 29 C 6.285158 9.380328 12.188465 5.947640 7.806792 30 C 6.760332 10.287821 13.389299 7.153469 8.793004 31 C 8.185127 11.673835 14.635985 8.377111 10.031845 32 H 2.798066 2.367225 6.087577 3.310515 4.052876 33 H 3.247181 3.882279 7.411394 2.563247 2.075267 34 H 3.287750 2.290739 6.384076 3.356400 2.058564 35 H 4.398904 4.967611 6.937206 2.528889 5.178811 36 H 4.822860 3.933494 5.459601 3.119503 5.120609 37 H 3.893306 4.644339 7.088922 3.852117 5.911001 38 H 5.147886 4.565158 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839630 40 H 6.968559 2.577659 2.611099 5.841445 5.040092 41 H 8.343926 5.199874 2.600570 4.761987 5.375714 42 H 5.775814 3.076392 5.748171 4.832373 2.128835 43 H 2.450049 6.819391 11.102010 6.076144 6.608583 44 H 7.960984 6.115239 6.626650 4.581094 3.128377 45 H 4.437414 8.710375 12.648957 6.960796 8.004203 46 H 4.891120 7.384441 10.043436 3.838305 5.967072 47 H 6.783149 10.857417 14.481918 8.412185 9.682647 48 H 7.108837 9.847570 12.289215 6.102623 8.102248 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692859 12.806739 0.000000 10 C 3.188371 2.945577 4.382085 10.300609 0.000000 11 C 2.483038 4.439740 5.824267 10.023411 1.556622 12 C 3.563354 2.419066 3.596580 10.368406 1.549739 13 C 4.629670 3.311497 4.123604 11.727963 1.531760 14 C 3.005464 5.364708 6.864309 10.069060 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499269 4.148111 4.289130 12.852690 2.570415 17 C 5.439413 3.597751 4.422978 12.081557 2.544528 18 C 1.375641 5.978851 7.786800 6.859393 4.379810 19 C 6.830556 5.038997 4.737015 14.141384 3.860864 20 C 6.781784 4.584296 4.858224 13.431667 3.839633 21 C 6.057990 2.199269 1.323619 12.341996 3.506260 22 C 2.314644 6.420117 7.938149 7.768883 4.752058 23 C 7.359679 5.197158 4.985767 14.380966 4.327049 24 C 2.448461 6.701745 8.668237 5.391895 5.480411 25 C 6.427168 1.323615 1.353480 11.816383 4.038949 26 C 3.734123 7.904368 9.791094 4.832196 6.778502 27 C 2.826802 6.481430 8.616044 4.833160 5.522537 28 C 4.869353 8.763183 10.732003 3.509612 7.872061 29 C 4.210898 7.499257 9.667651 3.510463 6.815533 30 C 5.062683 8.584785 10.678243 2.592191 7.890979 31 C 6.457319 9.717819 11.828608 1.163398 9.206843 32 H 3.327859 4.926118 5.931275 10.929369 2.141607 33 H 2.988709 2.716211 4.209844 9.397894 2.164734 34 H 4.010818 3.298573 3.917844 11.028673 2.202754 35 H 2.762646 5.290666 7.049919 9.266134 2.817749 36 H 4.039089 5.459048 6.746858 11.019576 2.762498 37 H 3.254072 6.374641 7.829185 10.141285 3.496985 38 H 3.749035 1.948288 4.036741 9.602961 1.929582 39 H 5.196856 3.505229 4.760680 11.354457 2.707596 40 H 7.575113 5.862126 5.262869 14.999656 4.724600 41 H 7.517903 5.176185 5.465379 13.819743 4.711254 42 H 6.393842 3.227006 2.153619 12.953690 3.906301 43 H 3.358371 7.254964 8.677317 7.739143 5.765306 44 H 7.140349 2.102550 2.149266 12.004754 4.873283 45 H 4.093168 8.329411 10.067586 5.636276 7.080750 46 H 2.450285 5.710602 7.898956 5.654725 4.728218 47 H 5.836453 9.726262 11.636724 3.489861 8.858518 48 H 4.844867 7.624349 9.842500 3.491386 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400154 5.990749 5.397270 22 C 3.912928 4.498500 6.152173 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515808 6.979308 5.317810 3.577567 25 C 5.569849 3.465016 4.005097 6.469060 6.135270 26 C 6.153295 6.670679 8.285591 6.582117 4.722030 27 C 5.198002 5.745976 6.965660 5.365455 4.114058 28 C 7.343013 7.795164 9.378952 7.654603 5.969861 29 C 6.559489 7.017150 8.230601 6.631982 5.499620 30 C 7.520443 7.949044 9.357852 7.679191 6.297676 31 C 8.893681 9.271033 10.651390 8.982492 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862895 4.219210 3.069576 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049769 3.426916 5.645038 6.478227 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966311 2.862692 3.708378 6.236785 5.562463 43 H 4.949855 5.359201 7.150852 5.830840 3.498378 44 H 6.419632 4.447750 4.797355 7.182833 6.978976 45 H 6.339489 6.861259 8.568463 6.881856 4.849369 46 H 4.542863 5.128360 6.104226 4.615531 3.705918 47 H 8.284970 8.708887 10.371851 8.626565 6.868452 48 H 7.024473 7.442809 8.469455 6.967830 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750250 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432145 4.094498 6.831750 4.141335 4.714043 22 C 6.644806 7.241501 1.373309 8.007154 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707782 1.467784 9.228712 9.083716 25 C 4.595897 4.086200 7.275291 5.192034 4.733796 26 C 9.103092 9.074950 2.508354 10.470053 10.447739 27 C 8.047289 7.457063 2.478027 9.345299 8.832443 28 C 10.288507 10.054782 3.777564 11.645447 11.437860 29 C 9.363067 8.615404 3.758024 10.640935 9.976630 30 C 10.408471 9.852927 4.267242 11.726636 11.228109 31 C 11.747816 11.061666 5.696008 13.049153 12.424061 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603007 5.447138 5.719568 34 H 2.910736 4.164714 4.700109 4.191952 5.160257 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372659 2.980543 5.339608 4.158628 3.833323 37 H 4.559701 4.612158 4.325550 5.527746 5.568753 38 H 3.982589 2.870653 4.855548 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338924 4.593253 7.099263 3.973352 5.092383 43 H 7.563119 8.277382 2.219313 8.917087 9.545819 44 H 5.476803 4.611394 7.992614 5.951922 5.145311 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267109 6.483120 2.664670 8.519201 7.846960 47 H 11.230663 11.092506 4.655797 12.597285 12.474847 48 H 9.689696 8.684220 4.627762 10.909234 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711830 8.831851 0.000000 24 C 7.848512 2.536775 9.743062 0.000000 25 C 2.089060 7.647814 5.229292 7.992564 0.000000 26 C 8.946697 3.031409 11.056982 1.403410 9.163914 27 C 7.966061 3.767666 9.666355 1.403456 7.754488 28 C 9.991052 4.412899 12.145602 2.424965 9.996018 29 C 9.120084 4.950963 10.888659 2.425607 8.716516 30 C 10.072168 5.213360 12.072663 2.799705 9.795341 31 C 11.306170 6.618453 13.332005 4.228498 10.879417 32 H 4.796131 4.234465 4.852521 5.688891 5.923527 33 H 3.248883 3.772376 6.102532 4.616809 3.889311 34 H 2.646589 4.486129 5.144088 5.965874 4.132301 35 H 6.302703 4.869320 5.724857 4.861526 6.450922 36 H 5.962114 5.803428 4.326549 6.374322 6.414024 37 H 6.875392 4.699028 5.950024 5.372812 7.496382 38 H 3.673157 5.579495 5.078934 5.530392 3.132638 39 H 4.561117 7.205000 3.375561 7.307937 4.113683 40 H 4.628846 8.526020 2.163879 9.961498 5.923749 41 H 5.526693 9.388175 2.146381 9.745323 5.212952 42 H 1.080777 6.913455 4.802086 8.234471 3.148975 43 H 7.577629 1.081162 9.804317 2.946047 8.441354 44 H 3.134277 8.478480 5.777505 8.573184 1.081169 45 H 9.129532 2.740619 11.320887 2.164256 9.571438 46 H 7.305573 4.027155 8.744231 2.147713 6.984457 47 H 10.875701 5.078809 13.146370 3.409895 10.940099 48 H 9.419772 5.892396 11.023349 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721000 4.889265 6.811793 6.127505 6.989206 34 H 7.010724 6.408492 8.228719 7.720516 8.544554 35 H 6.183986 4.658796 7.121707 5.839209 6.976728 36 H 7.659745 6.338569 8.713617 7.572262 8.678381 37 H 6.511589 5.577209 7.608514 6.821573 7.746668 38 H 6.870213 5.151972 7.714888 6.226491 7.437785 39 H 8.702318 6.877807 9.572990 7.942247 9.238206 40 H 11.146308 10.185180 12.371093 11.508817 12.540438 41 H 11.132317 9.362302 12.046860 10.424753 11.728058 42 H 9.267898 8.513082 10.394507 9.725313 10.605142 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747145 8.184658 10.470867 9.027899 10.144018 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303218 3.305283 0.000000 34 H 9.906951 2.580050 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724170 0.000000 36 H 9.953338 2.502550 4.741062 4.523081 1.775829 37 H 9.052997 2.485091 4.904463 4.855809 1.774381 38 H 8.602003 4.033101 2.562089 3.473270 3.482402 39 H 10.377895 4.302693 4.507413 4.623822 3.485573 40 H 13.889915 4.520850 6.126349 4.664967 6.461755 41 H 12.858342 5.800981 6.571342 6.164232 5.526209 42 H 11.887157 4.723764 3.643597 2.545260 6.708983 43 H 6.627853 5.173382 4.588806 5.251776 5.931970 44 H 11.133516 6.856811 4.778917 5.183879 7.047006 45 H 4.583455 6.843946 5.938088 7.036793 6.643074 46 H 4.598775 5.559542 4.387245 5.894429 3.816350 47 H 2.672886 8.958308 7.709232 9.076286 8.137535 48 H 2.673324 8.039366 6.611529 8.245489 6.065119 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120405 4.662393 2.400289 0.000000 40 H 4.973871 6.189572 6.007236 4.954067 0.000000 41 H 4.497757 6.267656 4.736810 2.502193 4.302630 42 H 6.196079 7.014363 4.497941 5.229186 4.223831 43 H 6.849705 5.676359 6.556610 8.259965 9.370431 44 H 7.089796 8.242460 3.651741 4.471458 6.714670 45 H 7.968652 6.712044 7.407864 9.222108 11.204176 46 H 5.511432 4.978073 4.227709 5.849164 9.409809 47 H 9.698671 8.516831 8.751707 10.635855 13.286643 48 H 7.819813 7.242040 6.308689 7.905741 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431051 7.577741 0.000000 44 H 5.418929 4.165960 9.274574 0.000000 45 H 11.589059 9.329962 2.284365 10.237004 0.000000 46 H 8.332393 7.915490 4.775626 7.386211 4.298247 47 H 13.104334 11.234543 4.719091 11.424049 2.460389 48 H 10.350170 10.114536 6.331463 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216509360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673636210 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001053 -0.000001902 -0.000001288 2 9 0.000000656 -0.000000932 0.000000705 3 9 -0.000000669 0.000000905 0.000002135 4 8 -0.000000452 0.000000776 0.000000384 5 7 0.000000139 -0.000000520 0.000001726 6 7 0.000000313 -0.000000347 -0.000001132 7 7 0.000000416 0.000000590 0.000002636 8 7 0.000000733 0.000000222 0.000003756 9 7 -0.000000527 0.000000882 -0.000002756 10 6 -0.000000094 0.000000033 0.000000588 11 6 0.000000094 -0.000000096 -0.000000553 12 6 0.000000423 -0.000000525 0.000000937 13 6 -0.000000203 0.000000307 0.000000896 14 6 -0.000000362 0.000000445 -0.000001078 15 6 0.000000141 -0.000000252 -0.000000805 16 6 0.000000276 -0.000000256 0.000001189 17 6 -0.000000657 0.000001045 0.000001235 18 6 0.000000542 -0.000000785 -0.000001512 19 6 0.000000018 -0.000000022 0.000001473 20 6 -0.000000843 0.000001226 0.000001613 21 6 0.000000492 -0.000000863 0.000002502 22 6 0.000000889 -0.000001031 -0.000001637 23 6 -0.000000331 0.000000739 0.000001745 24 6 0.000000139 -0.000000432 -0.000001827 25 6 -0.000000738 -0.000000467 0.000002717 26 6 0.000000360 -0.000000770 -0.000002322 27 6 -0.000000336 0.000000362 -0.000001414 28 6 0.000000275 -0.000000513 -0.000002481 29 6 -0.000000559 0.000000730 -0.000001761 30 6 -0.000000203 0.000000286 -0.000002309 31 6 -0.000000556 0.000000544 -0.000002486 32 1 0.000000376 -0.000000601 -0.000000529 33 1 0.000000461 -0.000000658 0.000000753 34 1 0.000000748 -0.000001127 0.000000868 35 1 -0.000000644 0.000000925 -0.000001125 36 1 -0.000000535 0.000000762 -0.000000795 37 1 -0.000000255 0.000000306 -0.000001794 38 1 -0.000000424 0.000000717 0.000001085 39 1 -0.000000937 0.000001434 0.000001097 40 1 0.000000352 -0.000000450 0.000001605 41 1 -0.000001194 0.000001829 0.000001841 42 1 0.000000836 -0.000001208 0.000002571 43 1 0.000001207 -0.000001837 -0.000001868 44 1 -0.000000339 0.000000685 0.000003575 45 1 0.000000839 -0.000001361 -0.000002507 46 1 -0.000000500 0.000000736 -0.000001153 47 1 0.000000478 -0.000000812 -0.000002922 48 1 -0.000000897 0.000001283 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003756 RMS 0.000001218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000069 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= 1.94D-10 DEPred=-1.92D-11 R=-1.01D+01 Trust test=-1.01D+01 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.28010221D-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= 2.00982434D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 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-0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000176 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.621692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641760 2.626064 2 9 0 -3.561104 -1.002401 1.756601 3 9 0 -6.955656 -0.902762 -1.472358 4 8 0 -0.769955 0.268939 -1.209494 5 7 0 -2.130611 1.985612 0.760054 6 7 0 1.554261 -1.071639 0.258287 7 7 0 -1.849545 2.695012 -0.354494 8 7 0 -3.718467 3.485809 0.630252 9 7 0 8.607264 0.942472 -1.740259 10 6 0 -1.496285 -0.218686 -0.105507 11 6 0 -0.874466 -1.586280 0.302044 12 6 0 -1.374059 0.792763 1.062277 13 6 0 -2.971539 -0.418624 -0.465977 14 6 0 -0.802689 -2.538973 -0.892605 15 6 0 0.487234 -1.411448 0.912906 16 6 0 -3.933903 -0.794983 0.471500 17 6 0 -3.418639 -0.215444 -1.772591 18 6 0 2.653126 -0.967872 1.079331 19 6 0 -5.274815 -0.964051 0.165442 20 6 0 -4.753966 -0.374374 -2.131851 21 6 0 -3.251870 2.459119 1.323190 22 6 0 2.408396 -1.239990 2.402976 23 6 0 -5.662024 -0.746227 -1.150345 24 6 0 3.939742 -0.572674 0.493817 25 6 0 -2.830392 3.583197 -0.386482 26 6 0 5.137020 -0.648896 1.222016 27 6 0 3.977529 -0.103055 -0.828197 28 6 0 6.339015 -0.258834 0.653334 29 6 0 5.174320 0.288184 -1.408368 30 6 0 6.362758 0.213467 -0.667786 31 6 0 7.599852 0.615117 -1.259162 32 1 0 -1.534433 -2.011544 1.065255 33 1 0 -0.322348 1.061072 1.186842 34 1 0 -1.753680 0.384211 1.997439 35 1 0 -0.131603 -2.137478 -1.653278 36 1 0 -1.793624 -2.675197 -1.333732 37 1 0 -0.427018 -3.514981 -0.574556 38 1 0 -0.980845 1.219548 -1.284105 39 1 0 -2.686661 0.069156 -2.520301 40 1 0 -5.989027 -1.252761 0.927844 41 1 0 -5.091601 -0.214714 -3.150111 42 1 0 -3.676749 2.036328 2.222525 43 1 0 3.091389 -1.215995 3.240744 44 1 0 -2.896485 4.326353 -1.168964 45 1 0 5.135851 -1.027396 2.239254 46 1 0 3.050989 -0.047872 -1.389631 47 1 0 7.261731 -0.322038 1.221107 48 1 0 5.196951 0.653409 -2.430168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998521 3.459427 6.050408 2.945754 0.000000 6 N 2.562240 5.330731 8.685755 3.058351 4.814232 7 N 5.872972 4.588792 6.345547 2.789690 1.350727 8 N 7.093380 4.630060 5.844649 4.735677 2.188316 9 N 9.346143 12.809362 15.674219 9.416348 11.074370 10 C 3.816996 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594299 2.913394 6.360300 2.408376 1.444506 13 C 4.996794 2.372391 4.137678 2.423331 2.826776 14 C 3.952529 4.121674 6.393145 2.825926 4.996651 15 C 1.749683 4.155500 7.832296 2.984763 4.291444 16 C 5.232139 1.354063 3.594606 3.737410 3.326685 17 C 6.231274 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251123 9.942035 4.299524 5.631087 19 C 6.550692 2.338817 2.347631 4.868724 4.352022 20 C 7.391097 4.115507 2.358297 4.139678 4.562307 21 C 5.881801 3.502227 5.730215 4.167887 1.341102 22 C 1.712962 6.009091 10.139891 5.042690 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618528 11.076303 5.078467 6.592790 25 C 7.018106 5.114142 6.190376 3.988365 2.087227 26 C 4.704354 8.721704 12.391809 6.453450 7.744192 27 C 4.966228 8.020037 10.981303 4.777277 6.647890 28 C 6.078595 9.989116 13.478927 7.367912 8.762619 29 C 6.285156 9.380313 12.188468 5.947632 7.806749 30 C 6.760330 10.287810 13.389304 7.153470 8.792983 31 C 8.185125 11.673822 14.635991 8.377111 10.031819 32 H 2.798064 2.367219 6.087572 3.310515 4.052879 33 H 3.247200 3.882278 7.411394 2.563250 2.075267 34 H 3.287767 2.290737 6.384070 3.356400 2.058564 35 H 4.398898 4.967611 6.937216 2.528889 5.178810 36 H 4.822855 3.933496 5.459607 3.119498 5.120609 37 H 3.893294 4.644335 7.088924 3.852117 5.911001 38 H 5.147901 4.565160 6.343344 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330642 3.839626 40 H 6.968553 2.577659 2.611100 5.841446 5.040097 41 H 8.343929 5.199874 2.600570 4.761988 5.375712 42 H 5.775830 3.076415 5.748186 4.832377 2.128835 43 H 2.450050 6.819381 11.102007 6.076152 6.608584 44 H 7.961001 6.115248 6.626655 4.581089 3.128377 45 H 4.437414 8.710373 12.648958 6.960811 8.004231 46 H 4.891118 7.384421 10.043437 3.838286 5.967008 47 H 6.783149 10.857413 14.481923 8.412198 9.682660 48 H 7.108835 9.847551 12.289220 6.102608 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692830 12.806699 0.000000 10 C 3.188370 2.945576 4.382090 10.300603 0.000000 11 C 2.483039 4.439739 5.824273 10.023413 1.556622 12 C 3.563348 2.419066 3.596581 10.368386 1.549739 13 C 4.629671 3.311499 4.123617 11.727961 1.531760 14 C 3.005467 5.364706 6.864317 10.069072 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528675 16 C 5.499267 4.148117 4.289149 12.852684 2.570415 17 C 5.439418 3.597750 4.422989 12.081563 2.544528 18 C 1.375640 5.978848 7.786793 6.859392 4.379810 19 C 6.830554 5.039002 4.737037 14.141381 3.860864 20 C 6.781789 4.584298 4.858239 13.431675 3.839634 21 C 6.057984 2.199269 1.323619 12.341961 3.506265 22 C 2.314645 6.420120 7.938147 7.768881 4.752061 23 C 7.359680 5.197162 4.985786 14.380970 4.327050 24 C 2.448461 6.701734 8.668221 5.391895 5.480409 25 C 6.427161 1.323615 1.353480 11.816350 4.038948 26 C 3.734120 7.904379 9.791099 4.832196 6.778506 27 C 2.826806 6.481386 8.615995 4.833160 5.522526 28 C 4.869352 8.763187 10.732000 3.509613 7.872063 29 C 4.210901 7.499210 9.667597 3.510464 6.815522 30 C 5.062683 8.584763 10.678213 2.592191 7.890975 31 C 6.457319 9.717793 11.828571 1.163398 9.206838 32 H 3.327859 4.926119 5.931284 10.929371 2.141607 33 H 2.988701 2.716212 4.209841 9.397870 2.164734 34 H 4.010813 3.298573 3.917844 11.028654 2.202753 35 H 2.762649 5.290664 7.049926 9.266146 2.817750 36 H 4.039091 5.459045 6.746870 11.019587 2.762498 37 H 3.254077 6.374639 7.829193 10.141303 3.496985 38 H 3.749036 1.948284 4.036741 9.602952 1.929583 39 H 5.196863 3.505225 4.760686 11.354467 2.707596 40 H 7.575110 5.862133 5.262894 14.999651 4.724600 41 H 7.517910 5.176186 5.465392 13.819756 4.711254 42 H 6.393837 3.227006 2.153618 12.953655 3.906309 43 H 3.358371 7.254967 8.677313 7.739138 5.765308 44 H 7.140343 2.102550 2.149265 12.004719 4.873282 45 H 4.093162 8.329442 10.067614 5.636277 7.080759 46 H 2.450291 5.710531 7.898884 5.654725 4.728198 47 H 5.836450 9.726278 11.636733 3.489862 8.858524 48 H 4.844871 7.624282 9.842425 3.491386 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607819 4.888576 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857958 5.827528 20 C 4.737413 4.794626 2.440110 4.672666 6.149492 21 C 4.802088 2.524083 3.400163 5.990756 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979308 5.317814 3.577567 25 C 5.569848 3.465015 4.005098 6.469058 6.135270 26 C 6.153292 6.670686 8.285595 6.582109 4.722027 27 C 5.198005 5.745944 6.965654 5.365476 4.114060 28 C 7.343012 7.795165 9.378956 7.654599 5.969860 29 C 6.559492 7.017118 8.230595 6.632003 5.499621 30 C 7.520444 7.949028 9.357851 7.679200 6.297676 31 C 8.893682 9.271015 10.651389 8.982502 7.708059 32 H 1.094942 2.808891 2.635781 2.155654 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616070 34 H 2.744124 1.088832 2.862891 4.219211 3.069576 35 H 2.163088 4.183808 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783053 3.728841 39 H 3.740341 3.883478 2.130571 3.605701 4.904357 40 H 5.163486 5.049769 3.426916 5.645040 6.478222 41 H 5.619857 5.707831 3.426486 5.375246 7.004547 42 H 4.966320 2.862693 3.708390 6.236797 5.562465 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419630 4.447749 4.797356 7.182830 6.978975 45 H 6.339483 6.861281 8.568469 6.881836 4.849364 46 H 4.542869 5.128311 6.104215 4.615567 3.705922 47 H 8.284968 8.708897 10.371857 8.626555 6.868450 48 H 7.024478 7.442765 8.469447 6.967861 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750255 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432161 4.094504 6.831744 4.141350 4.714052 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707787 1.467783 9.228709 9.083722 25 C 4.595903 4.086197 7.275288 5.192040 4.733795 26 C 9.103091 9.074958 2.508353 10.470052 10.447746 27 C 8.047281 7.457065 2.478026 9.345293 8.832447 28 C 10.288506 10.054790 3.777563 11.645446 11.437868 29 C 9.363059 8.615407 3.758024 10.640930 9.976636 30 C 10.408466 9.852933 4.267242 11.726634 11.228116 31 C 11.747811 11.061672 5.696007 13.049150 12.424069 32 H 2.754999 3.850919 4.315681 3.987150 4.823609 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910732 4.164710 4.700105 4.191947 5.160252 35 H 4.557901 3.809601 4.073063 5.580082 4.970292 36 H 3.372663 2.980546 5.339609 4.158634 3.833328 37 H 4.559700 4.612161 4.325552 5.527746 5.568757 38 H 3.982591 2.870656 4.855552 5.030653 4.182787 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338943 4.593262 7.099256 3.973371 5.092394 43 H 7.563113 8.277385 2.219312 8.917081 9.545821 44 H 5.476809 4.611391 7.992611 5.951929 5.145310 45 H 9.243344 9.483326 2.740965 10.615398 10.832427 46 H 7.267097 6.483119 2.664670 8.519193 7.846962 47 H 11.230664 11.092516 4.655797 12.597286 12.474857 48 H 9.689685 8.684221 4.627762 10.909228 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848497 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229296 7.992553 0.000000 26 C 8.946702 3.031411 11.056985 1.403410 9.163926 27 C 7.966016 3.767662 9.666355 1.403456 7.754441 28 C 9.991049 4.412899 12.145605 2.424964 9.996022 29 C 9.120036 4.950959 10.888660 2.425607 8.716466 30 C 10.072141 5.213358 12.072666 2.799705 9.795317 31 C 11.306138 6.618451 13.332008 4.228497 10.879387 32 H 4.796139 4.234464 4.852516 5.688891 5.923527 33 H 3.248881 3.772378 6.102532 4.616798 3.889312 34 H 2.646589 4.486130 5.144082 5.965866 4.132300 35 H 6.302709 4.869319 5.724865 4.861530 6.450919 36 H 5.962124 5.803428 4.326554 6.374325 6.414021 37 H 6.875399 4.699027 5.950027 5.372819 7.496380 38 H 3.673157 5.579502 5.078937 5.530392 3.132633 39 H 4.561120 7.205007 3.375561 7.307946 4.113676 40 H 4.628863 8.526012 2.163879 9.961493 5.923758 41 H 5.526700 9.388179 2.146381 9.745331 5.212949 42 H 1.080777 6.913452 4.802101 8.234456 3.148975 43 H 7.577626 1.081162 9.804314 2.946044 8.441356 44 H 3.134276 8.478484 5.777509 8.573173 1.081169 45 H 9.129558 2.740623 11.320889 2.164255 9.571472 46 H 7.305508 4.027150 8.744230 2.147713 6.984384 47 H 10.875710 5.078811 13.146375 3.409895 10.940117 48 H 9.419706 5.892392 11.023350 3.410798 8.786270 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721008 4.889224 6.811794 6.127465 6.989187 34 H 7.010730 6.408463 8.228720 7.720487 8.544539 35 H 6.183978 4.658819 7.121703 5.839232 6.976737 36 H 7.659738 6.338588 8.713613 7.572281 8.678389 37 H 6.511577 5.577241 7.608509 6.821605 7.746682 38 H 6.870226 5.151951 7.714896 6.226470 7.437779 39 H 8.702329 6.877813 9.573002 7.942254 9.238216 40 H 11.146305 10.185172 12.371089 11.508810 12.540433 41 H 11.132326 9.362311 12.046871 10.424763 11.728069 42 H 9.267901 8.513039 10.394501 9.725267 10.605114 43 H 2.929415 4.310471 4.261211 5.311817 5.293565 44 H 9.747158 8.184610 10.470872 9.027846 10.143993 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303196 3.305284 0.000000 34 H 9.906933 2.580054 1.778741 0.000000 35 H 8.216295 3.061734 4.281750 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053013 2.485090 4.904462 4.855810 1.774381 38 H 8.601995 4.033102 2.562091 3.473269 3.482402 39 H 10.377905 4.302692 4.507414 4.623818 3.485583 40 H 13.889909 4.520845 6.126348 4.664962 6.461759 41 H 12.858355 5.800978 6.571343 6.164227 5.526220 42 H 11.887124 4.723776 3.643593 2.545261 6.708992 43 H 6.627848 5.173382 4.588807 5.251776 5.931970 44 H 11.133486 6.856811 4.778918 5.183878 7.047002 45 H 4.583455 6.843939 5.938115 7.036813 6.643053 46 H 4.598775 5.559548 4.387183 5.894386 3.816393 47 H 2.672886 8.958305 7.709243 9.076294 8.137524 48 H 2.673323 8.039371 6.611476 8.245450 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120406 4.662397 2.400291 0.000000 40 H 4.973877 6.189571 6.007238 4.954067 0.000000 41 H 4.497761 6.267661 4.736813 2.502194 4.302630 42 H 6.196095 7.014375 4.497942 5.229192 4.223853 43 H 6.849705 5.676359 6.556616 8.259971 9.370422 44 H 7.089792 8.242457 3.651735 4.471450 6.714679 45 H 7.968633 6.712014 7.407886 9.222120 11.204173 46 H 5.511465 4.978125 4.227668 5.849166 9.409800 47 H 9.698661 8.516816 8.751722 10.635868 13.286641 48 H 7.819842 7.242085 6.308655 7.905746 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431055 7.577735 0.000000 44 H 5.418926 4.165960 9.274577 0.000000 45 H 11.589067 9.329984 2.284377 10.237040 0.000000 46 H 8.332400 7.915430 4.775617 7.386135 4.298246 47 H 13.104346 11.234549 4.719094 11.424068 2.460390 48 H 10.350181 10.114473 6.331454 8.976907 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213373890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670501277 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 -0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 79. 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 3.44D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000832 -0.000000810 -0.000001021 2 9 0.000000660 -0.000000963 0.000000915 3 9 -0.000000493 0.000000921 0.000002168 4 8 -0.000000452 0.000000539 0.000000542 5 7 0.000000511 -0.000000259 0.000002278 6 7 -0.000000137 0.000000119 -0.000001161 7 7 -0.000000795 -0.000000440 0.000001639 8 7 -0.000000374 -0.000001131 0.000002806 9 7 -0.000000756 0.000000787 -0.000002660 10 6 0.000000006 0.000000099 0.000000387 11 6 0.000000120 -0.000000278 -0.000000526 12 6 0.000000462 -0.000000679 0.000001048 13 6 -0.000000150 0.000000280 0.000000919 14 6 -0.000000390 0.000000547 -0.000001119 15 6 0.000000592 -0.000001061 -0.000001144 16 6 0.000000116 -0.000000172 0.000000945 17 6 -0.000000639 0.000001024 0.000001210 18 6 0.000000230 -0.000000430 -0.000001529 19 6 0.000000083 -0.000000041 0.000001497 20 6 -0.000000770 0.000001283 0.000001608 21 6 0.000000758 -0.000000468 0.000002839 22 6 0.000000971 -0.000001997 -0.000001575 23 6 -0.000000508 0.000000689 0.000001799 24 6 0.000000235 -0.000000235 -0.000001746 25 6 0.000000864 0.000001346 0.000003814 26 6 0.000000575 -0.000000788 -0.000002258 27 6 -0.000000273 0.000000426 -0.000001669 28 6 0.000000222 -0.000000433 -0.000002571 29 6 -0.000000475 0.000000663 -0.000001797 30 6 -0.000000274 0.000000253 -0.000002229 31 6 -0.000000356 0.000000620 -0.000002546 32 1 0.000000407 -0.000000564 -0.000000510 33 1 0.000000498 -0.000000692 0.000000743 34 1 0.000000795 -0.000001093 0.000000930 35 1 -0.000000653 0.000000909 -0.000001128 36 1 -0.000000529 0.000000755 -0.000000803 37 1 -0.000000260 0.000000319 -0.000001785 38 1 -0.000000489 0.000000754 0.000001081 39 1 -0.000000951 0.000001451 0.000001071 40 1 0.000000342 -0.000000447 0.000001590 41 1 -0.000001184 0.000001834 0.000001824 42 1 0.000000937 -0.000001195 0.000002545 43 1 0.000001243 -0.000001950 -0.000001808 44 1 -0.000000417 0.000000681 0.000003525 45 1 0.000000849 -0.000001345 -0.000002491 46 1 -0.000000533 0.000000709 -0.000001169 47 1 0.000000460 -0.000000804 -0.000002893 48 1 -0.000000910 0.000001265 -0.000001587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003814 RMS 0.000001229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000732 RMS 0.000000101 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= -2.04D-10 DEPred=-2.62D-11 R= 7.77D+00 Trust test= 7.77D+00 RLast= 9.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.08315127D-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= 2.00982434D-03 Quartic linear search produced a step of -0.05486. Iteration 1 RMS(Cart)= 0.00005413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 -0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 -0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.937273D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758224 -1.641732 2.626077 2 9 0 -3.561101 -1.002397 1.756607 3 9 0 -6.955662 -0.902766 -1.472343 4 8 0 -0.769956 0.268910 -1.209507 5 7 0 -2.130601 1.985611 0.760024 6 7 0 1.554256 -1.071643 0.258292 7 7 0 -1.849535 2.694995 -0.354534 8 7 0 -3.718438 3.485828 0.630219 9 7 0 8.607254 0.942504 -1.740245 10 6 0 -1.496285 -0.218700 -0.105513 11 6 0 -0.874468 -1.586290 0.302054 12 6 0 -1.374055 0.792762 1.062260 13 6 0 -2.971540 -0.418636 -0.465977 14 6 0 -0.802693 -2.538998 -0.892583 15 6 0 0.487232 -1.411451 0.912915 16 6 0 -3.933902 -0.794986 0.471505 17 6 0 -3.418643 -0.215463 -1.772591 18 6 0 2.653121 -0.967867 1.079335 19 6 0 -5.274817 -0.964050 0.165453 20 6 0 -4.753972 -0.374390 -2.131845 21 6 0 -3.251847 2.459140 1.323166 22 6 0 2.408393 -1.239975 2.402982 23 6 0 -5.662028 -0.746233 -1.150334 24 6 0 3.939736 -0.572667 0.493820 25 6 0 -2.830364 3.583201 -0.386516 26 6 0 5.137029 -0.648986 1.221986 27 6 0 3.977507 -0.102950 -0.828159 28 6 0 6.339022 -0.258916 0.653307 29 6 0 5.174297 0.288295 -1.408328 30 6 0 6.362750 0.213486 -0.667777 31 6 0 7.599843 0.615143 -1.259151 32 1 0 -1.534436 -2.011544 1.065271 33 1 0 -0.322343 1.061066 1.186826 34 1 0 -1.753681 0.384220 1.997425 35 1 0 -0.131605 -2.137513 -1.653261 36 1 0 -1.793628 -2.675224 -1.333710 37 1 0 -0.427025 -3.515003 -0.574523 38 1 0 -0.980840 1.219520 -1.284127 39 1 0 -2.686667 0.069130 -2.520305 40 1 0 -5.989026 -1.252753 0.927859 41 1 0 -5.091609 -0.214735 -3.150105 42 1 0 -3.676726 2.036362 2.222507 43 1 0 3.091387 -1.215963 3.240750 44 1 0 -2.896453 4.326349 -1.169005 45 1 0 5.135870 -1.027571 2.239192 46 1 0 3.050957 -0.047698 -1.389569 47 1 0 7.261750 -0.322194 1.221054 48 1 0 5.196917 0.653596 -2.430101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452111 0.000000 3 F 8.766250 4.686053 0.000000 4 O 4.549460 4.266678 6.301180 0.000000 5 N 4.998507 3.459436 6.050405 2.945754 0.000000 6 N 2.562240 5.330725 8.685754 3.058346 4.814219 7 N 5.872959 4.588799 6.345542 2.789688 1.350727 8 N 7.093364 4.630082 5.844668 4.735683 2.188316 9 N 9.346140 12.809351 15.674219 9.416341 11.074337 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110410 6.371547 2.395310 3.813933 12 C 3.594286 2.913397 6.360296 2.408377 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826776 14 C 3.952532 4.121670 6.393153 2.825926 4.996652 15 C 1.749683 4.155495 7.832297 2.984762 4.291439 16 C 5.232132 1.354063 3.594606 3.737410 3.326688 17 C 6.231271 3.618674 3.615665 2.750859 3.594151 18 C 2.537152 6.251116 9.942033 4.299520 5.631073 19 C 6.550687 2.338817 2.347631 4.868724 4.352024 20 C 7.391094 4.115507 2.358297 4.139677 4.562301 21 C 5.881786 3.502249 5.730229 4.167892 1.341101 22 C 1.712962 6.009085 10.139890 5.042689 5.805702 23 C 7.502188 3.595806 1.342267 4.996637 4.856276 24 C 3.976360 7.618520 11.076302 5.078462 6.592772 25 C 7.018091 5.114162 6.190395 3.988373 2.087227 26 C 4.704354 8.721707 12.391811 6.453461 7.744220 27 C 4.966224 8.020014 10.981296 4.777250 6.647811 28 C 6.078594 9.989117 13.478930 7.367920 8.762636 29 C 6.285152 9.380292 12.188463 5.947609 7.806675 30 C 6.760327 10.287800 13.389303 7.153463 8.792954 31 C 8.185122 11.673812 14.635990 8.377104 10.031788 32 H 2.798064 2.367213 6.087575 3.310515 4.052879 33 H 3.247182 3.882278 7.411392 2.563255 2.075268 34 H 3.287758 2.290735 6.384060 3.356401 2.058563 35 H 4.398900 4.967608 6.937225 2.528889 5.178811 36 H 4.822858 3.933493 5.459617 3.119496 5.120611 37 H 3.893302 4.644329 7.088932 3.852117 5.911002 38 H 5.147892 4.565164 6.343344 0.976575 2.467265 39 H 6.424917 4.494973 4.501902 2.330640 3.839618 40 H 6.968546 2.577659 2.611100 5.841445 5.040101 41 H 8.343928 5.199874 2.600570 4.761987 5.375705 42 H 5.775814 3.076441 5.748201 4.832383 2.128835 43 H 2.450052 6.819375 11.102005 6.076150 6.608572 44 H 7.960987 6.115268 6.626676 4.581097 3.128377 45 H 4.437416 8.710385 12.648961 6.960831 8.004298 46 H 4.891113 7.384388 10.043427 3.838234 5.966878 47 H 6.783150 10.857421 14.481928 8.412213 9.682704 48 H 7.108830 9.847523 12.289212 6.102574 8.102078 6 7 8 9 10 6 N 0.000000 7 N 5.113601 0.000000 8 N 6.979267 2.255649 0.000000 9 N 7.602349 10.692795 12.806650 0.000000 10 C 3.188365 2.945575 4.382098 10.300595 0.000000 11 C 2.483039 4.439737 5.824280 10.023415 1.556622 12 C 3.563338 2.419066 3.596581 10.368365 1.549738 13 C 4.629667 3.311497 4.123632 11.727956 1.531760 14 C 3.005471 5.364704 6.864329 10.069086 2.546435 15 C 1.297128 4.891810 6.461494 8.860876 2.528673 16 C 5.499262 4.148119 4.289170 12.852677 2.570415 17 C 5.439417 3.597742 4.423000 12.081562 2.544528 18 C 1.375640 5.978834 7.786775 6.859391 4.379805 19 C 6.830551 5.039003 4.737060 14.141376 3.860864 20 C 6.781789 4.584290 4.858252 13.431676 3.839633 21 C 6.057972 2.199269 1.323620 12.341919 3.506273 22 C 2.314645 6.420112 7.938133 7.768876 4.752059 23 C 7.359679 5.197158 4.985805 14.380968 4.327049 24 C 2.448461 6.701715 8.668195 5.391894 5.480403 25 C 6.427149 1.323615 1.353479 11.816301 4.038957 26 C 3.734113 7.904410 9.791127 4.832196 6.778514 27 C 2.826815 6.481299 8.615902 4.833160 5.522501 28 C 4.869347 8.763207 10.732014 3.509613 7.872069 29 C 4.210908 7.499127 9.667504 3.510463 6.815500 30 C 5.062684 8.584733 10.678172 2.592191 7.890967 31 C 6.457321 9.717760 11.828526 1.163398 9.206830 32 H 3.327859 4.926118 5.931292 10.929373 2.141607 33 H 2.988687 2.716216 4.209838 9.397846 2.164735 34 H 4.010807 3.298573 3.917842 11.028638 2.202751 35 H 2.762651 5.290663 7.049937 9.266160 2.817751 36 H 4.039093 5.459044 6.746886 11.019600 2.762498 37 H 3.254085 6.374638 7.829204 10.141326 3.496985 38 H 3.749026 1.948281 4.036745 9.602934 1.929583 39 H 5.196864 3.505213 4.760691 11.354467 2.707596 40 H 7.575106 5.862135 5.262918 14.999644 4.724600 41 H 7.517911 5.176175 5.465401 13.819760 4.711254 42 H 6.393827 3.227006 2.153618 12.953614 3.906316 43 H 3.358371 7.254955 8.677293 7.739127 5.765305 44 H 7.140330 2.102550 2.149265 12.004666 4.873290 45 H 4.093148 8.329514 10.067687 5.636278 7.080776 46 H 2.450310 5.710384 7.898738 5.654725 4.728156 47 H 5.836443 9.726326 11.636780 3.489862 8.858537 48 H 4.844882 7.624157 9.842288 3.491385 7.138877 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520119 2.520904 0.000000 14 C 1.529693 3.904931 3.062976 0.000000 15 C 1.502646 2.888813 3.853586 2.488994 0.000000 16 C 3.164651 3.069650 1.395225 3.834943 4.485677 17 C 3.557548 3.637752 1.395858 3.607828 4.888577 18 C 3.664765 4.395253 5.858879 4.277799 2.217102 19 C 4.446224 4.371109 2.449747 4.857961 5.827527 20 C 4.737417 4.794622 2.440110 4.672676 6.149494 21 C 4.802094 2.524083 3.400177 5.990766 5.397267 22 C 3.912928 4.498496 6.152171 4.781138 2.437328 23 C 5.073052 5.064661 2.795422 5.185901 6.520192 24 C 4.923491 5.515785 6.979304 5.317819 3.577567 25 C 5.569856 3.465017 4.005115 6.469070 6.135267 26 C 6.153284 6.670709 8.285600 6.582085 4.722022 27 C 5.198014 5.745885 6.965637 5.365519 4.114065 28 C 7.343006 7.795179 9.378959 7.654583 5.969856 29 C 6.559500 7.017065 8.230580 6.632043 5.499626 30 C 7.520445 7.949008 9.357846 7.679211 6.297676 31 C 8.893684 9.270994 10.651383 8.982516 7.708060 32 H 1.094942 2.808889 2.635782 2.155655 2.114347 33 H 2.845375 1.092520 3.455362 4.185109 2.616062 34 H 2.744123 1.088832 2.862885 4.219210 3.069575 35 H 2.163088 4.183808 3.525538 1.090954 2.737769 36 H 2.169414 4.235994 2.689354 1.093208 3.441913 37 H 2.165301 4.704547 4.009218 1.093104 2.733729 38 H 3.224881 2.417079 2.704775 3.783054 3.728838 39 H 3.740346 3.883474 2.130570 3.605713 4.904360 40 H 5.163485 5.049768 3.426915 5.645041 6.478219 41 H 5.619862 5.707827 3.426486 5.375258 7.004550 42 H 4.966327 2.862694 3.708403 6.236808 5.562463 43 H 4.949856 5.359194 7.150849 5.830842 3.498379 44 H 6.419638 4.447751 4.797372 7.182843 6.978973 45 H 6.339466 6.861333 8.568480 6.881784 4.849351 46 H 4.542887 5.128213 6.104187 4.615646 3.705933 47 H 8.284959 8.708930 10.371866 8.626524 6.868444 48 H 7.024492 7.442689 8.469425 6.967922 6.133621 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617267 6.750254 0.000000 19 C 1.385750 2.785996 7.980438 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432180 4.094512 6.831727 4.141369 4.714061 22 C 6.644797 7.241505 1.373309 8.007146 8.521348 23 C 2.370476 2.387822 8.611751 1.388766 1.387875 24 C 7.876808 7.707786 1.467783 9.228704 9.083721 25 C 4.595923 4.086211 7.275270 5.192062 4.733811 26 C 9.103094 9.074963 2.508352 10.470055 10.447750 27 C 8.047263 7.457054 2.478026 9.345280 8.832440 28 C 10.288508 10.054795 3.777562 11.645448 11.437872 29 C 9.363043 8.615398 3.758023 10.640918 9.976630 30 C 10.408459 9.852932 4.267241 11.726629 11.228116 31 C 11.747804 11.061671 5.696007 13.049146 12.424070 32 H 2.754998 3.850923 4.315680 3.987150 4.823613 33 H 4.123102 4.469312 3.602987 5.447136 5.719567 34 H 2.910725 4.164702 4.700100 4.191939 5.160243 35 H 4.557903 3.809611 4.073064 5.580086 4.970304 36 H 3.372665 2.980556 5.339610 4.158639 3.833339 37 H 4.559699 4.612170 4.325558 5.527749 5.568767 38 H 3.982593 2.870654 4.855542 5.030655 4.182786 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648169 1.083839 3.414480 41 H 3.846172 2.167109 8.856423 3.404109 1.084593 42 H 3.338964 4.593271 7.099240 3.973392 5.092403 43 H 7.563109 8.277384 2.219311 8.917077 9.545820 44 H 5.476828 4.611405 7.992593 5.951951 5.145327 45 H 9.243353 9.483334 2.740962 10.615405 10.832432 46 H 7.267069 6.483100 2.664671 8.519173 7.846949 47 H 11.230672 11.092524 4.655796 12.597292 12.474864 48 H 9.689663 8.684208 4.627762 10.909211 10.008291 21 22 23 24 25 21 C 0.000000 22 C 6.847465 0.000000 23 C 4.711856 8.831847 0.000000 24 C 7.848474 2.536772 9.743061 0.000000 25 C 2.089060 7.647804 5.229315 7.992527 0.000000 26 C 8.946727 3.031415 11.056988 1.403410 9.163953 27 C 7.965932 3.767655 9.666346 1.403456 7.754345 28 C 9.991062 4.412900 12.145608 2.424964 9.996036 29 C 9.119953 4.950952 10.888653 2.425606 8.716370 30 C 10.072105 5.213354 12.072663 2.799704 9.795276 31 C 11.306099 6.618447 13.332007 4.228496 10.879342 32 H 4.796147 4.234464 4.852518 5.688891 5.923536 33 H 3.248876 3.772366 6.102531 4.616780 3.889310 34 H 2.646587 4.486128 5.144073 5.965858 4.132299 35 H 6.302718 4.869319 5.724873 4.861534 6.450931 36 H 5.962138 5.803429 4.326563 6.374330 6.414037 37 H 6.875408 4.699031 5.950033 5.372830 7.496391 38 H 3.673160 5.579497 5.078937 5.530380 3.132639 39 H 4.561123 7.205008 3.375561 7.307945 4.113684 40 H 4.628884 8.526007 2.163880 9.961487 5.923780 41 H 5.526706 9.388180 2.146381 9.745332 5.212961 42 H 1.080777 6.913439 4.802116 8.234434 3.148975 43 H 7.577607 1.081162 9.804312 2.946040 8.441337 44 H 3.134277 8.478470 5.777529 8.573146 1.081169 45 H 9.129625 2.740633 11.320893 2.164255 9.571543 46 H 7.305376 4.027141 8.744215 2.147714 6.984231 47 H 10.875752 5.078814 13.146381 3.409895 10.940163 48 H 9.419587 5.892383 11.023339 3.410797 8.786129 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810988 6.132644 8.076680 7.510995 8.385687 33 H 5.721036 4.889152 6.811812 6.127402 6.989164 34 H 7.010756 6.408415 8.228738 7.720443 8.544525 35 H 6.183951 4.658867 7.121685 5.839275 6.976748 36 H 7.659715 6.338626 8.713598 7.572318 8.678400 37 H 6.511543 5.577306 7.608487 6.821666 7.746701 38 H 6.870243 5.151897 7.714908 6.226422 7.437762 39 H 8.702335 6.877804 9.573008 7.942247 9.238216 40 H 11.146306 10.185158 12.371090 11.508796 12.540426 41 H 11.132330 9.362307 12.046876 10.424762 11.728072 42 H 9.267924 8.512962 10.394513 9.725190 10.605079 43 H 2.929424 4.310456 4.261213 5.311802 5.293555 44 H 9.747186 8.184510 10.470888 9.027745 10.143950 45 H 1.085374 3.406666 2.133879 3.877807 3.390565 46 H 3.396095 1.084772 3.876768 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877892 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784552 0.000000 33 H 8.303173 3.305280 0.000000 34 H 9.906918 2.580051 1.778741 0.000000 35 H 8.216308 3.061734 4.281750 4.724170 0.000000 36 H 9.953360 2.502551 4.741060 4.523081 1.775829 37 H 9.053035 2.485090 4.904459 4.855809 1.774381 38 H 8.601978 4.033102 2.562095 3.473268 3.482403 39 H 10.377905 4.302696 4.507414 4.623811 3.485596 40 H 13.889903 4.520843 6.126346 4.664954 6.461762 41 H 12.858358 5.800983 6.571342 6.164217 5.526234 42 H 11.887086 4.723786 3.643587 2.545258 6.709002 43 H 6.627838 5.173383 4.588793 5.251774 5.931970 44 H 11.133437 6.856819 4.778918 5.183878 7.047014 45 H 4.583457 6.843922 5.938179 7.036868 6.643000 46 H 4.598775 5.559564 4.387063 5.894305 3.816485 47 H 2.672886 8.958295 7.709283 9.076331 8.137491 48 H 2.673323 8.039384 6.611386 8.245384 6.065222 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819332 0.000000 39 H 3.120417 4.662409 2.400287 0.000000 40 H 4.973880 6.189570 6.007240 4.954067 0.000000 41 H 4.497775 6.267674 4.736811 2.502194 4.302630 42 H 6.196111 7.014385 4.497946 5.229196 4.223876 43 H 6.849708 5.676365 6.556609 8.259971 9.370417 44 H 7.089808 8.242469 3.651742 4.471458 6.714702 45 H 7.968584 6.711938 7.407924 9.222128 11.204178 46 H 5.511535 4.978239 4.227570 5.849149 9.409778 47 H 9.698631 8.516771 8.751749 10.635878 13.286646 48 H 7.819900 7.242176 6.308582 7.905734 11.833655 41 42 43 44 45 41 H 0.000000 42 H 5.994522 0.000000 43 H 10.431055 7.577717 0.000000 44 H 5.418940 4.165960 9.274556 0.000000 45 H 11.589070 9.330049 2.284408 10.237113 0.000000 46 H 8.332393 7.915310 4.775598 7.385975 4.298246 47 H 13.104353 11.234588 4.719102 11.424116 2.460393 48 H 10.350177 10.114364 6.331434 8.976755 4.963099 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off 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 0.0628940 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219668195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676795572 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000004 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2324 2092. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3425 3154. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 5 cycles NFock= 5 Conv=0.17D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000002104 -0.000001318 2 9 0.000000671 -0.000000957 0.000000862 3 9 -0.000000393 0.000000926 0.000002210 4 8 -0.000000406 0.000000768 0.000000648 5 7 0.000000795 -0.000000400 0.000001955 6 7 0.000000194 -0.000000369 -0.000001255 7 7 0.000000201 0.000000827 0.000002816 8 7 0.000000789 0.000000275 0.000003931 9 7 -0.000000479 0.000000885 -0.000002793 10 6 0.000000024 0.000000103 0.000000299 11 6 0.000000025 -0.000000202 -0.000000450 12 6 0.000000120 -0.000000588 0.000001053 13 6 -0.000000139 0.000000244 0.000000968 14 6 -0.000000339 0.000000596 -0.000001079 15 6 0.000000125 -0.000000075 -0.000000808 16 6 0.000000018 -0.000000216 0.000000960 17 6 -0.000000707 0.000000988 0.000001137 18 6 0.000000511 -0.000000845 -0.000001540 19 6 0.000000233 -0.000000036 0.000001613 20 6 -0.000000773 0.000001278 0.000001643 21 6 -0.000000015 -0.000000980 0.000002296 22 6 0.000000861 -0.000000993 -0.000001611 23 6 -0.000000702 0.000000694 0.000001610 24 6 0.000000135 -0.000000463 -0.000001808 25 6 -0.000000649 -0.000000540 0.000002304 26 6 0.000000422 -0.000000597 -0.000002169 27 6 -0.000000230 0.000000177 -0.000001668 28 6 0.000000395 -0.000000484 -0.000002602 29 6 -0.000000531 0.000000754 -0.000001746 30 6 -0.000000190 0.000000278 -0.000002300 31 6 -0.000000750 0.000000484 -0.000002330 32 1 0.000000434 -0.000000646 -0.000000588 33 1 0.000000425 -0.000000650 0.000000642 34 1 0.000000906 -0.000001078 0.000000963 35 1 -0.000000638 0.000000923 -0.000001160 36 1 -0.000000542 0.000000783 -0.000000769 37 1 -0.000000262 0.000000324 -0.000001765 38 1 -0.000000473 0.000000622 0.000001047 39 1 -0.000000971 0.000001420 0.000001064 40 1 0.000000297 -0.000000443 0.000001562 41 1 -0.000001189 0.000001826 0.000001839 42 1 0.000000935 -0.000001237 0.000002633 43 1 0.000001179 -0.000001880 -0.000001791 44 1 -0.000000339 0.000000700 0.000003592 45 1 0.000000850 -0.000001292 -0.000002507 46 1 -0.000000529 0.000000741 -0.000001115 47 1 0.000000438 -0.000000810 -0.000002928 48 1 -0.000000907 0.000001268 -0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003931 RMS 0.000001224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000566 RMS 0.000000098 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= 6.32D-11 DEPred=-3.94D-11 R=-1.61D+00 Trust test=-1.61D+00 RLast= 2.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-2.76265221D-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= 2.00982440D-03 Quartic linear search produced a step of -0.86026. Iteration 1 RMS(Cart)= 0.00007973 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 -0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 0.00000 -0.00000 0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 -0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95497 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 -0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 0.00000 2.17824 A39 2.08187 -0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 -0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 -0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 0.00000 2.08226 A65 2.07599 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 -0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 -0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 -0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 -0.00000 0.00000 2.08928 A79 2.10244 -0.00000 -0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 -0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 -0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00001 -0.00001 -0.00000 0.00518 D2 -3.12497 0.00000 0.00000 -0.00000 -0.00000 -3.12498 D3 -0.00447 -0.00000 -0.00001 0.00001 0.00000 -0.00446 D4 3.12581 -0.00000 0.00000 0.00001 0.00001 3.12582 D5 -2.85075 -0.00000 -0.00000 -0.00000 -0.00001 -2.85075 D6 -0.76638 0.00000 -0.00000 -0.00000 -0.00001 -0.76638 D7 1.34439 0.00000 -0.00000 -0.00000 -0.00001 1.34438 D8 3.00524 -0.00000 -0.00002 0.00000 -0.00001 3.00523 D9 0.01371 -0.00000 -0.00001 0.00001 0.00001 0.01371 D10 -1.01323 0.00000 -0.00000 -0.00000 -0.00001 -1.01324 D11 1.06571 -0.00000 -0.00001 -0.00000 -0.00001 1.06570 D12 3.13424 -0.00000 -0.00001 -0.00000 -0.00001 3.13423 D13 1.94367 -0.00000 -0.00002 -0.00002 -0.00003 1.94364 D14 -2.26056 -0.00000 -0.00002 -0.00002 -0.00003 -2.26060 D15 -0.19204 -0.00000 -0.00002 -0.00002 -0.00003 -0.19208 D16 -0.02102 -0.00000 -0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99271 -0.00000 0.00001 0.00001 0.00002 -2.99269 D19 0.15678 0.00000 0.00001 0.00001 0.00002 0.15680 D20 -0.00431 -0.00000 -0.00001 0.00001 0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 -0.00000 -0.00001 -0.00001 -3.12733 D24 -0.00237 0.00000 0.00001 -0.00002 -0.00001 -0.00238 D25 3.13203 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01806 0.00000 0.00001 -0.00001 0.00000 0.01806 D27 -3.13184 0.00000 0.00000 -0.00001 -0.00000 -3.13185 D28 -0.00968 -0.00000 -0.00002 0.00002 0.00000 -0.00968 D29 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 -0.00000 -0.00000 -0.00000 -0.00001 -0.93115 D31 1.22560 -0.00000 -0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 0.00000 -0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00152 0.00000 -0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84477 -0.00000 -0.00000 -0.00000 -0.00001 -0.84478 D35 1.20540 0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 -0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 -0.00000 -0.00000 -0.00001 -0.00001 -2.95222 D38 -0.90204 0.00000 -0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 -0.00000 0.00000 0.00000 0.00001 1.23886 D40 -0.84211 0.00000 0.00000 0.00001 0.00001 -0.84210 D41 -2.95201 0.00000 0.00001 0.00001 0.00001 -2.95200 D42 -2.98731 -0.00000 0.00000 0.00000 0.00001 -2.98730 D43 1.21491 0.00000 0.00000 0.00000 0.00001 1.21492 D44 -0.89500 0.00000 0.00000 0.00000 0.00001 -0.89499 D45 -0.88421 -0.00000 0.00000 0.00000 0.00001 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00001 0.00001 -2.96516 D47 1.20810 0.00000 0.00000 0.00001 0.00001 1.20812 D48 -3.05335 0.00000 0.00000 0.00000 0.00001 -3.05334 D49 0.07810 0.00000 0.00001 0.00000 0.00001 0.07810 D50 1.15973 0.00000 0.00000 0.00000 0.00001 1.15974 D51 -1.99201 0.00000 0.00001 0.00000 0.00001 -1.99200 D52 -0.95168 -0.00000 0.00000 0.00000 0.00001 -0.95167 D53 2.17977 -0.00000 0.00000 0.00000 0.00001 2.17978 D54 1.11599 0.00000 -0.00000 -0.00000 -0.00000 1.11598 D55 -0.98224 0.00000 -0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 0.00000 -0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05219 -0.00000 -0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 -0.00000 -0.00000 -0.00000 3.13276 D59 1.03982 -0.00000 -0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 -0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 -0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 0.00000 -0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 0.00000 0.00001 -0.00002 -0.00001 1.88128 D64 -1.24754 -0.00000 -0.00001 -0.00001 -0.00001 -1.24755 D65 -2.23666 0.00000 0.00001 -0.00002 -0.00001 -2.23668 D66 0.91769 -0.00000 -0.00001 -0.00001 -0.00001 0.91768 D67 -0.15295 0.00000 0.00000 -0.00002 -0.00001 -0.15296 D68 3.00140 -0.00000 -0.00001 -0.00001 -0.00001 3.00139 D69 -0.00614 0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 -0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 -0.00000 -0.00000 0.00000 0.00000 -0.00456 D73 -3.12955 -0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D74 0.01876 0.00000 -0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 -0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 -0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D80 -3.13611 0.00000 0.00000 -0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 -0.00000 -0.00000 -0.00000 0.00091 D82 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00001 -0.00001 -0.00000 0.00315 D86 -3.12593 0.00000 -0.00001 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00001 -0.00000 0.00001 3.13002 D88 0.00093 -0.00000 -0.00000 0.00000 -0.00000 0.00093 D89 -2.96444 -0.00000 -0.00008 -0.00005 -0.00013 -2.96456 D90 0.17941 -0.00000 -0.00008 -0.00005 -0.00013 0.17929 D91 0.19243 -0.00000 -0.00008 -0.00005 -0.00014 0.19230 D92 -2.94690 -0.00000 -0.00008 -0.00005 -0.00014 -2.94704 D93 -3.14097 -0.00000 -0.00000 0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 -0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 -0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 -0.00000 -0.00000 0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 -0.00000 0.00000 0.00000 3.13927 D101 -3.13114 -0.00000 -0.00000 -0.00000 -0.00001 -3.13115 D102 0.02352 -0.00000 -0.00001 -0.00001 -0.00001 0.02351 D103 0.00820 -0.00000 -0.00001 -0.00000 -0.00001 0.00819 D104 -3.12032 -0.00000 -0.00001 -0.00000 -0.00001 -3.12034 D105 3.13283 -0.00000 0.00000 0.00000 0.00001 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00001 -0.00521 D107 -0.00656 -0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13857 0.00000 0.00000 0.00000 0.00001 3.13858 D109 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12439 0.00000 0.00001 0.00000 0.00001 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00001 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13832 0.00000 -0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 -0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 -0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14011 -0.00000 -0.00000 0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00001 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14085 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000523 0.000006 NO RMS Displacement 0.000080 0.000004 NO Predicted change in Energy=-3.479214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641734 2.626068 2 9 0 -3.561112 -1.002405 1.756595 3 9 0 -6.955647 -0.902761 -1.472382 4 8 0 -0.769952 0.268953 -1.209481 5 7 0 -2.130622 1.985609 0.760074 6 7 0 1.554262 -1.071632 0.258287 7 7 0 -1.849558 2.695018 -0.354468 8 7 0 -3.718496 3.485788 0.630268 9 7 0 8.607272 0.942436 -1.740278 10 6 0 -1.496285 -0.218680 -0.105501 11 6 0 -0.874463 -1.586275 0.302045 12 6 0 -1.374065 0.792762 1.062291 13 6 0 -2.971537 -0.418619 -0.465979 14 6 0 -0.802685 -2.538962 -0.892609 15 6 0 0.487236 -1.411441 0.912907 16 6 0 -3.933904 -0.794983 0.471492 17 6 0 -3.418630 -0.215435 -1.772594 18 6 0 2.653128 -0.967864 1.079331 19 6 0 -5.274815 -0.964052 0.165427 20 6 0 -4.753955 -0.374365 -2.131861 21 6 0 -3.251892 2.459100 1.323204 22 6 0 2.408398 -1.239983 2.402976 23 6 0 -5.662017 -0.746224 -1.150361 24 6 0 3.939744 -0.572672 0.493814 25 6 0 -2.830406 3.583202 -0.386449 26 6 0 5.137018 -0.648857 1.222025 27 6 0 3.977538 -0.103098 -0.828216 28 6 0 6.339013 -0.258804 0.653339 29 6 0 5.174330 0.288131 -1.408392 30 6 0 6.362763 0.213450 -0.667798 31 6 0 7.599858 0.615090 -1.259177 32 1 0 -1.534429 -2.011543 1.065254 33 1 0 -0.322356 1.061075 1.186858 34 1 0 -1.753685 0.384202 1.997450 35 1 0 -0.131600 -2.137462 -1.653281 36 1 0 -1.793620 -2.675188 -1.333735 37 1 0 -0.427010 -3.514971 -0.574565 38 1 0 -0.980845 1.219562 -1.284089 39 1 0 -2.686650 0.069170 -2.520299 40 1 0 -5.989030 -1.252766 0.927824 41 1 0 -5.091585 -0.214701 -3.150122 42 1 0 -3.676775 2.036295 2.222531 43 1 0 3.091391 -1.215991 3.240744 44 1 0 -2.896500 4.326364 -1.168925 45 1 0 5.135845 -1.027318 2.239278 46 1 0 3.051003 -0.047944 -1.389659 47 1 0 7.261726 -0.321979 1.221122 48 1 0 5.196966 0.653319 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549449 4.266677 6.301179 0.000000 5 N 4.998500 3.459419 6.050405 2.945756 0.000000 6 N 2.562240 5.330738 8.685752 3.058346 4.814238 7 N 5.872951 4.588784 6.345541 2.789694 1.350728 8 N 7.093359 4.630038 5.844625 4.735675 2.188317 9 N 9.346144 12.809375 15.674214 9.416350 11.074400 10 C 3.816985 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594279 2.913393 6.360301 2.408376 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826774 14 C 3.952537 4.121676 6.393140 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326680 17 C 6.231267 3.618674 3.615665 2.750859 3.594157 18 C 2.537153 6.251133 9.942034 4.299517 5.631092 19 C 6.550695 2.338817 2.347631 4.868723 4.352017 20 C 7.391093 4.115507 2.358297 4.139677 4.562307 21 C 5.881781 3.502207 5.730201 4.167885 1.341102 22 C 1.712961 6.009101 10.139894 5.042681 5.805710 23 C 7.502192 3.595806 1.342267 4.996637 4.856276 24 C 3.976362 7.618539 11.076301 5.078462 6.592802 25 C 7.018084 5.114134 6.190374 3.988371 2.087228 26 C 4.704354 8.721710 12.391806 6.453440 7.744185 27 C 4.966230 8.020053 10.981300 4.777284 6.647931 28 C 6.078596 9.989124 13.478923 7.367904 8.762620 29 C 6.285158 9.380329 12.188465 5.947640 7.806792 30 C 6.760332 10.287822 13.389300 7.153469 8.793007 31 C 8.185127 11.673835 14.635986 8.377112 10.031847 32 H 2.798066 2.367225 6.087577 3.310515 4.052876 33 H 3.247178 3.882279 7.411394 2.563247 2.075267 34 H 3.287747 2.290738 6.384076 3.356400 2.058564 35 H 4.398905 4.967611 6.937206 2.528889 5.178811 36 H 4.822861 3.933494 5.459601 3.119503 5.120609 37 H 3.893309 4.644340 7.088922 3.852117 5.911001 38 H 5.147884 4.565158 6.343341 0.976575 2.467270 39 H 6.424909 4.494973 4.501902 2.330641 3.839630 40 H 6.968558 2.577659 2.611100 5.841445 5.040091 41 H 8.343925 5.199874 2.600570 4.761987 5.375714 42 H 5.775810 3.076389 5.748168 4.832373 2.128834 43 H 2.450049 6.819393 11.102011 6.076144 6.608585 44 H 7.960980 6.115240 6.626651 4.581096 3.128378 45 H 4.437415 8.710377 12.648957 6.960796 8.004206 46 H 4.891119 7.384441 10.043436 3.838304 5.967070 47 H 6.783150 10.857418 14.481919 8.412186 9.682651 48 H 7.108837 9.847570 12.289215 6.102623 8.102248 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692862 12.806743 0.000000 10 C 3.188371 2.945577 4.382084 10.300609 0.000000 11 C 2.483038 4.439740 5.824266 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368408 1.549739 13 C 4.629670 3.311496 4.123602 11.727963 1.531760 14 C 3.005464 5.364708 6.864308 10.069060 2.546435 15 C 1.297128 4.891815 6.461495 8.860875 2.528674 16 C 5.499269 4.148111 4.289127 12.852690 2.570415 17 C 5.439413 3.597750 4.422976 12.081557 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379810 19 C 6.830556 5.038996 4.737012 14.141384 3.860864 20 C 6.781784 4.584295 4.858221 13.431667 3.839633 21 C 6.057989 2.199269 1.323619 12.342000 3.506260 22 C 2.314644 6.420118 7.938150 7.768883 4.752059 23 C 7.359678 5.197157 4.985763 14.380966 4.327049 24 C 2.448461 6.701746 8.668238 5.391895 5.480411 25 C 6.427168 1.323615 1.353480 11.816386 4.038951 26 C 3.734123 7.904371 9.791098 4.832196 6.778502 27 C 2.826803 6.481430 8.616044 4.833160 5.522537 28 C 4.869353 8.763187 10.732008 3.509612 7.872061 29 C 4.210898 7.499258 9.667652 3.510463 6.815533 30 C 5.062683 8.584787 10.678247 2.592191 7.890980 31 C 6.457319 9.717822 11.828612 1.163398 9.206844 32 H 3.327859 4.926118 5.931274 10.929369 2.141607 33 H 2.988709 2.716211 4.209845 9.397896 2.164734 34 H 4.010817 3.298573 3.917844 11.028674 2.202754 35 H 2.762647 5.290667 7.049918 9.266133 2.817749 36 H 4.039089 5.459048 6.746857 11.019575 2.762499 37 H 3.254072 6.374641 7.829184 10.141283 3.496985 38 H 3.749034 1.948289 4.036741 9.602962 1.929582 39 H 5.196855 3.505229 4.760679 11.354457 2.707596 40 H 7.575113 5.862125 5.262866 14.999657 4.724600 41 H 7.517903 5.176184 5.465376 13.819743 4.711254 42 H 6.393842 3.227006 2.153619 12.953694 3.906300 43 H 3.358371 7.254966 8.677320 7.739143 5.765307 44 H 7.140349 2.102550 2.149266 12.004757 4.873285 45 H 4.093168 8.329415 10.067591 5.636276 7.080751 46 H 2.450285 5.710600 7.898954 5.654725 4.728218 47 H 5.836452 9.726266 11.636729 3.489862 8.858519 48 H 4.844867 7.624350 9.842501 3.491386 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607815 4.888573 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802082 2.524082 3.400152 5.990748 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515808 6.979308 5.317810 3.577567 25 C 5.569850 3.465016 4.005099 6.469061 6.135271 26 C 6.153294 6.670681 8.285592 6.582116 4.722029 27 C 5.198002 5.745976 6.965660 5.365456 4.114058 28 C 7.343013 7.795166 9.378953 7.654602 5.969861 29 C 6.559489 7.017151 8.230601 6.631983 5.499620 30 C 7.520443 7.949045 9.357853 7.679190 6.297676 31 C 8.893681 9.271034 10.651390 8.982491 7.708059 32 H 1.094942 2.808888 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862895 4.219210 3.069576 35 H 2.163088 4.183809 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728837 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049769 3.426916 5.645037 6.478227 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966310 2.862692 3.708375 6.236783 5.562463 43 H 4.949855 5.359202 7.150853 5.830839 3.498378 44 H 6.419633 4.447750 4.797356 7.182835 6.978977 45 H 6.339488 6.861262 8.568463 6.881854 4.849368 46 H 4.542864 5.128359 6.104225 4.615532 3.705919 47 H 8.284970 8.708889 10.371852 8.626563 6.868452 48 H 7.024473 7.442809 8.469455 6.967831 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750250 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432143 4.094496 6.831750 4.141332 4.714042 22 C 6.644806 7.241501 1.373309 8.007154 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707782 1.467784 9.228712 9.083716 25 C 4.595898 4.086202 7.275291 5.192035 4.733798 26 C 9.103092 9.074950 2.508354 10.470054 10.447739 27 C 8.047289 7.457062 2.478027 9.345299 8.832443 28 C 10.288508 10.054782 3.777563 11.645447 11.437860 29 C 9.363067 8.615404 3.758024 10.640935 9.976630 30 C 10.408472 9.852927 4.267242 11.726637 11.228109 31 C 11.747817 11.061666 5.696008 13.049153 12.424061 32 H 2.755005 3.850922 4.315681 3.987156 4.823613 33 H 4.123104 4.469312 3.603007 5.447138 5.719567 34 H 2.910736 4.164714 4.700109 4.191952 5.160257 35 H 4.557897 3.809592 4.073063 5.580076 4.970282 36 H 3.372659 2.980544 5.339608 4.158628 3.833324 37 H 4.559701 4.612158 4.325549 5.527747 5.568754 38 H 3.982589 2.870653 4.855547 5.030651 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338921 4.593251 7.099264 3.973348 5.092380 43 H 7.563120 8.277382 2.219313 8.917088 9.545820 44 H 5.476803 4.611396 7.992614 5.951923 5.145312 45 H 9.243343 9.483318 2.740966 10.615399 10.832421 46 H 7.267109 6.483120 2.664671 8.519201 7.846960 47 H 11.230664 11.092506 4.655797 12.597286 12.474848 48 H 9.689696 8.684220 4.627762 10.909234 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711828 8.831851 0.000000 24 C 7.848513 2.536775 9.743062 0.000000 25 C 2.089060 7.647815 5.229294 7.992565 0.000000 26 C 8.946700 3.031409 11.056982 1.403410 9.163917 27 C 7.966061 3.767666 9.666355 1.403456 7.754487 28 C 9.991055 4.412899 12.145602 2.424964 9.996020 29 C 9.120085 4.950963 10.888659 2.425607 8.716517 30 C 10.072171 5.213360 12.072663 2.799705 9.795343 31 C 11.306173 6.618453 13.332005 4.228498 10.879419 32 H 4.796130 4.234465 4.852521 5.688890 5.923527 33 H 3.248884 3.772377 6.102532 4.616810 3.889311 34 H 2.646589 4.486129 5.144088 5.965875 4.132301 35 H 6.302702 4.869320 5.724856 4.861526 6.450923 36 H 5.962113 5.803428 4.326549 6.374322 6.414026 37 H 6.875391 4.699027 5.950025 5.372812 7.496383 38 H 3.673157 5.579495 5.078934 5.530392 3.132640 39 H 4.561116 7.205000 3.375561 7.307937 4.113685 40 H 4.628844 8.526020 2.163879 9.961498 5.923750 41 H 5.526692 9.388175 2.146381 9.745323 5.212954 42 H 1.080777 6.913456 4.802083 8.234472 3.148975 43 H 7.577631 1.081162 9.804317 2.946046 8.441355 44 H 3.134277 8.478481 5.777506 8.573185 1.081169 45 H 9.129536 2.740619 11.320887 2.164256 9.571441 46 H 7.305571 4.027155 8.744231 2.147713 6.984456 47 H 10.875706 5.078809 13.146370 3.409895 10.940103 48 H 9.419773 5.892396 11.023349 3.410798 8.786344 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385685 33 H 5.721002 4.889265 6.811796 6.127505 6.989208 34 H 7.010726 6.408492 8.228721 7.720517 8.544556 35 H 6.183985 4.658797 7.121706 5.839209 6.976728 36 H 7.659744 6.338570 8.713616 7.572263 8.678381 37 H 6.511586 5.577209 7.608511 6.821573 7.746667 38 H 6.870214 5.151971 7.714889 6.226491 7.437786 39 H 8.702318 6.877807 9.572990 7.942247 9.238206 40 H 11.146309 10.185180 12.371093 11.508817 12.540438 41 H 11.132317 9.362302 12.046860 10.424753 11.728058 42 H 9.267901 8.513082 10.394511 9.725314 10.605144 43 H 2.929412 4.310478 4.261211 5.311825 5.293570 44 H 9.747148 8.184658 10.470870 9.027900 10.144021 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303220 3.305283 0.000000 34 H 9.906952 2.580050 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724170 0.000000 36 H 9.953338 2.502550 4.741062 4.523081 1.775829 37 H 9.052995 2.485091 4.904463 4.855808 1.774381 38 H 8.602004 4.033101 2.562089 3.473270 3.482402 39 H 10.377895 4.302694 4.507413 4.623822 3.485573 40 H 13.889915 4.520851 6.126349 4.664967 6.461754 41 H 12.858342 5.800982 6.571342 6.164232 5.526209 42 H 11.887160 4.723762 3.643597 2.545260 6.708981 43 H 6.627853 5.173381 4.588807 5.251777 5.931970 44 H 11.133519 6.856812 4.778917 5.183879 7.047008 45 H 4.583455 6.843946 5.938091 7.036795 6.643073 46 H 4.598775 5.559542 4.387244 5.894428 3.816352 47 H 2.672886 8.958307 7.709235 9.076288 8.137533 48 H 2.673324 8.039366 6.611529 8.245489 6.065121 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973871 6.189572 6.007236 4.954067 0.000000 41 H 4.497758 6.267657 4.736810 2.502193 4.302630 42 H 6.196077 7.014362 4.497941 5.229185 4.223827 43 H 6.849705 5.676358 6.556610 8.259965 9.370432 44 H 7.089798 8.242462 3.651742 4.471460 6.714670 45 H 7.968650 6.712040 7.407865 9.222108 11.204177 46 H 5.511434 4.978075 4.227707 5.849164 9.409809 47 H 9.698669 8.516828 8.751708 10.635855 13.286644 48 H 7.819814 7.242040 6.308689 7.905741 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994504 0.000000 43 H 10.431052 7.577743 0.000000 44 H 5.418931 4.165960 9.274575 0.000000 45 H 11.589059 9.329966 2.284365 10.237008 0.000000 46 H 8.332392 7.915489 4.775626 7.386209 4.298247 47 H 13.104334 11.234548 4.719091 11.424053 2.460389 48 H 10.350170 10.114536 6.331463 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217372341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674499092 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000003 -0.000000 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 3328 2933. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1858. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001221 -0.000002325 -0.000001372 2 9 0.000000657 -0.000000930 0.000000682 3 9 -0.000000680 0.000000904 0.000002137 4 8 -0.000000430 0.000000841 0.000000376 5 7 0.000000044 -0.000000576 0.000001566 6 7 0.000000371 -0.000000546 -0.000001260 7 7 0.000000804 0.000000964 0.000002981 8 7 0.000001115 0.000000647 0.000004132 9 7 -0.000000462 0.000000904 -0.000002786 10 6 -0.000000129 0.000000025 0.000000578 11 6 0.000000035 -0.000000026 -0.000000573 12 6 0.000000376 -0.000000469 0.000000921 13 6 -0.000000252 0.000000296 0.000000886 14 6 -0.000000337 0.000000446 -0.000001082 15 6 0.000000017 0.000000090 -0.000000698 16 6 0.000000314 -0.000000261 0.000001184 17 6 -0.000000652 0.000001032 0.000001272 18 6 0.000000571 -0.000000957 -0.000001444 19 6 0.000000046 -0.000000023 0.000001513 20 6 -0.000000802 0.000001229 0.000001607 21 6 0.000000335 -0.000001018 0.000002396 22 6 0.000000795 -0.000000693 -0.000001547 23 6 -0.000000360 0.000000744 0.000001706 24 6 0.000000178 -0.000000486 -0.000001825 25 6 -0.000001241 -0.000001066 0.000002260 26 6 0.000000412 -0.000000763 -0.000002312 27 6 -0.000000339 0.000000384 -0.000001454 28 6 0.000000289 -0.000000465 -0.000002625 29 6 -0.000000390 0.000000745 -0.000001688 30 6 -0.000000084 0.000000316 -0.000002356 31 6 -0.000000860 0.000000448 -0.000002344 32 1 0.000000366 -0.000000626 -0.000000528 33 1 0.000000462 -0.000000664 0.000000749 34 1 0.000000753 -0.000001130 0.000000872 35 1 -0.000000645 0.000000922 -0.000001117 36 1 -0.000000532 0.000000772 -0.000000783 37 1 -0.000000254 0.000000307 -0.000001786 38 1 -0.000000418 0.000000681 0.000001082 39 1 -0.000000950 0.000001429 0.000001101 40 1 0.000000338 -0.000000450 0.000001601 41 1 -0.000001203 0.000001826 0.000001846 42 1 0.000000822 -0.000001217 0.000002579 43 1 0.000001181 -0.000001794 -0.000001880 44 1 -0.000000308 0.000000695 0.000003583 45 1 0.000000828 -0.000001355 -0.000002516 46 1 -0.000000528 0.000000735 -0.000001151 47 1 0.000000444 -0.000000820 -0.000002934 48 1 -0.000000918 0.000001279 -0.000001548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004132 RMS 0.000001240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000883 RMS 0.000000123 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= -6.55D-11 DEPred=-3.48D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 2.78D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00201 0.00295 0.00374 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01302 0.01471 0.01521 Eigenvalues --- 0.01819 0.01905 0.01938 0.02050 0.02060 Eigenvalues --- 0.02122 0.02130 0.02164 0.02166 0.02175 Eigenvalues --- 0.02184 0.02196 0.02212 0.02220 0.02225 Eigenvalues --- 0.02242 0.02248 0.02260 0.02272 0.02409 Eigenvalues --- 0.02475 0.02507 0.02522 0.02788 0.04040 Eigenvalues --- 0.04863 0.05129 0.05156 0.05465 0.05641 Eigenvalues --- 0.05686 0.05741 0.06042 0.06622 0.06955 Eigenvalues --- 0.07861 0.08042 0.08535 0.09186 0.12642 Eigenvalues --- 0.14145 0.15147 0.15594 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16005 0.16009 0.16019 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17187 Eigenvalues --- 0.17508 0.19868 0.20782 0.21745 0.22081 Eigenvalues --- 0.22591 0.22748 0.23177 0.23910 0.24019 Eigenvalues --- 0.24505 0.24686 0.24924 0.24987 0.25023 Eigenvalues --- 0.25200 0.25610 0.25884 0.26651 0.27456 Eigenvalues --- 0.28485 0.28777 0.29756 0.31488 0.32195 Eigenvalues --- 0.32769 0.33683 0.34201 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35305 0.35338 Eigenvalues --- 0.35363 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35880 0.35923 0.36054 0.36064 0.36641 Eigenvalues --- 0.37154 0.41268 0.41951 0.42337 0.42822 Eigenvalues --- 0.43589 0.44795 0.45037 0.45429 0.45924 Eigenvalues --- 0.46517 0.46729 0.47048 0.47478 0.47678 Eigenvalues --- 0.49053 0.49328 0.49697 0.50532 0.52313 Eigenvalues --- 0.52713 0.53893 0.55196 0.57295 0.60974 Eigenvalues --- 0.63309 0.67106 1.26700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.51356974D-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: 0.63208 0.36792 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003209 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 -0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 -0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 -0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 -0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 -0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 -0.00000 0.00000 0.00000 1.88277 A24 1.89877 0.00000 0.00000 -0.00000 0.00000 1.89877 A25 1.95498 0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 -0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 -0.00000 0.00000 0.00000 1.89407 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 -0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 -0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 -0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 -0.00000 0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 0.00000 2.07422 A47 2.20687 0.00000 -0.00000 0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 -0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 -0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-7.969271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641768 2.626063 2 9 0 -3.561103 -1.002397 1.756603 3 9 0 -6.955657 -0.902763 -1.472355 4 8 0 -0.769956 0.268937 -1.209495 5 7 0 -2.130608 1.985613 0.760052 6 7 0 1.554260 -1.071641 0.258287 7 7 0 -1.849542 2.695012 -0.354497 8 7 0 -3.718464 3.485811 0.630247 9 7 0 8.607262 0.942479 -1.740256 10 6 0 -1.496285 -0.218686 -0.105508 11 6 0 -0.874466 -1.586281 0.302045 12 6 0 -1.374057 0.792764 1.062276 13 6 0 -2.971540 -0.418624 -0.465977 14 6 0 -0.802690 -2.538974 -0.892604 15 6 0 0.487234 -1.411449 0.912907 16 6 0 -3.933903 -0.794981 0.471501 17 6 0 -3.418640 -0.215446 -1.772591 18 6 0 2.653126 -0.967874 1.079331 19 6 0 -5.274815 -0.964049 0.165445 20 6 0 -4.753967 -0.374377 -2.131849 21 6 0 -3.251868 2.459121 1.323186 22 6 0 2.408395 -1.239992 2.402976 23 6 0 -5.662024 -0.746227 -1.150342 24 6 0 3.939741 -0.572675 0.493817 25 6 0 -2.830391 3.583194 -0.386488 26 6 0 5.137021 -0.648904 1.222014 27 6 0 3.977527 -0.103047 -0.828193 28 6 0 6.339015 -0.258841 0.653332 29 6 0 5.174317 0.288194 -1.408364 30 6 0 6.362757 0.213470 -0.667785 31 6 0 7.599850 0.615122 -1.259159 32 1 0 -1.534434 -2.011544 1.065256 33 1 0 -0.322346 1.061072 1.186839 34 1 0 -1.753678 0.384213 1.997439 35 1 0 -0.131602 -2.137480 -1.653277 36 1 0 -1.793625 -2.675197 -1.333732 37 1 0 -0.427021 -3.514983 -0.574555 38 1 0 -0.980844 1.219546 -1.284107 39 1 0 -2.686662 0.069152 -2.520302 40 1 0 -5.989027 -1.252757 0.927847 41 1 0 -5.091602 -0.214718 -3.150109 42 1 0 -3.676747 2.036331 2.222522 43 1 0 3.091388 -1.215995 3.240745 44 1 0 -2.896484 4.326349 -1.168972 45 1 0 5.135853 -1.027411 2.239249 46 1 0 3.050986 -0.047859 -1.389625 47 1 0 7.261733 -0.322050 1.221103 48 1 0 5.196947 0.653427 -2.430161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549467 4.266677 6.301181 0.000000 5 N 4.998527 3.459427 6.050409 2.945754 0.000000 6 N 2.562240 5.330731 8.685755 3.058351 4.814232 7 N 5.872978 4.588793 6.345550 2.789690 1.350727 8 N 7.093387 4.630060 5.844650 4.735676 2.188316 9 N 9.346142 12.809359 15.674219 9.416346 11.074364 10 C 3.816999 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594305 2.913394 6.360300 2.408376 1.444506 13 C 4.996796 2.372391 4.137678 2.423331 2.826777 14 C 3.952527 4.121676 6.393145 2.825925 4.996651 15 C 1.749683 4.155500 7.832296 2.984763 4.291444 16 C 5.232140 1.354063 3.594606 3.737410 3.326686 17 C 6.231275 3.618673 3.615665 2.750860 3.594157 18 C 2.537152 6.251123 9.942034 4.299525 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352023 20 C 7.391098 4.115507 2.358297 4.139678 4.562308 21 C 5.881808 3.502226 5.730215 4.167886 1.341102 22 C 1.712962 6.009090 10.139891 5.042691 5.805711 23 C 7.502193 3.595806 1.342267 4.996638 4.856280 24 C 3.976361 7.618527 11.076303 5.078467 6.592788 25 C 7.018112 5.114140 6.190374 3.988363 2.087227 26 C 4.704354 8.721704 12.391809 6.453452 7.744193 27 C 4.966228 8.020034 10.981302 4.777275 6.647882 28 C 6.078595 9.989116 13.478927 7.367913 8.762618 29 C 6.285156 9.380310 12.188468 5.947630 7.806740 30 C 6.760330 10.287808 13.389304 7.153469 8.792978 31 C 8.185125 11.673820 14.635990 8.377109 10.031813 32 H 2.798064 2.367219 6.087571 3.310515 4.052880 33 H 3.247207 3.882278 7.411394 2.563250 2.075267 34 H 3.287773 2.290737 6.384071 3.356400 2.058564 35 H 4.398896 4.967612 6.937217 2.528889 5.178810 36 H 4.822853 3.933498 5.459607 3.119496 5.120609 37 H 3.893290 4.644336 7.088923 3.852116 5.911001 38 H 5.147905 4.565160 6.343344 0.976575 2.467266 39 H 6.424920 4.494972 4.501902 2.330642 3.839627 40 H 6.968554 2.577659 2.611099 5.841446 5.040098 41 H 8.343930 5.199874 2.600570 4.761988 5.375714 42 H 5.775836 3.076414 5.748186 4.832377 2.128835 43 H 2.450050 6.819380 11.102006 6.076153 6.608584 44 H 7.961007 6.115247 6.626654 4.581087 3.128377 45 H 4.437413 8.710374 12.648958 6.960814 8.004236 46 H 4.891117 7.384418 10.043436 3.838281 5.966996 47 H 6.783149 10.857413 14.481924 8.412199 9.682662 48 H 7.108834 9.847548 12.289219 6.102605 8.102175 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692822 12.806691 0.000000 10 C 3.188371 2.945577 4.382090 10.300601 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419065 3.596581 10.368381 1.549739 13 C 4.629671 3.311500 4.123616 11.727960 1.531760 14 C 3.005467 5.364705 6.864316 10.069073 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528676 16 C 5.499267 4.148118 4.289149 12.852683 2.570415 17 C 5.439418 3.597753 4.422988 12.081563 2.544528 18 C 1.375640 5.978848 7.786793 6.859392 4.379810 19 C 6.830554 5.039004 4.737037 14.141380 3.860864 20 C 6.781789 4.584300 4.858239 13.431675 3.839634 21 C 6.057984 2.199269 1.323619 12.341955 3.506264 22 C 2.314645 6.420120 7.938147 7.768880 4.752061 23 C 7.359681 5.197164 4.985787 14.380969 4.327050 24 C 2.448461 6.701732 8.668219 5.391894 5.480409 25 C 6.427161 1.323615 1.353480 11.816344 4.038946 26 C 3.734120 7.904380 9.791102 4.832196 6.778507 27 C 2.826806 6.481377 8.615986 4.833160 5.522524 28 C 4.869351 8.763186 10.732000 3.509612 7.872063 29 C 4.210901 7.499200 9.667587 3.510463 6.815519 30 C 5.062683 8.584757 10.678207 2.592191 7.890973 31 C 6.457319 9.717786 11.828565 1.163398 9.206836 32 H 3.327859 4.926120 5.931284 10.929371 2.141607 33 H 2.988700 2.716211 4.209842 9.397865 2.164734 34 H 4.010812 3.298573 3.917845 11.028649 2.202753 35 H 2.762648 5.290664 7.049926 9.266146 2.817751 36 H 4.039091 5.459044 6.746868 11.019587 2.762497 37 H 3.254077 6.374639 7.829192 10.141306 3.496985 38 H 3.749036 1.948284 4.036740 9.602949 1.929583 39 H 5.196863 3.505228 4.760686 11.354466 2.707596 40 H 7.575110 5.862135 5.262894 14.999649 4.724600 41 H 7.517910 5.176189 5.465392 13.819757 4.711254 42 H 6.393837 3.227006 2.153619 12.953648 3.906308 43 H 3.358371 7.254966 8.677313 7.739137 5.765308 44 H 7.140342 2.102550 2.149266 12.004712 4.873280 45 H 4.093161 8.329447 10.067620 5.636276 7.080761 46 H 2.450292 5.710517 7.898871 5.654725 4.728194 47 H 5.836449 9.726279 11.636736 3.489861 8.858525 48 H 4.844871 7.624268 9.842411 3.491385 7.138904 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485679 17 C 3.557544 3.637757 1.395858 3.607818 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446223 4.371111 2.449747 4.857958 5.827528 20 C 4.737412 4.794626 2.440110 4.672665 6.149491 21 C 4.802087 2.524083 3.400162 5.990756 5.397271 22 C 3.912929 4.498502 6.152173 4.781137 2.437328 23 C 5.073049 5.064665 2.795423 5.185894 6.520191 24 C 4.923492 5.515797 6.979308 5.317814 3.577567 25 C 5.569847 3.465015 4.005096 6.469055 6.135269 26 C 6.153292 6.670687 8.285596 6.582107 4.722027 27 C 5.198005 5.745938 6.965653 5.365479 4.114060 28 C 7.343011 7.795165 9.378956 7.654599 5.969860 29 C 6.559492 7.017112 8.230594 6.632006 5.499621 30 C 7.520444 7.949024 9.357850 7.679201 6.297676 31 C 8.893682 9.271010 10.651387 8.982503 7.708059 32 H 1.094942 2.808892 2.635781 2.155654 2.114347 33 H 2.845378 1.092520 3.455362 4.185110 2.616070 34 H 2.744124 1.088832 2.862892 4.219211 3.069576 35 H 2.163088 4.183808 3.525534 1.090954 2.737769 36 H 2.169414 4.235994 2.689350 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728842 39 H 3.740341 3.883479 2.130571 3.605700 4.904357 40 H 5.163486 5.049770 3.426916 5.645040 6.478222 41 H 5.619856 5.707832 3.426487 5.375245 7.004547 42 H 4.966319 2.862693 3.708389 6.236797 5.562466 43 H 4.949856 5.359202 7.150852 5.830840 3.498379 44 H 6.419628 4.447749 4.797354 7.182827 6.978975 45 H 6.339482 6.861285 8.568470 6.881832 4.849363 46 H 4.542870 5.128301 6.104213 4.615572 3.705922 47 H 8.284967 8.708898 10.371857 8.626553 6.868450 48 H 7.024478 7.442757 8.469444 6.967865 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750255 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432160 4.094503 6.831743 4.141349 4.714051 22 C 6.644800 7.241505 1.373309 8.007148 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707788 1.467783 9.228708 9.083722 25 C 4.595901 4.086195 7.275288 5.192038 4.733793 26 C 9.103091 9.074959 2.508353 10.470052 10.447746 27 C 8.047279 7.457064 2.478026 9.345292 8.832447 28 C 10.288506 10.054791 3.777563 11.645446 11.437868 29 C 9.363057 8.615406 3.758024 10.640929 9.976635 30 C 10.408465 9.852933 4.267242 11.726633 11.228116 31 C 11.747810 11.061671 5.696007 13.049149 12.424069 32 H 2.754999 3.850918 4.315681 3.987149 4.823607 33 H 4.123103 4.469313 3.603001 5.447138 5.719569 34 H 2.910733 4.164710 4.700104 4.191947 5.160253 35 H 4.557902 3.809602 4.073062 5.580083 4.970294 36 H 3.372664 2.980544 5.339609 4.158634 3.833326 37 H 4.559699 4.612159 4.325553 5.527746 5.568755 38 H 3.982591 2.870656 4.855552 5.030654 4.182787 39 H 3.354582 1.084370 6.522739 3.870306 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856423 3.404109 1.084593 42 H 3.338942 4.593262 7.099256 3.973371 5.092393 43 H 7.563113 8.277385 2.219312 8.917080 9.545820 44 H 5.476807 4.611389 7.992611 5.951927 5.145308 45 H 9.243344 9.483327 2.740964 10.615399 10.832427 46 H 7.267094 6.483117 2.664670 8.519191 7.846961 47 H 11.230664 11.092517 4.655797 12.597286 12.474857 48 H 9.689682 8.684220 4.627762 10.909226 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711842 8.831849 0.000000 24 C 7.848496 2.536773 9.743063 0.000000 25 C 2.089060 7.647818 5.229293 7.992552 0.000000 26 C 8.946705 3.031411 11.056986 1.403410 9.163929 27 C 7.966008 3.767661 9.666355 1.403456 7.754433 28 C 9.991049 4.412899 12.145606 2.424964 9.996023 29 C 9.120027 4.950958 10.888660 2.425606 8.716457 30 C 10.072136 5.213358 12.072665 2.799705 9.795312 31 C 11.306132 6.618450 13.332008 4.228497 10.879381 32 H 4.796139 4.234465 4.852515 5.688891 5.923526 33 H 3.248881 3.772378 6.102533 4.616795 3.889312 34 H 2.646589 4.486129 5.144083 5.965864 4.132300 35 H 6.302708 4.869318 5.724867 4.861529 6.450917 36 H 5.962122 5.803428 4.326554 6.374325 6.414017 37 H 6.875398 4.699027 5.950025 5.372821 7.496378 38 H 3.673156 5.579503 5.078937 5.530392 3.132631 39 H 4.561119 7.205007 3.375561 7.307946 4.113674 40 H 4.628863 8.526011 2.163879 9.961492 5.923756 41 H 5.526699 9.388179 2.146381 9.745332 5.212947 42 H 1.080777 6.913452 4.802101 8.234454 3.148975 43 H 7.577626 1.081162 9.804313 2.946044 8.441357 44 H 3.134277 8.478485 5.777507 8.573172 1.081169 45 H 9.129564 2.740624 11.320890 2.164255 9.571480 46 H 7.305496 4.027149 8.744228 2.147713 6.984371 47 H 10.875713 5.078811 13.146375 3.409895 10.940121 48 H 9.419694 5.892391 11.023349 3.410798 8.786256 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810996 6.132636 8.076686 7.510988 8.385687 33 H 5.721010 4.889216 6.811794 6.127457 6.989182 34 H 7.010731 6.408457 8.228719 7.720481 8.544535 35 H 6.183975 4.658822 7.121701 5.839235 6.976737 36 H 7.659736 6.338590 8.713612 7.572284 8.678390 37 H 6.511576 5.577247 7.608509 6.821612 7.746686 38 H 6.870228 5.151947 7.714897 6.226465 7.437777 39 H 8.702330 6.877812 9.573003 7.942253 9.238216 40 H 11.146305 10.185171 12.371089 11.508808 12.540431 41 H 11.132327 9.362311 12.046872 10.424764 11.728070 42 H 9.267903 8.513032 10.394502 9.725259 10.605109 43 H 2.929417 4.310470 4.261212 5.311816 5.293565 44 H 9.747161 8.184601 10.470874 9.027836 10.143988 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303191 3.305285 0.000000 34 H 9.906929 2.580055 1.778741 0.000000 35 H 8.216295 3.061734 4.281749 4.724171 0.000000 36 H 9.953348 2.502550 4.741059 4.523083 1.775829 37 H 9.053017 2.485089 4.904462 4.855810 1.774381 38 H 8.601992 4.033102 2.562091 3.473269 3.482402 39 H 10.377905 4.302691 4.507415 4.623819 3.485583 40 H 13.889908 4.520844 6.126349 4.664963 6.461761 41 H 12.858355 5.800977 6.571344 6.164228 5.526221 42 H 11.887119 4.723777 3.643594 2.545261 6.708992 43 H 6.627847 5.173382 4.588807 5.251775 5.931969 44 H 11.133479 6.856810 4.778918 5.183878 7.047000 45 H 4.583455 6.843939 5.938120 7.036816 6.643049 46 H 4.598775 5.559548 4.387171 5.894377 3.816399 47 H 2.672886 8.958305 7.709245 9.076295 8.137521 48 H 2.673323 8.039372 6.611465 8.245441 6.065158 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978957 4.819331 0.000000 39 H 3.120402 4.662395 2.400292 0.000000 40 H 4.973878 6.189570 6.007239 4.954067 0.000000 41 H 4.497759 6.267659 4.736814 2.502194 4.302630 42 H 6.196094 7.014374 4.497942 5.229191 4.223852 43 H 6.849705 5.676360 6.556617 8.259971 9.370421 44 H 7.089787 8.242455 3.651733 4.471448 6.714678 45 H 7.968629 6.712009 7.407890 9.222121 11.204173 46 H 5.511469 4.978134 4.227660 5.849165 9.409798 47 H 9.698659 8.516815 8.751724 10.635869 13.286641 48 H 7.819846 7.242094 6.308648 7.905745 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994515 0.000000 43 H 10.431055 7.577734 0.000000 44 H 5.418924 4.165960 9.274577 0.000000 45 H 11.589067 9.329990 2.284380 10.237048 0.000000 46 H 8.332400 7.915419 4.775615 7.386121 4.298246 47 H 13.104346 11.234551 4.719096 11.424073 2.460391 48 H 10.350181 10.114462 6.331452 8.976891 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213259727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670387111 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000617 -0.000000267 -0.000000946 2 9 0.000000669 -0.000000959 0.000000914 3 9 -0.000000518 0.000000921 0.000002154 4 8 -0.000000435 0.000000481 0.000000525 5 7 0.000000493 -0.000000196 0.000002429 6 7 -0.000000268 0.000000380 -0.000001007 7 7 -0.000001174 -0.000000885 0.000001200 8 7 -0.000000794 -0.000001598 0.000002351 9 7 -0.000000818 0.000000771 -0.000002628 10 6 0.000000010 0.000000090 0.000000470 11 6 0.000000205 -0.000000281 -0.000000527 12 6 0.000000568 -0.000000773 0.000001018 13 6 -0.000000099 0.000000324 0.000000921 14 6 -0.000000413 0.000000518 -0.000001129 15 6 0.000000762 -0.000001510 -0.000001272 16 6 0.000000113 -0.000000181 0.000001031 17 6 -0.000000653 0.000001044 0.000001155 18 6 0.000000218 -0.000000210 -0.000001583 19 6 -0.000000013 -0.000000035 0.000001390 20 6 -0.000000844 0.000001265 0.000001615 21 6 0.000000998 -0.000000281 0.000002986 22 6 0.000001058 -0.000002451 -0.000001658 23 6 -0.000000383 0.000000695 0.000001877 24 6 0.000000197 -0.000000181 -0.000001768 25 6 0.000001397 0.000002002 0.000004406 26 6 0.000000576 -0.000000797 -0.000002277 27 6 -0.000000259 0.000000436 -0.000001651 28 6 0.000000174 -0.000000440 -0.000002539 29 6 -0.000000532 0.000000622 -0.000001798 30 6 -0.000000315 0.000000257 -0.000002221 31 6 -0.000000199 0.000000664 -0.000002631 32 1 0.000000398 -0.000000542 -0.000000484 33 1 0.000000515 -0.000000691 0.000000750 34 1 0.000000767 -0.000001101 0.000000925 35 1 -0.000000662 0.000000906 -0.000001120 36 1 -0.000000537 0.000000732 -0.000000824 37 1 -0.000000258 0.000000316 -0.000001804 38 1 -0.000000510 0.000000799 0.000001098 39 1 -0.000000930 0.000001466 0.000001066 40 1 0.000000374 -0.000000446 0.000001601 41 1 -0.000001169 0.000001837 0.000001828 42 1 0.000000933 -0.000001181 0.000002531 43 1 0.000001296 -0.000001992 -0.000001789 44 1 -0.000000450 0.000000664 0.000003517 45 1 0.000000848 -0.000001357 -0.000002458 46 1 -0.000000513 0.000000707 -0.000001176 47 1 0.000000476 -0.000000806 -0.000002866 48 1 -0.000000912 0.000001266 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004406 RMS 0.000001265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001201 RMS 0.000000166 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 207 227 DE= 1.41D-11 DEPred=-7.97D-11 R=-1.77D-01 Trust test=-1.77D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.79742621D-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= 2.05009170D-03 Quartic linear search produced a step of -0.52687. Iteration 1 RMS(Cart)= 0.00000425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-5.170108D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641749 2.626067 2 9 0 -3.561105 -1.002399 1.756601 3 9 0 -6.955655 -0.902761 -1.472360 4 8 0 -0.769954 0.268936 -1.209493 5 7 0 -2.130611 1.985611 0.760053 6 7 0 1.554260 -1.071638 0.258288 7 7 0 -1.849546 2.695010 -0.354496 8 7 0 -3.718469 3.485806 0.630248 9 7 0 8.607263 0.942471 -1.740261 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374058 0.792762 1.062277 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802689 -2.538976 -0.892601 15 6 0 0.487234 -1.411447 0.912908 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418638 -0.215446 -1.772592 18 6 0 2.653126 -0.967870 1.079332 19 6 0 -5.274816 -0.964050 0.165441 20 6 0 -4.753964 -0.374375 -2.131852 21 6 0 -3.251871 2.459118 1.323188 22 6 0 2.408396 -1.239988 2.402977 23 6 0 -5.662023 -0.746226 -1.150346 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830389 3.583199 -0.386481 26 6 0 5.137021 -0.648904 1.222012 27 6 0 3.977527 -0.103044 -0.828194 28 6 0 6.339015 -0.258843 0.653330 29 6 0 5.174317 0.288194 -1.408366 30 6 0 6.362757 0.213468 -0.667787 31 6 0 7.599851 0.615117 -1.259163 32 1 0 -1.534433 -2.011544 1.065258 33 1 0 -0.322348 1.061071 1.186841 34 1 0 -1.753680 0.384210 1.997439 35 1 0 -0.131602 -2.137482 -1.653275 36 1 0 -1.793625 -2.675200 -1.333728 37 1 0 -0.427019 -3.514984 -0.574551 38 1 0 -0.980843 1.219545 -1.284106 39 1 0 -2.686659 0.069153 -2.520302 40 1 0 -5.989027 -1.252758 0.927843 41 1 0 -5.091598 -0.214715 -3.150112 42 1 0 -3.676751 2.036325 2.222522 43 1 0 3.091389 -1.215991 3.240745 44 1 0 -2.896482 4.326355 -1.168963 45 1 0 5.135853 -1.027411 2.239248 46 1 0 3.050986 -0.047855 -1.389625 47 1 0 7.261733 -0.322054 1.221100 48 1 0 5.196947 0.653425 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998513 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814230 7 N 5.872965 4.588791 6.345544 2.789691 1.350728 8 N 7.093372 4.630056 5.844644 4.735677 2.188316 9 N 9.346142 12.809362 15.674217 9.416346 11.074369 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594291 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393145 2.825926 4.996651 15 C 1.749683 4.155501 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537152 6.251124 9.942034 4.299521 5.631085 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881793 3.502224 5.730213 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042688 5.805709 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618529 11.076302 5.078464 6.592789 25 C 7.018098 5.114143 6.190379 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453450 7.744195 27 C 4.966228 8.020036 10.981300 4.777273 6.647883 28 C 6.078595 9.989118 13.478926 7.367911 8.762621 29 C 6.285155 9.380312 12.188466 5.947629 7.806743 30 C 6.760330 10.287810 13.389302 7.153468 8.792981 31 C 8.185125 11.673823 14.635989 8.377109 10.031818 32 H 2.798064 2.367220 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058563 35 H 4.398900 4.967611 6.937215 2.528889 5.178811 36 H 4.822857 3.933496 5.459608 3.119499 5.120609 37 H 3.893299 4.644336 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775822 3.076411 5.748182 4.832377 2.128835 43 H 2.450050 6.819383 11.102008 6.076150 6.608583 44 H 7.960993 6.115249 6.626658 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960811 8.004237 46 H 4.891117 7.384419 10.043434 3.838279 5.966996 47 H 6.783149 10.857415 14.481923 8.412197 9.682665 48 H 7.108834 9.847550 12.289216 6.102604 8.102179 6 7 8 9 10 6 N 0.000000 7 N 5.113612 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602348 10.692829 12.806699 0.000000 10 C 3.188369 2.945577 4.382089 10.300602 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563346 2.419066 3.596581 10.368385 1.549739 13 C 4.629670 3.311498 4.123614 11.727960 1.531760 14 C 3.005468 5.364706 6.864316 10.069072 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499266 4.148115 4.289145 12.852684 2.570415 17 C 5.439416 3.597749 4.422986 12.081561 2.544528 18 C 1.375640 5.978846 7.786791 6.859392 4.379809 19 C 6.830554 5.039000 4.737032 14.141380 3.860864 20 C 6.781787 4.584296 4.858235 13.431672 3.839634 21 C 6.057981 2.199269 1.323619 12.341961 3.506264 22 C 2.314645 6.420119 7.938146 7.768880 4.752060 23 C 7.359679 5.197160 4.985781 14.380968 4.327050 24 C 2.448461 6.701732 8.668220 5.391894 5.480408 25 C 6.427160 1.323615 1.353480 11.816347 4.038950 26 C 3.734119 7.904382 9.791104 4.832196 6.778506 27 C 2.826807 6.481378 8.615988 4.833159 5.522523 28 C 4.869351 8.763189 10.732004 3.509612 7.872063 29 C 4.210902 7.499204 9.667591 3.510463 6.815520 30 C 5.062683 8.584761 10.678212 2.592191 7.890974 31 C 6.457319 9.717792 11.828571 1.163398 9.206837 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988698 2.716212 4.209842 9.397870 2.164734 34 H 4.010811 3.298573 3.917844 11.028654 2.202753 35 H 2.762649 5.290665 7.049926 9.266145 2.817750 36 H 4.039091 5.459046 6.746868 11.019586 2.762498 37 H 3.254078 6.374640 7.829192 10.141303 3.496985 38 H 3.749033 1.948285 4.036741 9.602949 1.929582 39 H 5.196861 3.505224 4.760684 11.354463 2.707596 40 H 7.575110 5.862131 5.262888 14.999650 4.724600 41 H 7.517908 5.176184 5.465388 13.819753 4.711254 42 H 6.393835 3.227006 2.153618 12.953655 3.906307 43 H 3.358371 7.254965 8.677313 7.739137 5.765308 44 H 7.140341 2.102550 2.149265 12.004716 4.873284 45 H 4.093161 8.329449 10.067623 5.636276 7.080760 46 H 2.450293 5.710517 7.898871 5.654725 4.728194 47 H 5.836449 9.726283 11.636741 3.489861 8.858525 48 H 4.844872 7.624272 9.842415 3.491385 7.138905 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395262 5.858882 4.277797 2.217102 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397269 22 C 3.912928 4.498501 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515798 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153291 6.670688 8.285595 6.582106 4.722027 27 C 5.198006 5.745939 6.965652 5.365480 4.114061 28 C 7.343011 7.795167 9.378955 7.654597 5.969859 29 C 6.559493 7.017114 8.230593 6.632006 5.499622 30 C 7.520444 7.949027 9.357850 7.679200 6.297676 31 C 8.893682 9.271014 10.651387 8.982502 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069575 35 H 2.163088 4.183808 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645040 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862693 3.708387 6.236794 5.562464 43 H 4.949856 5.359201 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339481 6.861286 8.568469 6.881830 4.849363 46 H 4.542871 5.128302 6.104211 4.615574 3.705923 47 H 8.284966 8.708900 10.371857 8.626551 6.868449 48 H 7.024479 7.442759 8.469444 6.967866 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432158 4.094503 6.831741 4.141347 4.714050 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876813 7.707785 1.467784 9.228708 9.083720 25 C 4.595905 4.086201 7.275285 5.192042 4.733799 26 C 9.103092 9.074957 2.508353 10.470053 10.447744 27 C 8.047279 7.457061 2.478026 9.345292 8.832444 28 C 10.288506 10.054789 3.777563 11.645446 11.437866 29 C 9.363057 8.615404 3.758024 10.640928 9.976633 30 C 10.408466 9.852931 4.267242 11.726633 11.228114 31 C 11.747810 11.061669 5.696007 13.049149 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910732 4.164710 4.700104 4.191947 5.160252 35 H 4.557901 3.809601 4.073063 5.580082 4.970293 36 H 3.372663 2.980547 5.339609 4.158634 3.833329 37 H 4.559700 4.612162 4.325553 5.527747 5.568758 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593259 7.099254 3.973367 5.092390 43 H 7.563115 8.277384 2.219312 8.917082 9.545820 44 H 5.476810 4.611395 7.992608 5.951931 5.145314 45 H 9.243345 9.483325 2.740964 10.615400 10.832426 46 H 7.267094 6.483115 2.664671 8.519191 7.846959 47 H 11.230665 11.092515 4.655797 12.597287 12.474855 48 H 9.689683 8.684217 4.627762 10.909225 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711839 8.831849 0.000000 24 C 7.848496 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229298 7.992550 0.000000 26 C 8.946706 3.031411 11.056985 1.403410 9.163928 27 C 7.966009 3.767662 9.666353 1.403456 7.754432 28 C 9.991052 4.412899 12.145605 2.424964 9.996023 29 C 9.120030 4.950959 10.888658 2.425607 8.716458 30 C 10.072140 5.213358 12.072664 2.799705 9.795314 31 C 11.306138 6.618451 13.332006 4.228497 10.879384 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772376 6.102532 4.616796 3.889311 34 H 2.646589 4.486129 5.144082 5.965865 4.132300 35 H 6.302708 4.869319 5.724865 4.861530 6.450923 36 H 5.962123 5.803428 4.326555 6.374326 6.414025 37 H 6.875398 4.699027 5.950027 5.372820 7.496383 38 H 3.673157 5.579500 5.078936 5.530389 3.132636 39 H 4.561119 7.205006 3.375561 7.307943 4.113681 40 H 4.628860 8.526013 2.163880 9.961493 5.923759 41 H 5.526698 9.388178 2.146381 9.745329 5.212953 42 H 1.080777 6.913451 4.802097 8.234455 3.148975 43 H 7.577625 1.081162 9.804315 2.946044 8.441354 44 H 3.134277 8.478481 5.777512 8.573170 1.081169 45 H 9.129565 2.740624 11.320889 2.164255 9.571478 46 H 7.305496 4.027149 8.744226 2.147713 6.984370 47 H 10.875717 5.078811 13.146374 3.409895 10.940121 48 H 9.419697 5.892391 11.023347 3.410798 8.786259 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810995 6.132636 8.076685 7.510988 8.385686 33 H 5.721011 4.889218 6.811797 6.127461 6.989186 34 H 7.010733 6.408459 8.228722 7.720484 8.544539 35 H 6.183974 4.658824 7.121700 5.839235 6.976737 36 H 7.659735 6.338591 8.713611 7.572284 8.678390 37 H 6.511574 5.577247 7.608506 6.821611 7.746683 38 H 6.870225 5.151944 7.714896 6.226464 7.437776 39 H 8.702327 6.877809 9.573000 7.942250 9.238213 40 H 11.146306 10.185171 12.371090 11.508808 12.540432 41 H 11.132325 9.362307 12.046869 10.424760 11.728066 42 H 9.267905 8.513033 10.394505 9.725262 10.605113 43 H 2.929416 4.310470 4.261212 5.311816 5.293564 44 H 9.747160 8.184601 10.470874 9.027838 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303195 3.305283 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741060 4.523082 1.775829 37 H 9.053014 2.485090 4.904461 4.855809 1.774381 38 H 8.601992 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302693 4.507414 4.623818 3.485583 40 H 13.889909 4.520846 6.126348 4.664962 6.461759 41 H 12.858351 5.800980 6.571343 6.164227 5.526220 42 H 11.887124 4.723773 3.643594 2.545260 6.708990 43 H 6.627847 5.173382 4.588805 5.251776 5.931969 44 H 11.133482 6.856812 4.778917 5.183879 7.047006 45 H 4.583455 6.843938 5.938121 7.036818 6.643047 46 H 4.598774 5.559550 4.387172 5.894379 3.816401 47 H 2.672886 8.958304 7.709248 9.076298 8.137520 48 H 2.673323 8.039372 6.611469 8.245444 6.065159 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662398 2.400290 0.000000 40 H 4.973877 6.189571 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736812 2.502194 4.302630 42 H 6.196092 7.014372 4.497942 5.229190 4.223847 43 H 6.849705 5.676359 6.556614 8.259970 9.370424 44 H 7.089796 8.242461 3.651738 4.471455 6.714680 45 H 7.968628 6.712006 7.407888 9.222118 11.204175 46 H 5.511471 4.978137 4.227657 5.849162 9.409797 47 H 9.698657 8.516811 8.751723 10.635866 13.286643 48 H 7.819847 7.242094 6.308647 7.905741 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431054 7.577735 0.000000 44 H 5.418930 4.165960 9.274574 0.000000 45 H 11.589065 9.329992 2.284380 10.237046 0.000000 46 H 8.332396 7.915419 4.775616 7.386120 4.298246 47 H 13.104344 11.234556 4.719095 11.424073 2.460390 48 H 10.350177 10.114466 6.331453 8.976894 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216880102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674007241 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.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= -0.000001 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2507 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2424. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 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 0.000000921 -0.000001585 -0.000001226 2 9 0.000000696 -0.000000964 0.000000924 3 9 -0.000000428 0.000000928 0.000002191 4 8 -0.000000450 0.000000674 0.000000518 5 7 0.000000371 -0.000000348 0.000002000 6 7 -0.000000146 -0.000000263 -0.000001065 7 7 -0.000000117 0.000000388 0.000002185 8 7 0.000000310 -0.000000311 0.000003493 9 7 -0.000000686 0.000000820 -0.000002690 10 6 0.000000108 0.000000075 0.000000411 11 6 0.000000165 -0.000000182 -0.000000402 12 6 0.000000449 -0.000000694 0.000001034 13 6 -0.000000053 0.000000300 0.000000983 14 6 -0.000000347 0.000000541 -0.000001082 15 6 0.000000484 -0.000000420 -0.000001087 16 6 -0.000000039 -0.000000242 0.000001019 17 6 -0.000000769 0.000001037 0.000001042 18 6 0.000000345 -0.000000654 -0.000001737 19 6 0.000000052 -0.000000016 0.000001406 20 6 -0.000000873 0.000001234 0.000001691 21 6 0.000000385 -0.000000743 0.000002686 22 6 0.000000901 -0.000001391 -0.000001458 23 6 -0.000000469 0.000000707 0.000001757 24 6 0.000000193 -0.000000340 -0.000001824 25 6 0.000000022 0.000000142 0.000002961 26 6 0.000000565 -0.000000740 -0.000002224 27 6 -0.000000282 0.000000382 -0.000001657 28 6 0.000000285 -0.000000447 -0.000002589 29 6 -0.000000503 0.000000687 -0.000001733 30 6 -0.000000293 0.000000249 -0.000002253 31 6 -0.000000407 0.000000597 -0.000002524 32 1 0.000000388 -0.000000598 -0.000000555 33 1 0.000000434 -0.000000665 0.000000722 34 1 0.000000788 -0.000001088 0.000000923 35 1 -0.000000655 0.000000911 -0.000001133 36 1 -0.000000553 0.000000757 -0.000000804 37 1 -0.000000265 0.000000322 -0.000001792 38 1 -0.000000474 0.000000695 0.000001077 39 1 -0.000000922 0.000001445 0.000001081 40 1 0.000000362 -0.000000441 0.000001581 41 1 -0.000001166 0.000001830 0.000001851 42 1 0.000000908 -0.000001209 0.000002555 43 1 0.000001282 -0.000001885 -0.000001748 44 1 -0.000000377 0.000000683 0.000003572 45 1 0.000000833 -0.000001335 -0.000002469 46 1 -0.000000518 0.000000701 -0.000001138 47 1 0.000000454 -0.000000796 -0.000002900 48 1 -0.000000907 0.000001255 -0.000001572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001210 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 0.000000042 Search for a local minimum. Step number 228 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 228 DE= -2.96D-11 DEPred=-5.17D-11 R= 5.72D-01 Trust test= 5.72D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.55488931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Quartic linear search produced a step of -0.24952. 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 3.30642 -0.00000 -0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 -0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 -0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 -0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 -0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 -0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 -0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 -0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 -0.00000 0.00000 2.00401 A67 2.12237 0.00000 -0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 -0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 -0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 -0.00000 0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 -0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 -0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 -0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 -0.00000 -0.00000 -0.00001 -0.00448 D4 3.12582 -0.00000 -0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 -0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00523 -0.00000 -0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 -0.00000 0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 -0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 -0.00000 -0.00001 -0.00001 1.06570 D12 3.13423 -0.00000 -0.00000 -0.00001 -0.00001 3.13422 D13 1.94365 -0.00000 -0.00000 -0.00002 -0.00002 1.94364 D14 -2.26059 -0.00000 -0.00000 -0.00002 -0.00002 -2.26060 D15 -0.19206 -0.00000 -0.00000 -0.00002 -0.00002 -0.19208 D16 -0.02102 -0.00000 -0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 -0.00000 0.00001 0.00001 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15681 D20 -0.00431 -0.00000 -0.00000 -0.00000 -0.00001 -0.00432 D21 3.12541 -0.00000 -0.00000 0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 -0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 -0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00001 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00740 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00152 D34 -0.84478 -0.00000 0.00000 0.00000 0.00000 -0.84477 D35 1.20540 -0.00000 0.00000 0.00000 0.00000 1.20541 D36 1.17422 -0.00000 0.00000 0.00000 0.00000 1.17422 D37 -2.95222 -0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 0.00000 -0.00000 0.00000 0.00000 1.23886 D40 -0.84210 0.00000 -0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 -0.00000 -0.00000 0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 -0.00000 0.00000 0.00000 -2.98731 D43 1.21492 0.00000 -0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 -0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 -0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 0.00000 -0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 -0.00000 0.00000 0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 -0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05219 0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03982 D60 -3.12130 -0.00000 0.00000 0.00000 0.00000 -3.12130 D61 1.06365 -0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02929 D63 1.88129 -0.00000 0.00000 0.00001 0.00001 1.88130 D64 -1.24755 -0.00000 -0.00000 0.00001 0.00001 -1.24754 D65 -2.23666 -0.00000 0.00000 0.00001 0.00001 -2.23665 D66 0.91769 -0.00000 -0.00000 0.00001 0.00001 0.91769 D67 -0.15295 -0.00000 0.00000 0.00001 0.00001 -0.15294 D68 3.00140 -0.00000 -0.00000 0.00001 0.00001 3.00140 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 0.00000 -0.00000 0.00000 -0.00000 -3.13797 D72 -0.00457 0.00000 -0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 -0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 0.00000 -0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 -0.00000 0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D83 3.13565 -0.00000 -0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 -0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00001 3.13003 D88 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 -0.00000 -0.00006 -0.00006 -2.96458 D90 0.17933 -0.00000 -0.00000 -0.00006 -0.00006 0.17927 D91 0.19235 -0.00000 0.00000 -0.00006 -0.00006 0.19229 D92 -2.94699 -0.00000 0.00000 -0.00006 -0.00006 -2.94705 D93 -3.14097 0.00000 -0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 -0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 -0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 -0.00000 0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 -0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 -0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 -0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 -0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 -0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-9.218138D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641784 2.626057 2 9 0 -3.561106 -1.002395 1.756601 3 9 0 -6.955656 -0.902746 -1.472360 4 8 0 -0.769954 0.268941 -1.209493 5 7 0 -2.130604 1.985609 0.760065 6 7 0 1.554258 -1.071638 0.258285 7 7 0 -1.849537 2.695016 -0.354480 8 7 0 -3.718470 3.485796 0.630258 9 7 0 8.607259 0.942479 -1.740262 10 6 0 -1.496283 -0.218686 -0.105507 11 6 0 -0.874467 -1.586283 0.302040 12 6 0 -1.374052 0.792759 1.062281 13 6 0 -2.971538 -0.418619 -0.465977 14 6 0 -0.802692 -2.538972 -0.892612 15 6 0 0.487233 -1.411455 0.912902 16 6 0 -3.933903 -0.794976 0.471499 17 6 0 -3.418637 -0.215437 -1.772591 18 6 0 2.653125 -0.967878 1.079329 19 6 0 -5.274816 -0.964040 0.165441 20 6 0 -4.753964 -0.374363 -2.131851 21 6 0 -3.251871 2.459106 1.323194 22 6 0 2.408396 -1.240012 2.402971 23 6 0 -5.662023 -0.746214 -1.150346 24 6 0 3.939739 -0.572674 0.493816 25 6 0 -2.830387 3.583197 -0.386467 26 6 0 5.137012 -0.648849 1.222031 27 6 0 3.977533 -0.103099 -0.828213 28 6 0 6.339005 -0.258785 0.653348 29 6 0 5.174323 0.288141 -1.408385 30 6 0 6.362754 0.213471 -0.667788 31 6 0 7.599847 0.615123 -1.259164 32 1 0 -1.534436 -2.011548 1.065249 33 1 0 -0.322341 1.061066 1.186843 34 1 0 -1.753671 0.384203 1.997443 35 1 0 -0.131601 -2.137477 -1.653283 36 1 0 -1.793627 -2.675190 -1.333743 37 1 0 -0.427026 -3.514983 -0.574566 38 1 0 -0.980840 1.219551 -1.284100 39 1 0 -2.686658 0.069161 -2.520301 40 1 0 -5.989029 -1.252748 0.927842 41 1 0 -5.091598 -0.214701 -3.150111 42 1 0 -3.676753 2.036307 2.222525 43 1 0 3.091390 -1.216029 3.240740 44 1 0 -2.896479 4.326356 -1.168946 45 1 0 5.135839 -1.027309 2.239283 46 1 0 3.050998 -0.047952 -1.389658 47 1 0 7.261717 -0.321951 1.221134 48 1 0 5.196958 0.653331 -2.430197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549467 4.266678 6.301179 0.000000 5 N 4.998526 3.459421 6.050408 2.945756 0.000000 6 N 2.562240 5.330731 8.685752 3.058347 4.814224 7 N 5.872978 4.588788 6.345549 2.789693 1.350728 8 N 7.093386 4.630041 5.844628 4.735672 2.188316 9 N 9.346144 12.809359 15.674212 9.416341 11.074360 10 C 3.816999 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594304 2.913393 6.360301 2.408376 1.444506 13 C 4.996796 2.372391 4.137678 2.423330 2.826776 14 C 3.952525 4.121680 6.393145 2.825926 4.996651 15 C 1.749683 4.155503 7.832296 2.984763 4.291442 16 C 5.232142 1.354063 3.594606 3.737409 3.326682 17 C 6.231275 3.618674 3.615665 2.750859 3.594159 18 C 2.537153 6.251124 9.942033 4.299522 5.631081 19 C 6.550695 2.338817 2.347631 4.868723 4.352020 20 C 7.391097 4.115507 2.358297 4.139677 4.562309 21 C 5.881807 3.502208 5.730200 4.167882 1.341102 22 C 1.712962 6.009093 10.139891 5.042692 5.805712 23 C 7.502194 3.595806 1.342267 4.996637 4.856279 24 C 3.976362 7.618528 11.076300 5.078463 6.592782 25 C 7.018112 5.114132 6.190370 3.988365 2.087228 26 C 4.704354 8.721698 12.391804 6.453440 7.744160 27 C 4.966231 8.020041 10.981301 4.777281 6.647906 28 C 6.078596 9.989110 13.478922 7.367901 8.762589 29 C 6.285158 9.380316 12.188465 5.947634 7.806761 30 C 6.760332 10.287808 13.389299 7.153464 8.792973 31 C 8.185127 11.673820 14.635984 8.377104 10.031809 32 H 2.798064 2.367224 6.087571 3.310515 4.052878 33 H 3.247209 3.882279 7.411395 2.563248 2.075267 34 H 3.287768 2.290738 6.384075 3.356400 2.058564 35 H 4.398893 4.967617 6.937219 2.528891 5.178812 36 H 4.822853 3.933503 5.459608 3.119495 5.120608 37 H 3.893289 4.644340 7.088922 3.852117 5.911001 38 H 5.147905 4.565159 6.343343 0.976575 2.467268 39 H 6.424919 4.494973 4.501902 2.330641 3.839631 40 H 6.968556 2.577659 2.611099 5.841445 5.040094 41 H 8.343930 5.199874 2.600570 4.761987 5.375716 42 H 5.775834 3.076390 5.748165 4.832371 2.128835 43 H 2.450049 6.819384 11.102008 6.076156 6.608589 44 H 7.961008 6.115239 6.626649 4.581089 3.128377 45 H 4.437414 8.710364 12.648955 6.960798 8.004184 46 H 4.891120 7.384431 10.043437 3.838300 5.967049 47 H 6.783149 10.857403 14.481916 8.412183 9.682619 48 H 7.108837 9.847557 12.289216 6.102615 8.102215 6 7 8 9 10 6 N 0.000000 7 N 5.113608 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602347 10.692818 12.806694 0.000000 10 C 3.188366 2.945579 4.382083 10.300597 0.000000 11 C 2.483038 4.439740 5.824265 10.023410 1.556622 12 C 3.563340 2.419066 3.596580 10.368377 1.549739 13 C 4.629668 3.311501 4.123602 11.727955 1.531760 14 C 3.005469 5.364708 6.864308 10.069070 2.546435 15 C 1.297128 4.891815 6.461493 8.860875 2.528674 16 C 5.499265 4.148116 4.289129 12.852680 2.570416 17 C 5.439414 3.597757 4.422975 12.081555 2.544528 18 C 1.375641 5.978843 7.786790 6.859393 4.379808 19 C 6.830553 5.039002 4.737015 14.141376 3.860864 20 C 6.781785 4.584303 4.858222 13.431667 3.839634 21 C 6.057975 2.199269 1.323619 12.341956 3.506258 22 C 2.314644 6.420122 7.938152 7.768883 4.752062 23 C 7.359678 5.197164 4.985765 14.380963 4.327050 24 C 2.448461 6.701725 8.668216 5.391895 5.480405 25 C 6.427154 1.323615 1.353480 11.816340 4.038946 26 C 3.734124 7.904345 9.791070 4.832195 6.778496 27 C 2.826801 6.481405 8.616018 4.833160 5.522529 28 C 4.869354 8.763154 10.731972 3.509612 7.872053 29 C 4.210897 7.499224 9.667617 3.510463 6.815523 30 C 5.062683 8.584751 10.678208 2.592191 7.890969 31 C 6.457318 9.717781 11.828566 1.163398 9.206832 32 H 3.327860 4.926120 5.931274 10.929370 2.141606 33 H 2.988690 2.716209 4.209845 9.397859 2.164734 34 H 4.010803 3.298573 3.917845 11.028643 2.202754 35 H 2.762649 5.290669 7.049921 9.266141 2.817752 36 H 4.039092 5.459046 6.746856 11.019583 2.762496 37 H 3.254084 6.374642 7.829183 10.141308 3.496985 38 H 3.749030 1.948288 4.036737 9.602942 1.929582 39 H 5.196858 3.505234 4.760677 11.354457 2.707596 40 H 7.575109 5.862131 5.262869 14.999647 4.724601 41 H 7.517906 5.176192 5.465377 13.819747 4.711254 42 H 6.393828 3.227006 2.153619 12.953651 3.906299 43 H 3.358371 7.254973 8.677325 7.739144 5.765311 44 H 7.140336 2.102550 2.149266 12.004708 4.873280 45 H 4.093170 8.329393 10.067565 5.636275 7.080746 46 H 2.450282 5.710578 7.898932 5.654725 4.728209 47 H 5.836454 9.726232 11.636691 3.489861 8.858510 48 H 4.844865 7.624314 9.842464 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069652 1.395225 3.834945 4.485680 17 C 3.557543 3.637758 1.395858 3.607817 4.888574 18 C 3.664766 4.395258 5.858881 4.277798 2.217103 19 C 4.446225 4.371112 2.449747 4.857961 5.827529 20 C 4.737412 4.794628 2.440110 4.672665 6.149490 21 C 4.802080 2.524082 3.400150 5.990748 5.397266 22 C 3.912928 4.498502 6.152174 4.781135 2.437327 23 C 5.073050 5.064667 2.795423 5.185895 6.520191 24 C 4.923491 5.515790 6.979305 5.317816 3.577567 25 C 5.569846 3.465015 4.005094 6.469056 6.135268 26 C 6.153296 6.670661 8.285588 6.582124 4.722030 27 C 5.198000 5.745954 6.965655 5.365461 4.114057 28 C 7.343014 7.795141 9.378947 7.654612 5.969862 29 C 6.559487 7.017125 8.230595 6.631990 5.499619 30 C 7.520443 7.949019 9.357846 7.679200 6.297676 31 C 8.893680 9.271005 10.651383 8.982501 7.708059 32 H 1.094942 2.808890 2.635780 2.155655 2.114348 33 H 2.845377 1.092520 3.455361 4.185109 2.616068 34 H 2.744122 1.088832 2.862894 4.219210 3.069571 35 H 2.163088 4.183809 3.525537 1.090954 2.737768 36 H 2.169414 4.235993 2.689350 1.093208 3.441912 37 H 2.165300 4.704547 4.009215 1.093104 2.733727 38 H 3.224881 2.417079 2.704774 3.783053 3.728840 39 H 3.740339 3.883480 2.130571 3.605698 4.904355 40 H 5.163488 5.049770 3.426916 5.645043 6.478223 41 H 5.619855 5.707834 3.426487 5.375244 7.004545 42 H 4.966309 2.862692 3.708373 6.236785 5.562460 43 H 4.949855 5.359206 7.150854 5.830836 3.498378 44 H 6.419629 4.447749 4.797352 7.182829 6.978974 45 H 6.339491 6.861244 8.568460 6.881863 4.849370 46 H 4.542860 5.128340 6.104221 4.615534 3.705916 47 H 8.284972 8.708864 10.371846 8.626574 6.868453 48 H 7.024471 7.442783 8.469449 6.967837 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750252 0.000000 19 C 1.385749 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432143 4.094494 6.831740 4.141332 4.714040 22 C 6.644802 7.241504 1.373309 8.007150 8.521347 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876812 7.707783 1.467784 9.228707 9.083718 25 C 4.595895 4.086196 7.275283 5.192032 4.733793 26 C 9.103085 9.074951 2.508354 10.470047 10.447740 27 C 8.047283 7.457063 2.478027 9.345294 8.832445 28 C 10.288499 10.054782 3.777564 11.645440 11.437861 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408463 9.852927 4.267242 11.726630 11.228110 31 C 11.747807 11.061665 5.696008 13.049146 12.424062 32 H 2.755001 3.850917 4.315681 3.987151 4.823607 33 H 4.123104 4.469313 3.602995 5.447139 5.719568 34 H 2.910736 4.164714 4.700096 4.191951 5.160257 35 H 4.557906 3.809603 4.073061 5.580087 4.970295 36 H 3.372667 2.980542 5.339609 4.158637 3.833324 37 H 4.559701 4.612158 4.325557 5.527747 5.568754 38 H 3.982590 2.870656 4.855548 5.030652 4.182787 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338919 4.593248 7.099252 3.973346 5.092377 43 H 7.563116 8.277386 2.219313 8.917083 9.545822 44 H 5.476801 4.611391 7.992607 5.951921 5.145309 45 H 9.243336 9.483319 2.740966 10.615393 10.832422 46 H 7.267103 6.483121 2.664670 8.519197 7.846962 47 H 11.230655 11.092506 4.655797 12.597278 12.474848 48 H 9.689688 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711827 8.831849 0.000000 24 C 7.848492 2.536775 9.743061 0.000000 25 C 2.089060 7.647820 5.229290 7.992545 0.000000 26 C 8.946674 3.031409 11.056980 1.403410 9.163893 27 C 7.966036 3.767667 9.666354 1.403456 7.754463 28 C 9.991023 4.412899 12.145599 2.424965 9.995989 29 C 9.120052 4.950964 10.888658 2.425607 8.716484 30 C 10.072135 5.213361 12.072661 2.799705 9.795307 31 C 11.306133 6.618453 13.332002 4.228497 10.879377 32 H 4.796130 4.234464 4.852516 5.688891 5.923524 33 H 3.248885 3.772380 6.102533 4.616787 3.889312 34 H 2.646590 4.486126 5.144088 5.965855 4.132300 35 H 6.302704 4.869315 5.724869 4.861528 6.450921 36 H 5.962112 5.803427 4.326555 6.374326 6.414016 37 H 6.875390 4.699026 5.950025 5.372826 7.496378 38 H 3.673154 5.579504 5.078936 5.530385 3.132633 39 H 4.561113 7.205006 3.375561 7.307941 4.113678 40 H 4.628844 8.526013 2.163879 9.961492 5.923748 41 H 5.526690 9.388178 2.146381 9.745327 5.212948 42 H 1.080777 6.913455 4.802080 8.234451 3.148975 43 H 7.577635 1.081162 9.804315 2.946047 8.441365 44 H 3.134277 8.478487 5.777504 8.573166 1.081169 45 H 9.129512 2.740617 11.320885 2.164256 9.571420 46 H 7.305550 4.027156 8.744231 2.147713 6.984435 47 H 10.875671 5.078809 13.146367 3.409895 10.940069 48 H 9.419739 5.892397 11.023348 3.410798 8.786308 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811002 6.132631 8.076689 7.510983 8.385686 33 H 5.720978 4.889238 6.811766 6.127474 6.989176 34 H 7.010704 6.408470 8.228695 7.720491 8.544528 35 H 6.183990 4.658800 7.121712 5.839214 6.976734 36 H 7.659751 6.338571 8.713624 7.572266 8.678387 37 H 6.511606 5.577224 7.608534 6.821592 7.746689 38 H 6.870206 5.151960 7.714876 6.226476 7.437770 39 H 8.702321 6.877810 9.572993 7.942249 9.238208 40 H 11.146301 10.185174 12.371084 11.508810 12.540430 41 H 11.132321 9.362307 12.046864 10.424758 11.728062 42 H 9.267875 8.513058 10.394478 9.725283 10.605110 43 H 2.929411 4.310480 4.261211 5.311827 5.293571 44 H 9.747124 8.184633 10.470838 9.027866 10.143983 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303185 3.305285 0.000000 34 H 9.906922 2.580053 1.778741 0.000000 35 H 8.216291 3.061734 4.281748 4.724170 0.000000 36 H 9.953344 2.502551 4.741058 4.523083 1.775829 37 H 9.053019 2.485089 4.904461 4.855808 1.774381 38 H 8.601985 4.033101 2.562088 3.473269 3.482404 39 H 10.377896 4.302689 4.507414 4.623822 3.485583 40 H 13.889906 4.520847 6.126350 4.664967 6.461765 41 H 12.858346 5.800976 6.571343 6.164232 5.526222 42 H 11.887120 4.723763 3.643599 2.545261 6.708984 43 H 6.627853 5.173381 4.588814 5.251775 5.931964 44 H 11.133475 6.856808 4.778917 5.183879 7.047005 45 H 4.583454 6.843950 5.938070 7.036775 6.643077 46 H 4.598775 5.559539 4.387219 5.894409 3.816353 47 H 2.672886 8.958311 7.709205 9.076261 8.137540 48 H 2.673323 8.039364 6.611497 8.245463 6.065125 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978956 4.819332 0.000000 39 H 3.120398 4.662393 2.400292 0.000000 40 H 4.973882 6.189572 6.007237 4.954067 0.000000 41 H 4.497756 6.267656 4.736814 2.502194 4.302630 42 H 6.196080 7.014361 4.497939 5.229182 4.223826 43 H 6.849703 5.676355 6.556621 8.259972 9.370424 44 H 7.089788 8.242456 3.651736 4.471454 6.714670 45 H 7.968659 6.712060 7.407859 9.222112 11.204168 46 H 5.511432 4.978085 4.227697 5.849168 9.409804 47 H 9.698679 8.516852 8.751695 10.635857 13.286634 48 H 7.819817 7.242058 6.308671 7.905743 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994501 0.000000 43 H 10.431055 7.577744 0.000000 44 H 5.418927 4.165960 9.274586 0.000000 45 H 11.589062 9.329941 2.284361 10.236987 0.000000 46 H 8.332398 7.915468 4.775628 7.386188 4.298246 47 H 13.104337 11.234513 4.719090 11.424018 2.460389 48 H 10.350175 10.114504 6.331465 8.976948 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8219324317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7676451301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 4.15D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000918 -0.000000888 -0.000001069 2 9 0.000000631 -0.000000923 0.000000708 3 9 -0.000000743 0.000000893 0.000002105 4 8 -0.000000370 0.000000666 0.000000460 5 7 0.000000310 -0.000000417 0.000001927 6 7 0.000000275 0.000000084 -0.000001157 7 7 -0.000000354 -0.000000277 0.000002078 8 7 0.000000026 -0.000000555 0.000003027 9 7 -0.000000629 0.000000843 -0.000002709 10 6 -0.000000266 0.000000088 0.000000595 11 6 0.000000071 -0.000000176 -0.000000723 12 6 0.000000484 -0.000000530 0.000000983 13 6 -0.000000288 0.000000266 0.000000805 14 6 -0.000000424 0.000000499 -0.000001093 15 6 0.000000321 -0.000001206 -0.000000933 16 6 0.000000452 -0.000000196 0.000001143 17 6 -0.000000541 0.000001039 0.000001357 18 6 0.000000478 -0.000000449 -0.000001275 19 6 -0.000000008 -0.000000051 0.000001521 20 6 -0.000000755 0.000001280 0.000001525 21 6 0.000000886 -0.000000530 0.000002647 22 6 0.000000998 -0.000001783 -0.000001813 23 6 -0.000000337 0.000000728 0.000001809 24 6 0.000000143 -0.000000330 -0.000001743 25 6 0.000000176 0.000000709 0.000003627 26 6 0.000000375 -0.000000809 -0.000002366 27 6 -0.000000302 0.000000388 -0.000001398 28 6 0.000000180 -0.000000504 -0.000002494 29 6 -0.000000541 0.000000694 -0.000001824 30 6 -0.000000219 0.000000290 -0.000002260 31 6 -0.000000435 0.000000581 -0.000002548 32 1 0.000000400 -0.000000595 -0.000000459 33 1 0.000000505 -0.000000651 0.000000771 34 1 0.000000744 -0.000001139 0.000000889 35 1 -0.000000652 0.000000929 -0.000001128 36 1 -0.000000519 0.000000745 -0.000000790 37 1 -0.000000236 0.000000300 -0.000001801 38 1 -0.000000463 0.000000773 0.000001072 39 1 -0.000000984 0.000001443 0.000001086 40 1 0.000000339 -0.000000458 0.000001630 41 1 -0.000001197 0.000001832 0.000001824 42 1 0.000000843 -0.000001229 0.000002590 43 1 0.000001172 -0.000001914 -0.000001923 44 1 -0.000000398 0.000000685 0.000003541 45 1 0.000000867 -0.000001369 -0.000002520 46 1 -0.000000516 0.000000749 -0.000001200 47 1 0.000000487 -0.000000824 -0.000002893 48 1 -0.000000905 0.000001299 -0.000001598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003627 RMS 0.000001217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000070 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= 1.87D-10 DEPred=-9.22D-12 R=-2.03D+01 Trust test=-2.03D+01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-1.00211890D-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= 2.05009166D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.497749D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641746 2.626067 2 9 0 -3.561105 -1.002400 1.756601 3 9 0 -6.955655 -0.902765 -1.472361 4 8 0 -0.769955 0.268939 -1.209493 5 7 0 -2.130613 1.985612 0.760054 6 7 0 1.554261 -1.071635 0.258288 7 7 0 -1.849549 2.695011 -0.354496 8 7 0 -3.718473 3.485805 0.630248 9 7 0 8.607266 0.942466 -1.740261 10 6 0 -1.496286 -0.218686 -0.105507 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374060 0.792764 1.062277 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892602 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794983 0.471499 17 6 0 -3.418638 -0.215445 -1.772592 18 6 0 2.653126 -0.967868 1.079332 19 6 0 -5.274815 -0.964052 0.165441 20 6 0 -4.753964 -0.374376 -2.131852 21 6 0 -3.251874 2.459117 1.323188 22 6 0 2.408397 -1.239987 2.402977 23 6 0 -5.662023 -0.746228 -1.150346 24 6 0 3.939742 -0.572672 0.493817 25 6 0 -2.830393 3.583199 -0.386480 26 6 0 5.137022 -0.648905 1.222012 27 6 0 3.977528 -0.103044 -0.828194 28 6 0 6.339017 -0.258845 0.653330 29 6 0 5.174319 0.288192 -1.408366 30 6 0 6.362759 0.213465 -0.667787 31 6 0 7.599853 0.615113 -1.259164 32 1 0 -1.534432 -2.011542 1.065258 33 1 0 -0.322350 1.061074 1.186842 34 1 0 -1.753681 0.384212 1.997440 35 1 0 -0.131602 -2.137479 -1.653276 36 1 0 -1.793624 -2.675199 -1.333728 37 1 0 -0.427016 -3.514981 -0.574552 38 1 0 -0.980845 1.219548 -1.284105 39 1 0 -2.686660 0.069155 -2.520302 40 1 0 -5.989026 -1.252762 0.927842 41 1 0 -5.091599 -0.214716 -3.150112 42 1 0 -3.676754 2.036325 2.222522 43 1 0 3.091390 -1.215992 3.240745 44 1 0 -2.896487 4.326355 -1.168962 45 1 0 5.135854 -1.027412 2.239248 46 1 0 3.050987 -0.047854 -1.389625 47 1 0 7.261735 -0.322058 1.221100 48 1 0 5.196949 0.653424 -2.430163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058349 4.814231 7 N 5.872964 4.588790 6.345544 2.789690 1.350727 8 N 7.093372 4.630056 5.844643 4.735677 2.188317 9 N 9.346142 12.809363 15.674219 9.416349 11.074375 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594291 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952532 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984761 4.291443 16 C 5.232137 1.354063 3.594606 3.737409 3.326684 17 C 6.231271 3.618673 3.615665 2.750860 3.594155 18 C 2.537152 6.251124 9.942035 4.299523 5.631088 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881793 3.502224 5.730213 4.167887 1.341102 22 C 1.712962 6.009093 10.139892 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618529 11.076303 5.078466 6.592792 25 C 7.018097 5.114142 6.190379 3.988368 2.087227 26 C 4.704354 8.721706 12.391809 6.453451 7.744199 27 C 4.966228 8.020037 10.981302 4.777275 6.647887 28 C 6.078595 9.989119 13.478928 7.367913 8.762626 29 C 6.285155 9.380313 12.188468 5.947631 7.806748 30 C 6.760330 10.287811 13.389304 7.153470 8.792986 31 C 8.185125 11.673824 14.635991 8.377111 10.031823 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563250 2.075267 34 H 3.287759 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967610 6.937214 2.528889 5.178810 36 H 4.822857 3.933495 5.459607 3.119500 5.120610 37 H 3.893300 4.644336 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839626 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775821 3.076411 5.748182 4.832377 2.128835 43 H 2.450050 6.819384 11.102008 6.076152 6.608586 44 H 7.960993 6.115248 6.626657 4.581092 3.128377 45 H 4.437415 8.710377 12.648959 6.960813 8.004241 46 H 4.891117 7.384420 10.043436 3.838281 5.967000 47 H 6.783149 10.857416 14.481924 8.412199 9.682670 48 H 7.108834 9.847550 12.289218 6.102606 8.102183 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602347 10.692836 12.806706 0.000000 10 C 3.188370 2.945576 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368389 1.549739 13 C 4.629670 3.311497 4.123614 11.727962 1.531760 14 C 3.005468 5.364706 6.864316 10.069071 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289144 12.852685 2.570415 17 C 5.439417 3.597748 4.422985 12.081563 2.544528 18 C 1.375640 5.978849 7.786794 6.859392 4.379810 19 C 6.830554 5.039000 4.737032 14.141382 3.860864 20 C 6.781788 4.584295 4.858234 13.431675 3.839634 21 C 6.057983 2.199269 1.323619 12.341967 3.506264 22 C 2.314645 6.420122 7.938149 7.768880 4.752062 23 C 7.359680 5.197159 4.985781 14.380970 4.327049 24 C 2.448461 6.701737 8.668224 5.391894 5.480410 25 C 6.427161 1.323615 1.353480 11.816355 4.038950 26 C 3.734119 7.904387 9.791109 4.832196 6.778508 27 C 2.826807 6.481383 8.615992 4.833160 5.522525 28 C 4.869351 8.763195 10.732010 3.509612 7.872065 29 C 4.210901 7.499209 9.667597 3.510463 6.815522 30 C 5.062683 8.584767 10.678218 2.592191 7.890976 31 C 6.457319 9.717798 11.828578 1.163398 9.206839 32 H 3.327859 4.926118 5.931281 10.929370 2.141607 33 H 2.988700 2.716212 4.209842 9.397874 2.164734 34 H 4.010812 3.298573 3.917844 11.028657 2.202753 35 H 2.762650 5.290664 7.049925 9.266145 2.817750 36 H 4.039092 5.459046 6.746868 11.019586 2.762498 37 H 3.254078 6.374639 7.829192 10.141300 3.496985 38 H 3.749034 1.948284 4.036741 9.602954 1.929583 39 H 5.196862 3.505223 4.760683 11.354466 2.707597 40 H 7.575110 5.862130 5.262888 14.999652 4.724600 41 H 7.517909 5.176183 5.465387 13.819755 4.711254 42 H 6.393836 3.227006 2.153618 12.953660 3.906307 43 H 3.358371 7.254969 8.677317 7.739137 5.765309 44 H 7.140343 2.102550 2.149265 12.004725 4.873284 45 H 4.093161 8.329453 10.067627 5.636276 7.080762 46 H 2.450293 5.710521 7.898875 5.654725 4.728196 47 H 5.836449 9.726289 11.636747 3.489862 8.858526 48 H 4.844871 7.624277 9.842421 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827528 20 C 4.737413 4.794626 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400161 5.990755 5.397269 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979308 5.317814 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135270 26 C 6.153291 6.670691 8.285596 6.582105 4.722027 27 C 5.198006 5.745942 6.965653 5.365479 4.114060 28 C 7.343011 7.795170 9.378957 7.654596 5.969859 29 C 6.559493 7.017117 8.230595 6.632005 5.499622 30 C 7.520444 7.949030 9.357852 7.679199 6.297676 31 C 8.893682 9.271017 10.651389 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605703 4.904357 40 H 5.163486 5.049769 3.426916 5.645039 6.478222 41 H 5.619857 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862693 3.708387 6.236794 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797358 7.182834 6.978976 45 H 6.339481 6.861288 8.568471 6.881830 4.849363 46 H 4.542871 5.128304 6.104213 4.615574 3.705923 47 H 8.284966 8.708904 10.371858 8.626550 6.868449 48 H 7.024479 7.442762 8.469445 6.967865 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432158 4.094502 6.831744 4.141347 4.714049 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707787 1.467783 9.228709 9.083721 25 C 4.595905 4.086201 7.275288 5.192042 4.733799 26 C 9.103092 9.074958 2.508353 10.470054 10.447746 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288507 10.054790 3.777563 11.645447 11.437868 29 C 9.363058 8.615406 3.758024 10.640930 9.976635 30 C 10.408467 9.852933 4.267242 11.726634 11.228116 31 C 11.747812 11.061672 5.696007 13.049151 12.424069 32 H 2.755000 3.850921 4.315680 3.987151 4.823610 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910732 4.164710 4.700106 4.191947 5.160252 35 H 4.557900 3.809600 4.073064 5.580080 4.970291 36 H 3.372662 2.980547 5.339609 4.158633 3.833328 37 H 4.559700 4.612162 4.325552 5.527747 5.568758 38 H 3.982591 2.870655 4.855550 5.030653 4.182786 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414480 41 H 3.846172 2.167109 8.856422 3.404110 1.084593 42 H 3.338939 4.593259 7.099257 3.973367 5.092390 43 H 7.563115 8.277385 2.219312 8.917083 9.545821 44 H 5.476810 4.611394 7.992611 5.951930 5.145313 45 H 9.243346 9.483326 2.740964 10.615400 10.832427 46 H 7.267095 6.483117 2.664671 8.519192 7.846960 47 H 11.230666 11.092516 4.655796 12.597288 12.474857 48 H 9.689684 8.684220 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848499 2.536774 9.743063 0.000000 25 C 2.089060 7.647818 5.229298 7.992554 0.000000 26 C 8.946710 3.031411 11.056986 1.403410 9.163933 27 C 7.966013 3.767662 9.666354 1.403456 7.754437 28 C 9.991057 4.412899 12.145606 2.424964 9.996029 29 C 9.120035 4.950959 10.888659 2.425607 8.716464 30 C 10.072145 5.213358 12.072666 2.799705 9.795320 31 C 11.306143 6.618451 13.332008 4.228497 10.879392 32 H 4.796137 4.234464 4.852518 5.688890 5.923529 33 H 3.248881 3.772379 6.102532 4.616799 3.889311 34 H 2.646589 4.486131 5.144083 5.965867 4.132300 35 H 6.302708 4.869320 5.724864 4.861530 6.450922 36 H 5.962122 5.803428 4.326554 6.374325 6.414025 37 H 6.875398 4.699026 5.950027 5.372818 7.496383 38 H 3.673157 5.579502 5.078936 5.530392 3.132636 39 H 4.561118 7.205007 3.375561 7.307945 4.113680 40 H 4.628860 8.526013 2.163880 9.961493 5.923759 41 H 5.526698 9.388179 2.146381 9.745330 5.212952 42 H 1.080777 6.913454 4.802097 8.234458 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441358 44 H 3.134276 8.478485 5.777511 8.573175 1.081169 45 H 9.129569 2.740624 11.320890 2.164255 9.571483 46 H 7.305499 4.027150 8.744228 2.147713 6.984374 47 H 10.875722 5.078811 13.146375 3.409895 10.940128 48 H 9.419702 5.892391 11.023349 3.410798 8.786265 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428793 32 H 6.810995 6.132636 8.076684 7.510988 8.385686 33 H 5.721015 4.889222 6.811801 6.127464 6.989190 34 H 7.010735 6.408461 8.228725 7.720487 8.544541 35 H 6.183974 4.658824 7.121700 5.839235 6.976737 36 H 7.659734 6.338591 8.713610 7.572284 8.678389 37 H 6.511571 5.577244 7.608503 6.821608 7.746680 38 H 6.870228 5.151948 7.714899 6.226468 7.437780 39 H 8.702329 6.877811 9.573002 7.942252 9.238215 40 H 11.146306 10.185172 12.371091 11.508809 12.540433 41 H 11.132326 9.362309 12.046870 10.424762 11.728068 42 H 9.267909 8.513037 10.394510 9.725266 10.605118 43 H 2.929416 4.310470 4.261212 5.311816 5.293565 44 H 9.747166 8.184607 10.470881 9.027845 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303200 3.305283 0.000000 34 H 9.906936 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053010 2.485091 4.904462 4.855810 1.774381 38 H 8.601996 4.033102 2.562090 3.473269 3.482402 39 H 10.377904 4.302693 4.507414 4.623818 3.485582 40 H 13.889910 4.520846 6.126348 4.664962 6.461758 41 H 12.858353 5.800980 6.571343 6.164227 5.526219 42 H 11.887129 4.723773 3.643594 2.545260 6.708990 43 H 6.627847 5.173381 4.588809 5.251778 5.931970 44 H 11.133491 6.856812 4.778918 5.183879 7.047006 45 H 4.583455 6.843937 5.938125 7.036821 6.643048 46 H 4.598774 5.559550 4.387175 5.894381 3.816401 47 H 2.672886 8.958303 7.709252 9.076301 8.137520 48 H 2.673323 8.039372 6.611472 8.245447 6.065159 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120409 4.662399 2.400290 0.000000 40 H 4.973875 6.189571 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196092 7.014372 4.497942 5.229190 4.223848 43 H 6.849705 5.676357 6.556616 8.259971 9.370424 44 H 7.089796 8.242461 3.651738 4.471454 6.714680 45 H 7.968627 6.712004 7.407891 9.222120 11.204175 46 H 5.511472 4.978135 4.227660 5.849164 9.409798 47 H 9.698656 8.516808 8.751726 10.635868 13.286643 48 H 7.819847 7.242091 6.308651 7.905744 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577738 0.000000 44 H 5.418929 4.165960 9.274578 0.000000 45 H 11.589066 9.329996 2.284380 10.237051 0.000000 46 H 8.332398 7.915422 4.775616 7.386125 4.298246 47 H 13.104345 11.234560 4.719095 11.424080 2.460390 48 H 10.350179 10.114470 6.331453 8.976901 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485892 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215562245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672689405 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2451 946. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 49. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3342 2802. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001027 -0.000001774 -0.000001182 2 9 0.000000669 -0.000000967 0.000000876 3 9 -0.000000411 0.000000934 0.000002201 4 8 -0.000000485 0.000000668 0.000000510 5 7 0.000000350 -0.000000421 0.000001948 6 7 -0.000000050 -0.000000334 -0.000001236 7 7 0.000000002 0.000000458 0.000002300 8 7 0.000000435 -0.000000234 0.000003593 9 7 -0.000000634 0.000000835 -0.000002718 10 6 0.000000130 0.000000080 0.000000340 11 6 0.000000045 -0.000000157 -0.000000391 12 6 0.000000371 -0.000000574 0.000001024 13 6 -0.000000095 0.000000263 0.000000999 14 6 -0.000000315 0.000000540 -0.000001118 15 6 0.000000419 -0.000000258 -0.000001047 16 6 -0.000000019 -0.000000215 0.000001002 17 6 -0.000000739 0.000001022 0.000001124 18 6 0.000000283 -0.000000750 -0.000001675 19 6 0.000000165 -0.000000018 0.000001500 20 6 -0.000000810 0.000001247 0.000001677 21 6 0.000000315 -0.000000807 0.000002712 22 6 0.000000847 -0.000001238 -0.000001410 23 6 -0.000000563 0.000000699 0.000001703 24 6 0.000000258 -0.000000340 -0.000001805 25 6 -0.000000150 0.000000066 0.000002818 26 6 0.000000527 -0.000000784 -0.000002229 27 6 -0.000000329 0.000000417 -0.000001655 28 6 0.000000317 -0.000000430 -0.000002542 29 6 -0.000000484 0.000000686 -0.000001764 30 6 -0.000000226 0.000000258 -0.000002278 31 6 -0.000000502 0.000000572 -0.000002469 32 1 0.000000393 -0.000000604 -0.000000554 33 1 0.000000483 -0.000000708 0.000000734 34 1 0.000000798 -0.000001097 0.000000930 35 1 -0.000000654 0.000000909 -0.000001126 36 1 -0.000000545 0.000000772 -0.000000789 37 1 -0.000000266 0.000000335 -0.000001772 38 1 -0.000000472 0.000000671 0.000001081 39 1 -0.000000912 0.000001448 0.000001073 40 1 0.000000338 -0.000000439 0.000001561 41 1 -0.000001188 0.000001829 0.000001844 42 1 0.000000915 -0.000001206 0.000002542 43 1 0.000001242 -0.000001869 -0.000001771 44 1 -0.000000344 0.000000680 0.000003562 45 1 0.000000830 -0.000001322 -0.000002499 46 1 -0.000000520 0.000000688 -0.000001130 47 1 0.000000452 -0.000000789 -0.000002929 48 1 -0.000000900 0.000001254 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003593 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000048 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -1.78D-10 DEPred=-2.50D-11 R= 7.12D+00 Trust test= 7.12D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-4.34604178D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90204 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05219 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00000 -0.00000 1.88129 D64 -1.24755 -0.00000 0.00000 -0.00000 -0.00000 -1.24755 D65 -2.23666 -0.00000 0.00000 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0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00005 -0.00005 -2.96457 D90 0.17933 -0.00000 0.00000 -0.00005 -0.00005 0.17928 D91 0.19234 -0.00000 0.00000 -0.00005 -0.00005 0.19230 D92 -2.94699 -0.00000 0.00000 -0.00005 -0.00005 -2.94704 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000202 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.526619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641754 2.626063 2 9 0 -3.561110 -1.002403 1.756596 3 9 0 -6.955649 -0.902756 -1.472376 4 8 0 -0.769952 0.268950 -1.209484 5 7 0 -2.130617 1.985609 0.760073 6 7 0 1.554262 -1.071638 0.258285 7 7 0 -1.849551 2.695017 -0.354471 8 7 0 -3.718484 3.485794 0.630270 9 7 0 8.607267 0.942451 -1.740273 10 6 0 -1.496285 -0.218682 -0.105502 11 6 0 -0.874465 -1.586278 0.302043 12 6 0 -1.374062 0.792760 1.062289 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802687 -2.538965 -0.892611 15 6 0 0.487236 -1.411447 0.912905 16 6 0 -3.933904 -0.794982 0.471494 17 6 0 -3.418632 -0.215435 -1.772593 18 6 0 2.653127 -0.967870 1.079330 19 6 0 -5.274815 -0.964049 0.165430 20 6 0 -4.753957 -0.374364 -2.131859 21 6 0 -3.251884 2.459104 1.323204 22 6 0 2.408396 -1.239989 2.402974 23 6 0 -5.662019 -0.746221 -1.150357 24 6 0 3.939743 -0.572674 0.493814 25 6 0 -2.830402 3.583199 -0.386455 26 6 0 5.137016 -0.648852 1.222028 27 6 0 3.977537 -0.103103 -0.828216 28 6 0 6.339010 -0.258795 0.653343 29 6 0 5.174328 0.288130 -1.408391 30 6 0 6.362761 0.213457 -0.667795 31 6 0 7.599855 0.615101 -1.259173 32 1 0 -1.534432 -2.011546 1.065252 33 1 0 -0.322352 1.061071 1.186855 34 1 0 -1.753682 0.384202 1.997449 35 1 0 -0.131601 -2.137465 -1.653283 36 1 0 -1.793623 -2.675187 -1.333739 37 1 0 -0.427015 -3.514974 -0.574567 38 1 0 -0.980844 1.219558 -1.284092 39 1 0 -2.686652 0.069168 -2.520300 40 1 0 -5.989030 -1.252761 0.927828 41 1 0 -5.091588 -0.214700 -3.150119 42 1 0 -3.676765 2.036302 2.222534 43 1 0 3.091389 -1.215996 3.240744 44 1 0 -2.896495 4.326360 -1.168932 45 1 0 5.135842 -1.027310 2.239281 46 1 0 3.051002 -0.047953 -1.389661 47 1 0 7.261722 -0.321964 1.221128 48 1 0 5.196964 0.653317 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549455 4.266677 6.301179 0.000000 5 N 4.998510 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330737 8.685752 3.058347 4.814237 7 N 5.872962 4.588786 6.345544 2.789693 1.350728 8 N 7.093370 4.630042 5.844632 4.735676 2.188316 9 N 9.346144 12.809370 15.674212 9.416346 11.074387 10 C 3.816990 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121677 6.393141 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291444 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618674 3.615665 2.750859 3.594158 18 C 2.537153 6.251130 9.942033 4.299518 5.631089 19 C 6.550696 2.338817 2.347631 4.868723 4.352018 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881792 3.502211 5.730205 4.167885 1.341102 22 C 1.712961 6.009098 10.139893 5.042682 5.805708 23 C 7.502194 3.595806 1.342267 4.996637 4.856278 24 C 3.976362 7.618536 11.076301 5.078462 6.592797 25 C 7.018095 5.114132 6.190370 3.988368 2.087228 26 C 4.704354 8.721707 12.391805 6.453439 7.744176 27 C 4.966230 8.020050 10.981300 4.777284 6.647926 28 C 6.078596 9.989120 13.478922 7.367902 8.762609 29 C 6.285158 9.380326 12.188464 5.947638 7.806785 30 C 6.760332 10.287818 13.389299 7.153467 8.792996 31 C 8.185127 11.673831 14.635984 8.377109 10.031835 32 H 2.798065 2.367225 6.087576 3.310515 4.052877 33 H 3.247189 3.882279 7.411394 2.563248 2.075267 34 H 3.287757 2.290738 6.384075 3.356400 2.058564 35 H 4.398901 4.967613 6.937209 2.528889 5.178811 36 H 4.822858 3.933496 5.459602 3.119501 5.120608 37 H 3.893301 4.644339 7.088921 3.852117 5.911001 38 H 5.147892 4.565158 6.343340 0.976575 2.467269 39 H 6.424913 4.494973 4.501902 2.330641 3.839630 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761987 5.375715 42 H 5.775820 3.076395 5.748175 4.832374 2.128835 43 H 2.450049 6.819389 11.102009 6.076145 6.608581 44 H 7.960991 6.115239 6.626648 4.581092 3.128377 45 H 4.437414 8.710373 12.648956 6.960795 8.004197 46 H 4.891120 7.384439 10.043436 3.838304 5.967068 47 H 6.783149 10.857413 14.481918 8.412184 9.682639 48 H 7.108837 9.847567 12.289215 6.102621 8.102241 6 7 8 9 10 6 N 0.000000 7 N 5.113619 0.000000 8 N 6.979284 2.255649 0.000000 9 N 7.602347 10.692848 12.806725 0.000000 10 C 3.188371 2.945577 4.382086 10.300605 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563352 2.419066 3.596580 10.368398 1.549739 13 C 4.629670 3.311498 4.123606 11.727960 1.531760 14 C 3.005465 5.364707 6.864310 10.069063 2.546434 15 C 1.297128 4.891816 6.461496 8.860875 2.528674 16 C 5.499269 4.148112 4.289132 12.852687 2.570415 17 C 5.439414 3.597752 4.422981 12.081556 2.544528 18 C 1.375641 5.978849 7.786797 6.859393 4.379809 19 C 6.830556 5.038998 4.737019 14.141381 3.860864 20 C 6.781784 4.584297 4.858228 13.431666 3.839633 21 C 6.057988 2.199269 1.323619 12.341985 3.506261 22 C 2.314645 6.420116 7.938147 7.768883 4.752058 23 C 7.359679 5.197159 4.985770 14.380964 4.327050 24 C 2.448461 6.701740 8.668231 5.391895 5.480409 25 C 6.427166 1.323615 1.353480 11.816372 4.038948 26 C 3.734123 7.904361 9.791086 4.832196 6.778500 27 C 2.826802 6.481425 8.616038 4.833160 5.522536 28 C 4.869354 8.763175 10.731993 3.509612 7.872058 29 C 4.210898 7.499249 9.667642 3.510463 6.815530 30 C 5.062683 8.584776 10.678233 2.592191 7.890976 31 C 6.457319 9.717809 11.828595 1.163398 9.206840 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988706 2.716211 4.209844 9.397885 2.164734 34 H 4.010816 3.298573 3.917844 11.028666 2.202754 35 H 2.762646 5.290666 7.049921 9.266136 2.817750 36 H 4.039089 5.459047 6.746860 11.019577 2.762498 37 H 3.254074 6.374641 7.829186 10.141291 3.496984 38 H 3.749036 1.948288 4.036741 9.602956 1.929582 39 H 5.196856 3.505230 4.760683 11.354456 2.707596 40 H 7.575113 5.862127 5.262873 14.999654 4.724601 41 H 7.517904 5.176187 5.465383 13.819743 4.711254 42 H 6.393841 3.227006 2.153619 12.953679 3.906303 43 H 3.358371 7.254963 8.677314 7.739143 5.765306 44 H 7.140348 2.102550 2.149266 12.004742 4.873282 45 H 4.093169 8.329405 10.067578 5.636275 7.080748 46 H 2.450284 5.710598 7.898952 5.654725 4.728216 47 H 5.836453 9.726253 11.636712 3.489861 8.858516 48 H 4.844866 7.624342 9.842492 3.491385 7.138922 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164654 3.069651 1.395225 3.834942 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395265 5.858882 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515804 6.979307 5.317811 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135270 26 C 6.153295 6.670674 8.285590 6.582119 4.722030 27 C 5.198001 5.745971 6.965659 5.365456 4.114058 28 C 7.343013 7.795158 9.378951 7.654606 5.969862 29 C 6.559488 7.017145 8.230599 6.631984 5.499620 30 C 7.520443 7.949038 9.357850 7.679193 6.297676 31 C 8.893680 9.271026 10.651388 8.982494 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069576 35 H 2.163088 4.183809 3.525530 1.090954 2.737769 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783053 3.728839 39 H 3.740339 3.883480 2.130571 3.605696 4.904352 40 H 5.163489 5.049769 3.426916 5.645039 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966312 2.862692 3.708380 6.236787 5.562464 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419631 4.447749 4.797353 7.182831 6.978976 45 H 6.339490 6.861255 8.568462 6.881859 4.849369 46 H 4.542862 5.128357 6.104225 4.615530 3.705917 47 H 8.284971 8.708880 10.371850 8.626568 6.868453 48 H 7.024472 7.442804 8.469454 6.967831 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750250 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094499 6.831747 4.141336 4.714045 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707782 1.467784 9.228710 9.083716 25 C 4.595896 4.086198 7.275289 5.192032 4.733794 26 C 9.103090 9.074950 2.508354 10.470052 10.447739 27 C 8.047288 7.457062 2.478027 9.345298 8.832443 28 C 10.288505 10.054781 3.777564 11.645445 11.437859 29 C 9.363065 8.615404 3.758024 10.640934 9.976630 30 C 10.408469 9.852927 4.267242 11.726635 11.228109 31 C 11.747814 11.061665 5.696008 13.049151 12.424061 32 H 2.755004 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603004 5.447138 5.719568 34 H 2.910736 4.164714 4.700107 4.191951 5.160257 35 H 4.557899 3.809594 4.073062 5.580078 4.970285 36 H 3.372661 2.980542 5.339608 4.158630 3.833323 37 H 4.559701 4.612157 4.325551 5.527746 5.568753 38 H 3.982589 2.870653 4.855548 5.030650 4.182784 39 H 3.354582 1.084370 6.522730 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404109 1.084593 42 H 3.338927 4.593255 7.099260 3.973355 5.092386 43 H 7.563117 8.277381 2.219313 8.917085 9.545819 44 H 5.476801 4.611392 7.992612 5.951920 5.145308 45 H 9.243341 9.483317 2.740966 10.615397 10.832420 46 H 7.267108 6.483120 2.664670 8.519200 7.846960 47 H 11.230661 11.092505 4.655797 12.597283 12.474847 48 H 9.689694 8.684220 4.627762 10.909233 10.008295 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848507 2.536775 9.743061 0.000000 25 C 2.089060 7.647814 5.229290 7.992560 0.000000 26 C 8.946690 3.031409 11.056982 1.403410 9.163908 27 C 7.966055 3.767666 9.666355 1.403456 7.754483 28 C 9.991043 4.412899 12.145601 2.424965 9.996010 29 C 9.120076 4.950963 10.888658 2.425607 8.716509 30 C 10.072159 5.213360 12.072662 2.799705 9.795333 31 C 11.306159 6.618453 13.332004 4.228497 10.879406 32 H 4.796132 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772374 6.102533 4.616804 3.889312 34 H 2.646589 4.486127 5.144087 5.965871 4.132300 35 H 6.302704 4.869320 5.724859 4.861527 6.450920 36 H 5.962115 5.803429 4.326550 6.374323 6.414020 37 H 6.875393 4.699029 5.950024 5.372816 7.496380 38 H 3.673157 5.579496 5.078934 5.530391 3.132636 39 H 4.561119 7.205000 3.375561 7.307937 4.113681 40 H 4.628848 8.526018 2.163879 9.961497 5.923747 41 H 5.526695 9.388175 2.146381 9.745323 5.212949 42 H 1.080777 6.913452 4.802089 8.234465 3.148975 43 H 7.577627 1.081162 9.804316 2.946047 8.441354 44 H 3.134277 8.478480 5.777503 8.573180 1.081169 45 H 9.129525 2.740618 11.320886 2.164256 9.571433 46 H 7.305569 4.027155 8.744231 2.147713 6.984454 47 H 10.875691 5.078809 13.146369 3.409895 10.940091 48 H 9.419765 5.892396 11.023349 3.410798 8.786337 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132632 8.076688 7.510984 8.385686 33 H 5.720994 4.889259 6.811786 6.127498 6.989199 34 H 7.010720 6.408488 8.228714 7.720511 8.544549 35 H 6.183988 4.658796 7.121709 5.839210 6.976730 36 H 7.659747 6.338569 8.713619 7.572263 8.678383 37 H 6.511594 5.577211 7.608520 6.821577 7.746673 38 H 6.870211 5.151971 7.714885 6.226488 7.437782 39 H 8.702318 6.877807 9.572990 7.942247 9.238206 40 H 11.146307 10.185179 12.371091 11.508815 12.540436 41 H 11.132317 9.362303 12.046860 10.424754 11.728058 42 H 9.267891 8.513076 10.394498 9.725306 10.605132 43 H 2.929412 4.310479 4.261211 5.311825 5.293570 44 H 9.747139 8.184653 10.470859 9.027892 10.144009 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303210 3.305283 0.000000 34 H 9.906944 2.580052 1.778741 0.000000 35 H 8.216286 3.061735 4.281752 4.724171 0.000000 36 H 9.953340 2.502550 4.741061 4.523081 1.775829 37 H 9.053002 2.485090 4.904463 4.855809 1.774381 38 H 8.601999 4.033101 2.562090 3.473270 3.482402 39 H 10.377894 4.302692 4.507414 4.623822 3.485574 40 H 13.889912 4.520850 6.126349 4.664966 6.461757 41 H 12.858342 5.800980 6.571343 6.164232 5.526211 42 H 11.887146 4.723766 3.643596 2.545260 6.708985 43 H 6.627853 5.173382 4.588804 5.251774 5.931970 44 H 11.133505 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843948 5.938082 7.036788 6.643076 46 H 4.598775 5.559541 4.387241 5.894426 3.816349 47 H 2.672886 8.958309 7.709224 9.076279 8.137537 48 H 2.673323 8.039365 6.611522 8.245484 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662392 2.400289 0.000000 40 H 4.973874 6.189572 6.007235 4.954067 0.000000 41 H 4.497756 6.267656 4.736810 2.502194 4.302630 42 H 6.196082 7.014365 4.497942 5.229188 4.223834 43 H 6.849705 5.676360 6.556611 8.259965 9.370429 44 H 7.089792 8.242458 3.651739 4.471455 6.714668 45 H 7.968654 6.712049 7.407863 9.222108 11.204174 46 H 5.511431 4.978074 4.227708 5.849165 9.409808 47 H 9.698673 8.516837 8.751704 10.635854 13.286641 48 H 7.819813 7.242043 6.308686 7.905741 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418926 4.165960 9.274573 0.000000 45 H 11.589059 9.329954 2.284364 10.236999 0.000000 46 H 8.332394 7.915486 4.775626 7.386207 4.298246 47 H 13.104334 11.234533 4.719091 11.424040 2.460389 48 H 10.350171 10.114528 6.331464 8.976978 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216517460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673644431 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 581. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2431. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2264 83. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000910 -0.000001257 -0.000001193 2 9 0.000000655 -0.000000937 0.000000741 3 9 -0.000000693 0.000000899 0.000002124 4 8 -0.000000413 0.000000719 0.000000391 5 7 0.000000264 -0.000000433 0.000001920 6 7 0.000000222 -0.000000049 -0.000001084 7 7 -0.000000119 -0.000000001 0.000002147 8 7 0.000000177 -0.000000396 0.000003197 9 7 -0.000000612 0.000000849 -0.000002717 10 6 -0.000000133 0.000000044 0.000000624 11 6 0.000000159 -0.000000172 -0.000000618 12 6 0.000000483 -0.000000575 0.000000953 13 6 -0.000000220 0.000000319 0.000000839 14 6 -0.000000412 0.000000432 -0.000001095 15 6 0.000000251 -0.000000764 -0.000000876 16 6 0.000000329 -0.000000238 0.000001193 17 6 -0.000000641 0.000001048 0.000001232 18 6 0.000000513 -0.000000567 -0.000001418 19 6 -0.000000048 -0.000000037 0.000001452 20 6 -0.000000816 0.000001245 0.000001598 21 6 0.000000765 -0.000000619 0.000002648 22 6 0.000000967 -0.000001545 -0.000001739 23 6 -0.000000295 0.000000740 0.000001778 24 6 0.000000127 -0.000000358 -0.000001786 25 6 -0.000000034 0.000000402 0.000003414 26 6 0.000000401 -0.000000774 -0.000002343 27 6 -0.000000303 0.000000376 -0.000001442 28 6 0.000000210 -0.000000513 -0.000002486 29 6 -0.000000556 0.000000712 -0.000001771 30 6 -0.000000237 0.000000279 -0.000002280 31 6 -0.000000444 0.000000582 -0.000002542 32 1 0.000000371 -0.000000575 -0.000000504 33 1 0.000000464 -0.000000653 0.000000751 34 1 0.000000752 -0.000001140 0.000000880 35 1 -0.000000643 0.000000929 -0.000001124 36 1 -0.000000531 0.000000748 -0.000000806 37 1 -0.000000252 0.000000303 -0.000001801 38 1 -0.000000430 0.000000758 0.000001109 39 1 -0.000000963 0.000001429 0.000001105 40 1 0.000000355 -0.000000454 0.000001621 41 1 -0.000001191 0.000001830 0.000001840 42 1 0.000000844 -0.000001204 0.000002574 43 1 0.000001228 -0.000001897 -0.000001880 44 1 -0.000000384 0.000000680 0.000003546 45 1 0.000000849 -0.000001376 -0.000002502 46 1 -0.000000509 0.000000743 -0.000001178 47 1 0.000000487 -0.000000818 -0.000002904 48 1 -0.000000902 0.000001286 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003546 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000044 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= 1.62D-10 DEPred=-1.53D-11 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.53712344D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 -0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00001 0.00001 1.94365 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26059 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15680 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95222 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 -0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 -0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05219 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 0.00000 0.00000 1.88129 D64 -1.24755 0.00000 0.00000 0.00000 0.00000 -1.24755 D65 -2.23667 0.00000 0.00000 0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12595 -0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00004 0.00004 -2.96453 D90 0.17928 0.00000 0.00000 0.00004 0.00004 0.17932 D91 0.19230 0.00000 0.00000 0.00004 0.00004 0.19234 D92 -2.94704 0.00000 0.00000 0.00004 0.00004 -2.94700 D93 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.121376D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561105 -1.002401 1.756600 3 9 0 -6.955654 -0.902764 -1.472362 4 8 0 -0.769954 0.268941 -1.209492 5 7 0 -2.130614 1.985611 0.760056 6 7 0 1.554261 -1.071635 0.258288 7 7 0 -1.849549 2.695012 -0.354492 8 7 0 -3.718474 3.485804 0.630251 9 7 0 8.607266 0.942464 -1.740263 10 6 0 -1.496285 -0.218685 -0.105506 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374060 0.792764 1.062279 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538972 -0.892603 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794983 0.471498 17 6 0 -3.418638 -0.215444 -1.772592 18 6 0 2.653127 -0.967869 1.079332 19 6 0 -5.274815 -0.964052 0.165439 20 6 0 -4.753964 -0.374374 -2.131853 21 6 0 -3.251875 2.459116 1.323190 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746228 -1.150347 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830394 3.583200 -0.386477 26 6 0 5.137021 -0.648897 1.222015 27 6 0 3.977530 -0.103054 -0.828197 28 6 0 6.339016 -0.258837 0.653332 29 6 0 5.174321 0.288182 -1.408370 30 6 0 6.362760 0.213464 -0.667788 31 6 0 7.599854 0.615111 -1.259165 32 1 0 -1.534432 -2.011543 1.065257 33 1 0 -0.322350 1.061074 1.186844 34 1 0 -1.753681 0.384210 1.997440 35 1 0 -0.131602 -2.137476 -1.653277 36 1 0 -1.793623 -2.675198 -1.333730 37 1 0 -0.427016 -3.514980 -0.574555 38 1 0 -0.980844 1.219550 -1.284103 39 1 0 -2.686659 0.069157 -2.520301 40 1 0 -5.989027 -1.252762 0.927841 41 1 0 -5.091598 -0.214714 -3.150113 42 1 0 -3.676755 2.036322 2.222524 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896488 4.326356 -1.168958 45 1 0 5.135852 -1.027396 2.239253 46 1 0 3.050990 -0.047870 -1.389631 47 1 0 7.261733 -0.322043 1.221105 48 1 0 5.196952 0.653407 -2.430170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459425 6.050407 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058349 4.814232 7 N 5.872965 4.588790 6.345544 2.789690 1.350728 8 N 7.093372 4.630056 5.844643 4.735677 2.188316 9 N 9.346143 12.809364 15.674219 9.416348 11.074377 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395309 3.813933 12 C 3.594291 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952532 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155501 7.832296 2.984761 4.291443 16 C 5.232137 1.354063 3.594606 3.737410 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251125 9.942035 4.299522 5.631088 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881793 3.502223 5.730212 4.167887 1.341102 22 C 1.712962 6.009093 10.139893 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076303 5.078466 6.592793 25 C 7.018098 5.114142 6.190379 3.988368 2.087227 26 C 4.704354 8.721706 12.391809 6.453450 7.744195 27 C 4.966228 8.020038 10.981302 4.777276 6.647893 28 C 6.078595 9.989118 13.478927 7.367912 8.762623 29 C 6.285156 9.380315 12.188468 5.947632 7.806754 30 C 6.760330 10.287812 13.389304 7.153470 8.792988 31 C 8.185125 11.673825 14.635990 8.377111 10.031825 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247192 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384070 3.356400 2.058564 35 H 4.398901 4.967610 6.937213 2.528889 5.178810 36 H 4.822857 3.933495 5.459607 3.119500 5.120609 37 H 3.893299 4.644336 7.088925 3.852117 5.911001 38 H 5.147894 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839626 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775822 3.076410 5.748182 4.832376 2.128835 43 H 2.450050 6.819384 11.102009 6.076152 6.608587 44 H 7.960993 6.115248 6.626657 4.581092 3.128377 45 H 4.437414 8.710376 12.648958 6.960810 8.004234 46 H 4.891117 7.384423 10.043436 3.838285 5.967011 47 H 6.783149 10.857415 14.481923 8.412197 9.682665 48 H 7.108834 9.847553 12.289218 6.102609 8.102192 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692838 12.806709 0.000000 10 C 3.188370 2.945576 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311497 4.123613 11.727962 1.531760 14 C 3.005467 5.364706 6.864315 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289144 12.852686 2.570415 17 C 5.439417 3.597749 4.422985 12.081563 2.544528 18 C 1.375640 5.978849 7.786795 6.859392 4.379810 19 C 6.830554 5.039000 4.737032 14.141382 3.860864 20 C 6.781787 4.584295 4.858234 13.431674 3.839634 21 C 6.057983 2.199269 1.323619 12.341969 3.506264 22 C 2.314644 6.420122 7.938150 7.768881 4.752061 23 C 7.359680 5.197159 4.985780 14.380969 4.327050 24 C 2.448461 6.701737 8.668225 5.391895 5.480410 25 C 6.427162 1.323615 1.353480 11.816357 4.038950 26 C 3.734120 7.904383 9.791105 4.832196 6.778507 27 C 2.826806 6.481390 8.615999 4.833160 5.522527 28 C 4.869351 8.763192 10.732007 3.509612 7.872064 29 C 4.210901 7.499216 9.667604 3.510463 6.815523 30 C 5.062683 8.584769 10.678220 2.592191 7.890976 31 C 6.457319 9.717800 11.828580 1.163398 9.206839 32 H 3.327859 4.926118 5.931281 10.929370 2.141607 33 H 2.988701 2.716212 4.209842 9.397876 2.164734 34 H 4.010813 3.298573 3.917844 11.028658 2.202753 35 H 2.762650 5.290664 7.049924 9.266144 2.817750 36 H 4.039092 5.459046 6.746867 11.019585 2.762498 37 H 3.254077 6.374639 7.829191 10.141298 3.496985 38 H 3.749034 1.948284 4.036741 9.602954 1.929582 39 H 5.196861 3.505224 4.760683 11.354465 2.707597 40 H 7.575110 5.862130 5.262887 14.999652 4.724600 41 H 7.517908 5.176183 5.465387 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953663 3.906307 43 H 3.358371 7.254970 8.677318 7.739138 5.765309 44 H 7.140343 2.102550 2.149265 12.004727 4.873284 45 H 4.093162 8.329446 10.067619 5.636276 7.080760 46 H 2.450292 5.710534 7.898887 5.654725 4.728199 47 H 5.836449 9.726283 11.636741 3.489862 8.858525 48 H 4.844871 7.624288 9.842432 3.491385 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400161 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469060 6.135270 26 C 6.153292 6.670688 8.285596 6.582108 4.722027 27 C 5.198005 5.745947 6.965654 5.365475 4.114060 28 C 7.343011 7.795168 9.378956 7.654598 5.969860 29 C 6.559492 7.017122 8.230596 6.632002 5.499621 30 C 7.520444 7.949031 9.357852 7.679198 6.297676 31 C 8.893682 9.271019 10.651389 8.982500 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004547 42 H 4.966317 2.862693 3.708387 6.236794 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797358 7.182834 6.978976 45 H 6.339482 6.861283 8.568469 6.881834 4.849364 46 H 4.542870 5.128313 6.104215 4.615567 3.705922 47 H 8.284967 8.708900 10.371857 8.626553 6.868450 48 H 7.024478 7.442769 8.469447 6.967860 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432157 4.094502 6.831745 4.141347 4.714049 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083721 25 C 4.595905 4.086201 7.275288 5.192042 4.733799 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047281 7.457064 2.478026 9.345294 8.832446 28 C 10.288507 10.054789 3.777563 11.645447 11.437867 29 C 9.363060 8.615406 3.758024 10.640931 9.976635 30 C 10.408467 9.852933 4.267242 11.726634 11.228115 31 C 11.747812 11.061671 5.696007 13.049151 12.424068 32 H 2.755000 3.850921 4.315681 3.987151 4.823610 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910732 4.164710 4.700106 4.191947 5.160253 35 H 4.557899 3.809599 4.073064 5.580080 4.970290 36 H 3.372662 2.980547 5.339609 4.158632 3.833328 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870656 4.855550 5.030653 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338938 4.593259 7.099257 3.973366 5.092390 43 H 7.563116 8.277385 2.219312 8.917083 9.545822 44 H 5.476810 4.611394 7.992611 5.951930 5.145313 45 H 9.243345 9.483325 2.740965 10.615399 10.832426 46 H 7.267097 6.483118 2.664671 8.519194 7.846961 47 H 11.230665 11.092515 4.655797 12.597287 12.474856 48 H 9.689686 8.684220 4.627762 10.909228 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848501 2.536774 9.743063 0.000000 25 C 2.089060 7.647818 5.229298 7.992555 0.000000 26 C 8.946707 3.031411 11.056985 1.403410 9.163929 27 C 7.966020 3.767662 9.666355 1.403456 7.754444 28 C 9.991054 4.412899 12.145605 2.424964 9.996026 29 C 9.120041 4.950959 10.888660 2.425607 8.716471 30 C 10.072147 5.213358 12.072665 2.799705 9.795322 31 C 11.306146 6.618451 13.332008 4.228497 10.879393 32 H 4.796137 4.234464 4.852518 5.688890 5.923528 33 H 3.248881 3.772379 6.102532 4.616800 3.889311 34 H 2.646589 4.486131 5.144083 5.965868 4.132300 35 H 6.302708 4.869319 5.724863 4.861530 6.450922 36 H 5.962122 5.803427 4.326554 6.374325 6.414025 37 H 6.875398 4.699025 5.950027 5.372817 7.496383 38 H 3.673157 5.579501 5.078937 5.530391 3.132636 39 H 4.561119 7.205007 3.375561 7.307944 4.113680 40 H 4.628860 8.526014 2.163880 9.961493 5.923759 41 H 5.526698 9.388179 2.146381 9.745330 5.212952 42 H 1.080777 6.913454 4.802097 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441358 44 H 3.134276 8.478485 5.777511 8.573175 1.081169 45 H 9.129562 2.740623 11.320889 2.164255 9.571475 46 H 7.305511 4.027151 8.744229 2.147713 6.984387 47 H 10.875717 5.078810 13.146375 3.409895 10.940122 48 H 9.419712 5.892392 11.023350 3.410798 8.786276 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721012 4.889228 6.811799 6.127470 6.989191 34 H 7.010733 6.408466 8.228723 7.720491 8.544543 35 H 6.183977 4.658819 7.121702 5.839231 6.976736 36 H 7.659736 6.338588 8.713612 7.572281 8.678388 37 H 6.511574 5.577239 7.608505 6.821602 7.746679 38 H 6.870225 5.151951 7.714897 6.226471 7.437780 39 H 8.702328 6.877811 9.573001 7.942252 9.238215 40 H 11.146306 10.185173 12.371090 11.508810 12.540434 41 H 11.132325 9.362309 12.046870 10.424762 11.728068 42 H 9.267906 8.513043 10.394508 9.725273 10.605120 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747161 8.184614 10.470877 9.027852 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305283 0.000000 34 H 9.906937 2.580052 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033101 2.562090 3.473269 3.482402 39 H 10.377904 4.302693 4.507414 4.623819 3.485581 40 H 13.889910 4.520846 6.126348 4.664962 6.461757 41 H 12.858353 5.800980 6.571343 6.164227 5.526218 42 H 11.887132 4.723773 3.643594 2.545260 6.708989 43 H 6.627848 5.173381 4.588810 5.251779 5.931969 44 H 11.133492 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843939 5.938118 7.036816 6.643053 46 H 4.598774 5.559548 4.387186 5.894388 3.816393 47 H 2.672886 8.958304 7.709248 9.076298 8.137523 48 H 2.673323 8.039371 6.611480 8.245453 6.065153 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662398 2.400291 0.000000 40 H 4.973875 6.189571 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736813 2.502194 4.302630 42 H 6.196091 7.014372 4.497942 5.229190 4.223847 43 H 6.849704 5.676357 6.556616 8.259971 9.370424 44 H 7.089796 8.242461 3.651738 4.471454 6.714680 45 H 7.968631 6.712011 7.407886 9.222119 11.204174 46 H 5.511466 4.978124 4.227668 5.849165 9.409800 47 H 9.698659 8.516812 8.751723 10.635867 13.286642 48 H 7.819842 7.242083 6.308657 7.905744 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418930 4.165960 9.274578 0.000000 45 H 11.589066 9.329989 2.284377 10.237043 0.000000 46 H 8.332399 7.915433 4.775618 7.386138 4.298246 47 H 13.104344 11.234556 4.719094 11.424073 2.460390 48 H 10.350179 10.114479 6.331454 8.976913 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215123178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672250370 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.44D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2399. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001064 -0.000001698 -0.000001177 2 9 0.000000663 -0.000000956 0.000000882 3 9 -0.000000470 0.000000928 0.000002183 4 8 -0.000000496 0.000000636 0.000000515 5 7 0.000000328 -0.000000376 0.000002010 6 7 -0.000000005 -0.000000299 -0.000001267 7 7 -0.000000014 0.000000379 0.000002307 8 7 0.000000415 -0.000000263 0.000003585 9 7 -0.000000655 0.000000824 -0.000002707 10 6 0.000000040 0.000000066 0.000000359 11 6 0.000000032 -0.000000161 -0.000000468 12 6 0.000000377 -0.000000595 0.000001022 13 6 -0.000000142 0.000000269 0.000000954 14 6 -0.000000327 0.000000552 -0.000001107 15 6 0.000000405 -0.000000358 -0.000001007 16 6 0.000000070 -0.000000202 0.000000938 17 6 -0.000000662 0.000001022 0.000001219 18 6 0.000000297 -0.000000742 -0.000001593 19 6 0.000000154 -0.000000027 0.000001533 20 6 -0.000000776 0.000001263 0.000001631 21 6 0.000000377 -0.000000791 0.000002623 22 6 0.000000848 -0.000001278 -0.000001430 23 6 -0.000000560 0.000000690 0.000001738 24 6 0.000000262 -0.000000341 -0.000001789 25 6 -0.000000149 0.000000114 0.000002873 26 6 0.000000520 -0.000000777 -0.000002238 27 6 -0.000000322 0.000000404 -0.000001627 28 6 0.000000287 -0.000000445 -0.000002549 29 6 -0.000000475 0.000000694 -0.000001785 30 6 -0.000000230 0.000000260 -0.000002264 31 6 -0.000000477 0.000000583 -0.000002488 32 1 0.000000406 -0.000000605 -0.000000540 33 1 0.000000488 -0.000000696 0.000000740 34 1 0.000000794 -0.000001082 0.000000924 35 1 -0.000000654 0.000000905 -0.000001124 36 1 -0.000000532 0.000000774 -0.000000782 37 1 -0.000000262 0.000000324 -0.000001775 38 1 -0.000000474 0.000000699 0.000001050 39 1 -0.000000928 0.000001454 0.000001073 40 1 0.000000333 -0.000000444 0.000001572 41 1 -0.000001192 0.000001831 0.000001829 42 1 0.000000919 -0.000001206 0.000002545 43 1 0.000001212 -0.000001866 -0.000001803 44 1 -0.000000352 0.000000690 0.000003557 45 1 0.000000840 -0.000001322 -0.000002507 46 1 -0.000000529 0.000000702 -0.000001144 47 1 0.000000455 -0.000000795 -0.000002919 48 1 -0.000000902 0.000001262 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003585 RMS 0.000001209 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 0.000000040 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= -1.86D-10 DEPred=-1.12D-11 R= 1.66D+01 Trust test= 1.66D+01 RLast= 8.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.03234420D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 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0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000170 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.002171D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641747 2.626064 2 9 0 -3.561111 -1.002405 1.756595 3 9 0 -6.955649 -0.902759 -1.472379 4 8 0 -0.769952 0.268952 -1.209482 5 7 0 -2.130620 1.985609 0.760074 6 7 0 1.554262 -1.071637 0.258286 7 7 0 -1.849554 2.695018 -0.354469 8 7 0 -3.718488 3.485794 0.630271 9 7 0 8.607270 0.942444 -1.740275 10 6 0 -1.496285 -0.218681 -0.105502 11 6 0 -0.874464 -1.586276 0.302043 12 6 0 -1.374064 0.792761 1.062290 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802686 -2.538963 -0.892610 15 6 0 0.487236 -1.411445 0.912905 16 6 0 -3.933904 -0.794983 0.471493 17 6 0 -3.418631 -0.215434 -1.772593 18 6 0 2.653128 -0.967868 1.079330 19 6 0 -5.274815 -0.964052 0.165428 20 6 0 -4.753956 -0.374365 -2.131860 21 6 0 -3.251887 2.459103 1.323205 22 6 0 2.408397 -1.239984 2.402975 23 6 0 -5.662018 -0.746223 -1.150359 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583199 -0.386453 26 6 0 5.137017 -0.648854 1.222027 27 6 0 3.977538 -0.103102 -0.828216 28 6 0 6.339012 -0.258799 0.653341 29 6 0 5.174330 0.288129 -1.408392 30 6 0 6.362762 0.213453 -0.667796 31 6 0 7.599857 0.615096 -1.259175 32 1 0 -1.534430 -2.011545 1.065252 33 1 0 -0.322354 1.061073 1.186856 34 1 0 -1.753684 0.384202 1.997449 35 1 0 -0.131601 -2.137463 -1.653283 36 1 0 -1.793621 -2.675187 -1.333738 37 1 0 -0.427013 -3.514972 -0.574567 38 1 0 -0.980845 1.219560 -1.284090 39 1 0 -2.686651 0.069170 -2.520299 40 1 0 -5.989030 -1.252765 0.927826 41 1 0 -5.091587 -0.214700 -3.150120 42 1 0 -3.676768 2.036301 2.222535 43 1 0 3.091389 -1.215990 3.240744 44 1 0 -2.896499 4.326361 -1.168930 45 1 0 5.135843 -1.027313 2.239280 46 1 0 3.051003 -0.047950 -1.389661 47 1 0 7.261724 -0.321971 1.221126 48 1 0 5.196965 0.653317 -2.430205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549454 4.266677 6.301179 0.000000 5 N 4.998508 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058348 4.814239 7 N 5.872959 4.588786 6.345543 2.789693 1.350728 8 N 7.093367 4.630044 5.844633 4.735676 2.188316 9 N 9.346144 12.809373 15.674213 9.416349 11.074394 10 C 3.816989 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594286 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121676 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618673 3.615665 2.750859 3.594158 18 C 2.537153 6.251131 9.942034 4.299519 5.631091 19 C 6.550696 2.338817 2.347631 4.868723 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881789 3.502212 5.730206 4.167886 1.341102 22 C 1.712961 6.009099 10.139893 5.042681 5.805708 23 C 7.502193 3.595806 1.342267 4.996637 4.856278 24 C 3.976362 7.618537 11.076301 5.078463 6.592800 25 C 7.018093 5.114133 6.190371 3.988368 2.087228 26 C 4.704354 8.721708 12.391806 6.453440 7.744181 27 C 4.966230 8.020052 10.981301 4.777285 6.647929 28 C 6.078596 9.989122 13.478923 7.367904 8.762615 29 C 6.285158 9.380328 12.188465 5.947640 7.806789 30 C 6.760332 10.287820 13.389300 7.153469 8.793002 31 C 8.185127 11.673833 14.635985 8.377111 10.031841 32 H 2.798065 2.367225 6.087576 3.310515 4.052877 33 H 3.247186 3.882279 7.411394 2.563248 2.075267 34 H 3.287755 2.290738 6.384075 3.356400 2.058563 35 H 4.398902 4.967612 6.937208 2.528889 5.178811 36 H 4.822859 3.933494 5.459602 3.119502 5.120609 37 H 3.893303 4.644339 7.088922 3.852117 5.911001 38 H 5.147890 4.565158 6.343340 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330641 3.839630 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761987 5.375714 42 H 5.775818 3.076396 5.748175 4.832374 2.128835 43 H 2.450049 6.819390 11.102009 6.076144 6.608581 44 H 7.960988 6.115239 6.626648 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960796 8.004201 46 H 4.891120 7.384440 10.043436 3.838305 5.967070 47 H 6.783149 10.857416 14.481918 8.412186 9.682645 48 H 7.108837 9.847569 12.289216 6.102623 8.102245 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692855 12.806733 0.000000 10 C 3.188372 2.945577 4.382086 10.300608 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368403 1.549739 13 C 4.629671 3.311498 4.123607 11.727962 1.531760 14 C 3.005464 5.364708 6.864311 10.069061 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148112 4.289133 12.852689 2.570415 17 C 5.439414 3.597751 4.422981 12.081557 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379810 19 C 6.830556 5.038998 4.737020 14.141383 3.860864 20 C 6.781785 4.584297 4.858228 13.431667 3.839633 21 C 6.057990 2.199269 1.323619 12.341992 3.506261 22 C 2.314645 6.420116 7.938146 7.768883 4.752058 23 C 7.359679 5.197159 4.985771 14.380966 4.327050 24 C 2.448461 6.701744 8.668235 5.391895 5.480411 25 C 6.427169 1.323615 1.353480 11.816379 4.038948 26 C 3.734123 7.904366 9.791091 4.832196 6.778501 27 C 2.826802 6.481429 8.616041 4.833160 5.522537 28 C 4.869353 8.763181 10.731999 3.509612 7.872060 29 C 4.210898 7.499254 9.667647 3.510463 6.815532 30 C 5.062683 8.584782 10.678239 2.592191 7.890978 31 C 6.457319 9.717815 11.828602 1.163398 9.206842 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988710 2.716211 4.209844 9.397891 2.164734 34 H 4.010818 3.298573 3.917844 11.028671 2.202754 35 H 2.762646 5.290666 7.049921 9.266135 2.817750 36 H 4.039089 5.459047 6.746860 11.019576 2.762498 37 H 3.254072 6.374641 7.829187 10.141287 3.496985 38 H 3.749037 1.948288 4.036741 9.602960 1.929582 39 H 5.196857 3.505229 4.760683 11.354457 2.707596 40 H 7.575114 5.862127 5.262874 14.999655 4.724600 41 H 7.517904 5.176186 5.465383 13.819744 4.711254 42 H 6.393843 3.227006 2.153619 12.953685 3.906303 43 H 3.358371 7.254962 8.677313 7.739143 5.765305 44 H 7.140350 2.102550 2.149266 12.004750 4.873282 45 H 4.093168 8.329410 10.067583 5.636275 7.080750 46 H 2.450284 5.710600 7.898954 5.654725 4.728218 47 H 5.836453 9.726259 11.636719 3.489861 8.858517 48 H 4.844866 7.624346 9.842497 3.491386 7.138923 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395267 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857956 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802084 2.524082 3.400156 5.990750 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515807 6.979308 5.317810 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135270 26 C 6.153295 6.670678 8.285591 6.582118 4.722030 27 C 5.198001 5.745975 6.965660 5.365455 4.114058 28 C 7.343013 7.795162 9.378952 7.654604 5.969861 29 C 6.559489 7.017148 8.230600 6.631983 5.499620 30 C 7.520443 7.949042 9.357852 7.679192 6.297676 31 C 8.893680 9.271031 10.651389 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417081 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049769 3.426916 5.645038 6.478227 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708381 6.236788 5.562464 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419631 4.447749 4.797354 7.182832 6.978976 45 H 6.339489 6.861258 8.568463 6.881857 4.849369 46 H 4.542862 5.128359 6.104226 4.615530 3.705918 47 H 8.284971 8.708885 10.371851 8.626566 6.868452 48 H 7.024472 7.442807 8.469455 6.967831 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750250 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094499 6.831749 4.141337 4.714045 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707782 1.467784 9.228711 9.083717 25 C 4.595897 4.086198 7.275291 5.192033 4.733794 26 C 9.103091 9.074950 2.508354 10.470053 10.447739 27 C 8.047289 7.457063 2.478027 9.345299 8.832444 28 C 10.288507 10.054782 3.777564 11.645446 11.437860 29 C 9.363067 8.615405 3.758024 10.640935 9.976631 30 C 10.408471 9.852928 4.267242 11.726636 11.228109 31 C 11.747816 11.061666 5.696008 13.049152 12.424061 32 H 2.755004 3.850921 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603006 5.447138 5.719568 34 H 2.910736 4.164713 4.700109 4.191951 5.160257 35 H 4.557898 3.809593 4.073062 5.580077 4.970284 36 H 3.372660 2.980543 5.339608 4.158629 3.833323 37 H 4.559700 4.612158 4.325550 5.527746 5.568753 38 H 3.982589 2.870652 4.855549 5.030650 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404109 1.084593 42 H 3.338928 4.593256 7.099262 3.973356 5.092386 43 H 7.563118 8.277381 2.219313 8.917086 9.545818 44 H 5.476802 4.611392 7.992614 5.951921 5.145308 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267109 6.483121 2.664670 8.519201 7.846961 47 H 11.230662 11.092506 4.655797 12.597284 12.474848 48 H 9.689696 8.684221 4.627762 10.909234 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848510 2.536775 9.743062 0.000000 25 C 2.089060 7.647813 5.229291 7.992563 0.000000 26 C 8.946695 3.031410 11.056982 1.403410 9.163913 27 C 7.966059 3.767666 9.666355 1.403456 7.754486 28 C 9.991049 4.412899 12.145602 2.424965 9.996016 29 C 9.120081 4.950963 10.888659 2.425607 8.716514 30 C 10.072165 5.213360 12.072663 2.799705 9.795339 31 C 11.306166 6.618453 13.332005 4.228497 10.879414 32 H 4.796133 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772374 6.102533 4.616808 3.889312 34 H 2.646589 4.486128 5.144087 5.965874 4.132300 35 H 6.302704 4.869320 5.724858 4.861526 6.450920 36 H 5.962115 5.803429 4.326549 6.374322 6.414021 37 H 6.875393 4.699029 5.950024 5.372813 7.496380 38 H 3.673158 5.579496 5.078933 5.530393 3.132637 39 H 4.561118 7.205000 3.375561 7.307938 4.113680 40 H 4.628849 8.526019 2.163879 9.961498 5.923748 41 H 5.526695 9.388175 2.146381 9.745324 5.212949 42 H 1.080777 6.913453 4.802090 8.234469 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441352 44 H 3.134277 8.478479 5.777503 8.573183 1.081169 45 H 9.129530 2.740619 11.320887 2.164256 9.571438 46 H 7.305572 4.027155 8.744231 2.147713 6.984456 47 H 10.875698 5.078809 13.146370 3.409895 10.940097 48 H 9.419769 5.892396 11.023350 3.410798 8.786342 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132632 8.076688 7.510984 8.385686 33 H 5.720999 4.889263 6.811791 6.127503 6.989204 34 H 7.010724 6.408491 8.228718 7.720515 8.544553 35 H 6.183987 4.658796 7.121708 5.839209 6.976728 36 H 7.659746 6.338569 8.713618 7.572262 8.678382 37 H 6.511590 5.577210 7.608516 6.821575 7.746670 38 H 6.870214 5.151973 7.714888 6.226491 7.437785 39 H 8.702318 6.877808 9.572991 7.942248 9.238207 40 H 11.146308 10.185180 12.371092 11.508817 12.540437 41 H 11.132318 9.362303 12.046861 10.424754 11.728059 42 H 9.267895 8.513080 10.394503 9.725310 10.605138 43 H 2.929413 4.310478 4.261211 5.311825 5.293570 44 H 9.747144 8.184657 10.470866 9.027897 10.144016 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303216 3.305283 0.000000 34 H 9.906949 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724171 0.000000 36 H 9.953338 2.502550 4.741061 4.523081 1.775829 37 H 9.052998 2.485091 4.904463 4.855809 1.774381 38 H 8.602002 4.033102 2.562090 3.473270 3.482402 39 H 10.377895 4.302693 4.507413 4.623821 3.485574 40 H 13.889914 4.520850 6.126349 4.664966 6.461755 41 H 12.858342 5.800981 6.571342 6.164231 5.526210 42 H 11.887152 4.723767 3.643596 2.545260 6.708985 43 H 6.627852 5.173382 4.588803 5.251774 5.931971 44 H 11.133513 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843947 5.938087 7.036792 6.643075 46 H 4.598775 5.559541 4.387244 5.894428 3.816350 47 H 2.672886 8.958308 7.709230 9.076284 8.137535 48 H 2.673323 8.039366 6.611527 8.245488 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662393 2.400288 0.000000 40 H 4.973872 6.189572 6.007235 4.954067 0.000000 41 H 4.497757 6.267656 4.736810 2.502194 4.302630 42 H 6.196082 7.014366 4.497942 5.229188 4.223835 43 H 6.849706 5.676361 6.556610 8.259964 9.370429 44 H 7.089793 8.242459 3.651739 4.471455 6.714669 45 H 7.968653 6.712045 7.407865 9.222109 11.204175 46 H 5.511432 4.978073 4.227709 5.849165 9.409809 47 H 9.698672 8.516833 8.751707 10.635855 13.286643 48 H 7.819813 7.242041 6.308689 7.905742 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418926 4.165960 9.274572 0.000000 45 H 11.589060 9.329959 2.284365 10.237004 0.000000 46 H 8.332394 7.915488 4.775626 7.386210 4.298246 47 H 13.104334 11.234539 4.719091 11.424047 2.460389 48 H 10.350171 10.114533 6.331463 8.976983 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215348884 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672475883 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3240 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2791. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 2797 2576. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000909 -0.000001313 -0.000001180 2 9 0.000000671 -0.000000948 0.000000774 3 9 -0.000000630 0.000000905 0.000002141 4 8 -0.000000397 0.000000728 0.000000401 5 7 0.000000282 -0.000000424 0.000001873 6 7 0.000000188 -0.000000077 -0.000001084 7 7 -0.000000139 0.000000071 0.000002147 8 7 0.000000150 -0.000000358 0.000003249 9 7 -0.000000671 0.000000831 -0.000002691 10 6 -0.000000075 0.000000062 0.000000582 11 6 0.000000150 -0.000000168 -0.000000601 12 6 0.000000464 -0.000000578 0.000000962 13 6 -0.000000183 0.000000314 0.000000896 14 6 -0.000000396 0.000000452 -0.000001096 15 6 0.000000286 -0.000000698 -0.000000911 16 6 0.000000239 -0.000000240 0.000001184 17 6 -0.000000703 0.000001042 0.000001159 18 6 0.000000500 -0.000000571 -0.000001478 19 6 -0.000000037 -0.000000030 0.000001427 20 6 -0.000000837 0.000001237 0.000001631 21 6 0.000000728 -0.000000669 0.000002714 22 6 0.000000964 -0.000001524 -0.000001705 23 6 -0.000000317 0.000000742 0.000001764 24 6 0.000000172 -0.000000353 -0.000001792 25 6 0.000000047 0.000000333 0.000003314 26 6 0.000000314 -0.000000797 -0.000002341 27 6 -0.000000352 0.000000354 -0.000001390 28 6 0.000000204 -0.000000576 -0.000002302 29 6 -0.000000728 0.000000716 -0.000001860 30 6 -0.000000336 0.000000251 -0.000002235 31 6 -0.000000109 0.000000688 -0.000002696 32 1 0.000000359 -0.000000580 -0.000000500 33 1 0.000000468 -0.000000659 0.000000749 34 1 0.000000756 -0.000001149 0.000000890 35 1 -0.000000646 0.000000925 -0.000001120 36 1 -0.000000538 0.000000751 -0.000000808 37 1 -0.000000256 0.000000307 -0.000001795 38 1 -0.000000431 0.000000733 0.000001131 39 1 -0.000000953 0.000001425 0.000001099 40 1 0.000000360 -0.000000450 0.000001615 41 1 -0.000001186 0.000001829 0.000001847 42 1 0.000000844 -0.000001201 0.000002580 43 1 0.000001229 -0.000001893 -0.000001871 44 1 -0.000000389 0.000000684 0.000003547 45 1 0.000000860 -0.000001378 -0.000002525 46 1 -0.000000492 0.000000757 -0.000001167 47 1 0.000000534 -0.000000824 -0.000002914 48 1 -0.000000879 0.000001320 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001212 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 0.000000057 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= 2.41D-11 DEPred=-1.00D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 8.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-6.06691598D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004489 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 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2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 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0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.665109D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641752 2.626068 2 9 0 -3.561103 -1.002394 1.756605 3 9 0 -6.955658 -0.902764 -1.472352 4 8 0 -0.769955 0.268930 -1.209498 5 7 0 -2.130608 1.985612 0.760044 6 7 0 1.554259 -1.071636 0.258289 7 7 0 -1.849543 2.695007 -0.354508 8 7 0 -3.718463 3.485810 0.630236 9 7 0 8.607261 0.942483 -1.740254 10 6 0 -1.496285 -0.218689 -0.105509 11 6 0 -0.874467 -1.586282 0.302048 12 6 0 -1.374056 0.792764 1.062271 13 6 0 -2.971540 -0.418626 -0.465977 14 6 0 -0.802691 -2.538980 -0.892597 15 6 0 0.487234 -1.411448 0.912909 16 6 0 -3.933902 -0.794981 0.471502 17 6 0 -3.418640 -0.215451 -1.772591 18 6 0 2.653125 -0.967871 1.079333 19 6 0 -5.274816 -0.964048 0.165447 20 6 0 -4.753968 -0.374381 -2.131849 21 6 0 -3.251866 2.459124 1.323179 22 6 0 2.408397 -1.239994 2.402977 23 6 0 -5.662025 -0.746229 -1.150340 24 6 0 3.939740 -0.572672 0.493818 25 6 0 -2.830384 3.583198 -0.386494 26 6 0 5.137024 -0.648927 1.222006 27 6 0 3.977522 -0.103019 -0.828183 28 6 0 6.339018 -0.258862 0.653325 29 6 0 5.174312 0.288222 -1.408354 30 6 0 6.362756 0.213474 -0.667783 31 6 0 7.599849 0.615126 -1.259158 32 1 0 -1.534434 -2.011542 1.065261 33 1 0 -0.322346 1.061073 1.186834 34 1 0 -1.753677 0.384215 1.997435 35 1 0 -0.131604 -2.137488 -1.653272 36 1 0 -1.793626 -2.675206 -1.333723 37 1 0 -0.427020 -3.514987 -0.574544 38 1 0 -0.980842 1.219540 -1.284112 39 1 0 -2.686663 0.069144 -2.520303 40 1 0 -5.989026 -1.252754 0.927851 41 1 0 -5.091603 -0.214724 -3.150109 42 1 0 -3.676746 2.036335 2.222515 43 1 0 3.091392 -1.215999 3.240744 44 1 0 -2.896477 4.326351 -1.168978 45 1 0 5.135858 -1.027455 2.239234 46 1 0 3.050979 -0.047813 -1.389609 47 1 0 7.261738 -0.322091 1.221089 48 1 0 5.196939 0.653474 -2.430145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766252 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998518 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330729 8.685754 3.058348 4.814225 7 N 5.872970 4.588791 6.345545 2.789689 1.350728 8 N 7.093377 4.630059 5.844647 4.735677 2.188316 9 N 9.346142 12.809358 15.674220 9.416346 11.074360 10 C 3.816995 2.888794 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371544 2.395310 3.813932 12 C 3.594296 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423331 2.826775 14 C 3.952529 4.121675 6.393146 2.825926 4.996651 15 C 1.749683 4.155499 7.832296 2.984763 4.291442 16 C 5.232137 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251121 9.942034 4.299524 5.631084 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139678 4.562305 21 C 5.881798 3.502226 5.730214 4.167887 1.341102 22 C 1.712962 6.009091 10.139892 5.042693 5.805715 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618526 11.076303 5.078465 6.592785 25 C 7.018103 5.114145 6.190382 3.988368 2.087227 26 C 4.704354 8.721705 12.391809 6.453454 7.744202 27 C 4.966227 8.020029 10.981301 4.777268 6.647864 28 C 6.078595 9.989117 13.478928 7.367915 8.762625 29 C 6.285155 9.380306 12.188467 5.947624 7.806724 30 C 6.760329 10.287806 13.389304 7.153468 8.792974 31 C 8.185125 11.673819 14.635991 8.377109 10.031810 32 H 2.798063 2.367218 6.087572 3.310515 4.052878 33 H 3.247198 3.882278 7.411394 2.563250 2.075267 34 H 3.287764 2.290736 6.384069 3.356400 2.058564 35 H 4.398899 4.967611 6.937217 2.528889 5.178810 36 H 4.822855 3.933497 5.459610 3.119499 5.120610 37 H 3.893294 4.644336 7.088927 3.852117 5.911001 38 H 5.147899 4.565161 6.343345 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330642 3.839626 40 H 6.968550 2.577659 2.611100 5.841446 5.040096 41 H 8.343929 5.199874 2.600570 4.761988 5.375711 42 H 5.775826 3.076414 5.748184 4.832377 2.128835 43 H 2.450050 6.819383 11.102008 6.076156 6.608590 44 H 7.960999 6.115250 6.626661 4.581092 3.128377 45 H 4.437414 8.710378 12.648959 6.960818 8.004255 46 H 4.891116 7.384410 10.043434 3.838268 5.966964 47 H 6.783150 10.857416 14.481925 8.412203 9.682676 48 H 7.108833 9.847541 12.289217 6.102596 8.102150 6 7 8 9 10 6 N 0.000000 7 N 5.113608 0.000000 8 N 6.979273 2.255649 0.000000 9 N 7.602348 10.692819 12.806686 0.000000 10 C 3.188367 2.945576 4.382090 10.300600 0.000000 11 C 2.483039 4.439738 5.824272 10.023414 1.556622 12 C 3.563342 2.419066 3.596581 10.368378 1.549738 13 C 4.629669 3.311498 4.123615 11.727960 1.531760 14 C 3.005470 5.364705 6.864317 10.069077 2.546435 15 C 1.297128 4.891814 6.461495 8.860876 2.528675 16 C 5.499264 4.148116 4.289147 12.852682 2.570415 17 C 5.439417 3.597749 4.422987 12.081563 2.544528 18 C 1.375640 5.978846 7.786790 6.859392 4.379809 19 C 6.830553 5.039001 4.737035 14.141380 3.860864 20 C 6.781788 4.584296 4.858237 13.431676 3.839634 21 C 6.057977 2.199269 1.323620 12.341950 3.506265 22 C 2.314645 6.420125 7.938151 7.768880 4.752063 23 C 7.359679 5.197160 4.985784 14.380969 4.327050 24 C 2.448461 6.701730 8.668215 5.391895 5.480407 25 C 6.427155 1.323615 1.353480 11.816336 4.038951 26 C 3.734118 7.904391 9.791112 4.832196 6.778509 27 C 2.826808 6.481358 8.615966 4.833160 5.522518 28 C 4.869350 8.763195 10.732009 3.509613 7.872065 29 C 4.210903 7.499183 9.667568 3.510464 6.815514 30 C 5.062683 8.584754 10.678203 2.592191 7.890972 31 C 6.457320 9.717783 11.828560 1.163398 9.206835 32 H 3.327859 4.926118 5.931282 10.929372 2.141607 33 H 2.988693 2.716212 4.209841 9.397861 2.164734 34 H 4.010807 3.298573 3.917844 11.028646 2.202753 35 H 2.762652 5.290663 7.049926 9.266152 2.817750 36 H 4.039093 5.459045 6.746870 11.019592 2.762498 37 H 3.254081 6.374639 7.829193 10.141310 3.496985 38 H 3.749030 1.948283 4.036741 9.602945 1.929583 39 H 5.196862 3.505224 4.760684 11.354467 2.707596 40 H 7.575108 5.862131 5.262891 14.999649 4.724600 41 H 7.517909 5.176184 5.465389 13.819758 4.711254 42 H 6.393831 3.227006 2.153618 12.953644 3.906308 43 H 3.358371 7.254973 8.677320 7.739135 5.765311 44 H 7.140337 2.102550 2.149265 12.004704 4.873284 45 H 4.093158 8.329468 10.067643 5.636277 7.080765 46 H 2.450297 5.710482 7.898836 5.654725 4.728183 47 H 5.836448 9.726296 11.636754 3.489862 8.858528 48 H 4.844874 7.624240 9.842380 3.491386 7.138897 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520905 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834943 4.485679 17 C 3.557545 3.637756 1.395858 3.607820 4.888576 18 C 3.664766 4.395261 5.858883 4.277798 2.217102 19 C 4.446224 4.371111 2.449747 4.857959 5.827528 20 C 4.737413 4.794625 2.440110 4.672668 6.149492 21 C 4.802087 2.524083 3.400163 5.990756 5.397269 22 C 3.912928 4.498505 6.152175 4.781135 2.437327 23 C 5.073050 5.064664 2.795423 5.185896 6.520191 24 C 4.923491 5.515794 6.979307 5.317816 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135269 26 C 6.153289 6.670693 8.285597 6.582101 4.722026 27 C 5.198008 5.745923 6.965648 5.365491 4.114061 28 C 7.343010 7.795169 9.378957 7.654594 5.969859 29 C 6.559494 7.017099 8.230590 6.632017 5.499623 30 C 7.520444 7.949020 9.357849 7.679204 6.297676 31 C 8.893683 9.271007 10.651387 8.982507 7.708060 32 H 1.094942 2.808890 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744123 1.088832 2.862890 4.219210 3.069574 35 H 2.163088 4.183807 3.525534 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009217 1.093104 2.733726 38 H 3.224881 2.417078 2.704775 3.783054 3.728840 39 H 3.740342 3.883478 2.130571 3.605703 4.904357 40 H 5.163486 5.049768 3.426916 5.645040 6.478221 41 H 5.619858 5.707831 3.426486 5.375248 7.004547 42 H 4.966319 2.862693 3.708388 6.236796 5.562463 43 H 4.949856 5.359207 7.150854 5.830837 3.498379 44 H 6.419632 4.447750 4.797360 7.182834 6.978975 45 H 6.339477 6.861299 8.568473 6.881819 4.849360 46 H 4.542875 5.128277 6.104205 4.615594 3.705925 47 H 8.284965 8.708908 10.371860 8.626545 6.868448 48 H 7.024482 7.442738 8.469439 6.967882 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750255 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094995 2.428283 0.000000 21 C 3.432160 4.094504 6.831740 4.141349 4.714051 22 C 6.644802 7.241507 1.373309 8.007149 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876812 7.707787 1.467783 9.228707 9.083722 25 C 4.595907 4.086203 7.275284 5.192045 4.733801 26 C 9.103092 9.074960 2.508353 10.470053 10.447747 27 C 8.047275 7.457061 2.478026 9.345289 8.832445 28 C 10.288507 10.054792 3.777563 11.645447 11.437869 29 C 9.363053 8.615404 3.758024 10.640926 9.976634 30 C 10.408464 9.852933 4.267241 11.726632 11.228117 31 C 11.747809 11.061672 5.696007 13.049149 12.424070 32 H 2.754999 3.850920 4.315680 3.987150 4.823609 33 H 4.123103 4.469312 3.602998 5.447137 5.719568 34 H 2.910731 4.164709 4.700102 4.191946 5.160251 35 H 4.557901 3.809602 4.073064 5.580083 4.970294 36 H 3.372665 2.980548 5.339609 4.158636 3.833330 37 H 4.559701 4.612163 4.325553 5.527748 5.568759 38 H 3.982592 2.870657 4.855549 5.030655 4.182788 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414480 41 H 3.846172 2.167109 8.856423 3.404109 1.084593 42 H 3.338941 4.593260 7.099253 3.973369 5.092391 43 H 7.563115 8.277387 2.219312 8.917082 9.545823 44 H 5.476812 4.611397 7.992608 5.951933 5.145316 45 H 9.243347 9.483329 2.740964 10.615401 10.832429 46 H 7.267087 6.483112 2.664671 8.519186 7.846958 47 H 11.230667 11.092519 4.655796 12.597288 12.474859 48 H 9.689677 8.684216 4.627762 10.909222 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848491 2.536773 9.743063 0.000000 25 C 2.089060 7.647821 5.229301 7.992546 0.000000 26 C 8.946713 3.031412 11.056986 1.403410 9.163937 27 C 7.965989 3.767660 9.666352 1.403456 7.754410 28 C 9.991056 4.412899 12.145606 2.424964 9.996028 29 C 9.120009 4.950957 10.888658 2.425606 8.716435 30 C 10.072131 5.213357 12.072665 2.799705 9.795305 31 C 11.306127 6.618450 13.332008 4.228497 10.879374 32 H 4.796138 4.234464 4.852516 5.688890 5.923529 33 H 3.248880 3.772382 6.102532 4.616792 3.889310 34 H 2.646589 4.486132 5.144081 5.965861 4.132300 35 H 6.302709 4.869318 5.724866 4.861532 6.450922 36 H 5.962125 5.803426 4.326556 6.374327 6.414027 37 H 6.875399 4.699023 5.950029 5.372822 7.496383 38 H 3.673157 5.579504 5.078938 5.530388 3.132636 39 H 4.561119 7.205010 3.375561 7.307946 4.113681 40 H 4.628862 8.526012 2.163880 9.961491 5.923762 41 H 5.526699 9.388181 2.146381 9.745332 5.212955 42 H 1.080777 6.913455 4.802098 8.234450 3.148975 43 H 7.577631 1.081162 9.804316 2.946043 8.441361 44 H 3.134277 8.478488 5.777514 8.573167 1.081169 45 H 9.129583 2.740625 11.320891 2.164255 9.571498 46 H 7.305464 4.027148 8.744225 2.147713 6.984334 47 H 10.875727 5.078811 13.146377 3.409895 10.940135 48 H 9.419666 5.892389 11.023346 3.410798 8.786223 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385763 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451764 2.452011 1.428793 32 H 6.810994 6.132638 8.076683 7.510989 8.385687 33 H 5.721018 4.889199 6.811800 6.127442 6.989178 34 H 7.010737 6.408445 8.228724 7.720470 8.544532 35 H 6.183970 4.658836 7.121698 5.839247 6.976742 36 H 7.659730 6.338601 8.713609 7.572295 8.678394 37 H 6.511565 5.577262 7.608501 6.821625 7.746688 38 H 6.870231 5.151932 7.714900 6.226453 7.437773 39 H 8.702331 6.877810 9.573004 7.942251 9.238216 40 H 11.146305 10.185167 12.371089 11.508805 12.540430 41 H 11.132328 9.362310 12.046873 10.424763 11.728070 42 H 9.267911 8.513014 10.394508 9.725243 10.605104 43 H 2.929417 4.310467 4.261212 5.311813 5.293562 44 H 9.747170 8.184579 10.470880 9.027814 10.143981 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412302 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303187 3.305284 0.000000 34 H 9.906926 2.580052 1.778741 0.000000 35 H 8.216300 3.061734 4.281750 4.724169 0.000000 36 H 9.953353 2.502550 4.741060 4.523082 1.775829 37 H 9.053020 2.485091 4.904461 4.855809 1.774381 38 H 8.601988 4.033101 2.562089 3.473268 3.482402 39 H 10.377905 4.302692 4.507414 4.623818 3.485584 40 H 13.889907 4.520844 6.126348 4.664961 6.461760 41 H 12.858356 5.800979 6.571343 6.164226 5.526222 42 H 11.887114 4.723775 3.643593 2.545261 6.708991 43 H 6.627845 5.173381 4.588813 5.251780 5.931968 44 H 11.133472 6.856813 4.778917 5.183879 7.047006 45 H 4.583456 6.843934 5.938137 7.036830 6.643037 46 H 4.598775 5.559553 4.387141 5.894356 3.816425 47 H 2.672886 8.958302 7.709257 9.076304 8.137514 48 H 2.673324 8.039375 6.611443 8.245425 6.065177 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662399 2.400292 0.000000 40 H 4.973878 6.189572 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736815 2.502194 4.302630 42 H 6.196095 7.014374 4.497942 5.229190 4.223850 43 H 6.849703 5.676354 6.556619 8.259974 9.370422 44 H 7.089797 8.242461 3.651738 4.471455 6.714683 45 H 7.968617 6.711987 7.407899 9.222123 11.204175 46 H 5.511489 4.978163 4.227634 5.849160 9.409792 47 H 9.698651 8.516800 8.751731 10.635872 13.286643 48 H 7.819863 7.242115 6.308629 7.905742 11.833666 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431057 7.577740 0.000000 44 H 5.418932 4.165960 9.274582 0.000000 45 H 11.589068 9.330009 2.284385 10.237067 0.000000 46 H 8.332398 7.915390 4.775612 7.386083 4.298246 47 H 13.104348 11.234565 4.719096 11.424088 2.460391 48 H 10.350180 10.114437 6.331449 8.976857 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216533051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673660235 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 623. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001090 -0.000001817 -0.000001188 2 9 0.000000658 -0.000000949 0.000000874 3 9 -0.000000461 0.000000930 0.000002184 4 8 -0.000000488 0.000000616 0.000000593 5 7 0.000000457 -0.000000459 0.000002121 6 7 0.000000031 -0.000000327 -0.000001252 7 7 -0.000000019 0.000000431 0.000002419 8 7 0.000000539 -0.000000230 0.000003631 9 7 -0.000000628 0.000000829 -0.000002721 10 6 -0.000000007 0.000000068 0.000000304 11 6 0.000000015 -0.000000161 -0.000000461 12 6 0.000000349 -0.000000614 0.000001041 13 6 -0.000000179 0.000000255 0.000000958 14 6 -0.000000323 0.000000560 -0.000001104 15 6 0.000000380 -0.000000284 -0.000000987 16 6 0.000000110 -0.000000195 0.000000879 17 6 -0.000000602 0.000001011 0.000001283 18 6 0.000000306 -0.000000820 -0.000001606 19 6 0.000000215 -0.000000034 0.000001603 20 6 -0.000000732 0.000001287 0.000001588 21 6 0.000000289 -0.000000729 0.000002452 22 6 0.000000825 -0.000001163 -0.000001476 23 6 -0.000000652 0.000000672 0.000001728 24 6 0.000000201 -0.000000354 -0.000001775 25 6 -0.000000333 0.000000122 0.000002785 26 6 0.000000597 -0.000000753 -0.000002245 27 6 -0.000000236 0.000000424 -0.000001687 28 6 0.000000329 -0.000000387 -0.000002711 29 6 -0.000000360 0.000000694 -0.000001729 30 6 -0.000000243 0.000000250 -0.000002256 31 6 -0.000000690 0.000000517 -0.000002374 32 1 0.000000419 -0.000000604 -0.000000557 33 1 0.000000491 -0.000000700 0.000000734 34 1 0.000000814 -0.000001057 0.000000926 35 1 -0.000000651 0.000000903 -0.000001132 36 1 -0.000000528 0.000000777 -0.000000779 37 1 -0.000000262 0.000000319 -0.000001775 38 1 -0.000000505 0.000000699 0.000001023 39 1 -0.000000948 0.000001459 0.000001058 40 1 0.000000311 -0.000000446 0.000001565 41 1 -0.000001196 0.000001833 0.000001817 42 1 0.000000955 -0.000001226 0.000002545 43 1 0.000001199 -0.000001862 -0.000001774 44 1 -0.000000343 0.000000690 0.000003572 45 1 0.000000845 -0.000001310 -0.000002479 46 1 -0.000000544 0.000000689 -0.000001151 47 1 0.000000413 -0.000000788 -0.000002921 48 1 -0.000000908 0.000001236 -0.000001543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003631 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000065 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= 1.18D-11 DEPred=-2.67D-11 R=-4.44D-01 Trust test=-4.44D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.26463227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009174D-03 Quartic linear search produced a step of -0.63807. 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 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 -0.00000 -0.00000 0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 0.00000 -0.00000 2.61871 R44 2.05106 0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 -0.00000 0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 -0.00000 0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 -0.00000 0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A29 2.03453 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 0.00000 -0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 -0.00000 0.00000 2.05719 A44 2.09391 -0.00000 -0.00000 0.00000 -0.00000 2.09391 A45 2.00200 0.00000 -0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 -0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 -0.00000 0.00000 2.11155 A50 2.12294 -0.00000 -0.00000 0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 -0.00000 0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 -0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 -0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 0.00000 2.08954 A76 2.10179 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-0.00000 0.01371 D10 -1.01324 -0.00000 -0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 0.00000 -0.00000 -0.00000 -0.00000 1.06571 D12 3.13423 -0.00000 -0.00000 -0.00000 -0.00000 3.13423 D13 1.94366 -0.00000 -0.00001 -0.00000 -0.00001 1.94365 D14 -2.26058 -0.00000 -0.00001 -0.00000 -0.00001 -2.26059 D15 -0.19206 -0.00000 -0.00001 -0.00000 -0.00001 -0.19207 D16 -0.02102 -0.00000 -0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 -0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99270 D19 0.15679 0.00000 0.00001 0.00000 0.00001 0.15680 D20 -0.00431 -0.00000 -0.00000 0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 -0.00000 0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 -0.00000 -0.00000 -0.00000 -3.12732 D24 -0.00237 0.00000 0.00000 -0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 -0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 -0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 -0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D30 -0.93115 0.00000 -0.00000 0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 -0.00000 0.00000 -0.00000 1.22560 D32 -3.00740 0.00000 -0.00000 0.00000 -0.00000 -3.00741 D33 -3.00152 -0.00000 -0.00000 0.00000 -0.00000 -3.00153 D34 -0.84477 -0.00000 -0.00000 0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 -0.00000 0.00000 -0.00000 1.20540 D36 1.17422 -0.00000 -0.00000 0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 -0.00000 0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 -0.00000 0.00000 -0.00000 -0.90204 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95201 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 -0.00000 0.00000 -0.88421 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 -0.00000 -0.00000 0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 -0.00000 0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 -0.00000 0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 -0.00000 0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 -0.00000 0.00000 -0.00000 1.06365 D62 -1.02930 0.00000 -0.00000 0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 -0.00001 0.00000 -0.00000 1.88129 D64 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-3.14097 -0.00000 -0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 -0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00000 -0.00000 0.00000 0.00316 D86 -3.12594 0.00000 -0.00000 -0.00000 -0.00000 -3.12594 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 -0.00000 -0.00000 -0.00000 0.00092 D89 -2.96450 -0.00000 -0.00004 -0.00000 -0.00004 -2.96454 D90 0.17935 -0.00000 -0.00004 -0.00000 -0.00004 0.17931 D91 0.19236 -0.00000 -0.00004 -0.00000 -0.00005 0.19232 D92 -2.94697 -0.00000 -0.00004 -0.00000 -0.00005 -2.94702 D93 -3.14097 0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 -0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 -0.00000 0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 0.00000 -0.00261 D99 -0.00221 -0.00000 -0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13115 0.00000 -0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 -0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 -0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 -0.00000 -0.00000 -0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 -0.00000 0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 -0.00000 0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 -0.00000 0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 -0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 -0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 -0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.573603D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641754 2.626064 2 9 0 -3.561107 -1.002399 1.756600 3 9 0 -6.955653 -0.902761 -1.472366 4 8 0 -0.769954 0.268944 -1.209489 5 7 0 -2.130614 1.985611 0.760062 6 7 0 1.554261 -1.071635 0.258287 7 7 0 -1.849549 2.695015 -0.354485 8 7 0 -3.718479 3.485799 0.630256 9 7 0 8.607267 0.942461 -1.740266 10 6 0 -1.496285 -0.218683 -0.105505 11 6 0 -0.874465 -1.586278 0.302044 12 6 0 -1.374060 0.792763 1.062282 13 6 0 -2.971538 -0.418621 -0.465978 14 6 0 -0.802688 -2.538969 -0.892606 15 6 0 0.487235 -1.411446 0.912906 16 6 0 -3.933903 -0.794981 0.471497 17 6 0 -3.418636 -0.215441 -1.772592 18 6 0 2.653127 -0.967870 1.079331 19 6 0 -5.274815 -0.964049 0.165437 20 6 0 -4.753962 -0.374371 -2.131854 21 6 0 -3.251879 2.459111 1.323194 22 6 0 2.408397 -1.239993 2.402975 23 6 0 -5.662021 -0.746225 -1.150350 24 6 0 3.939743 -0.572673 0.493816 25 6 0 -2.830397 3.583199 -0.386470 26 6 0 5.137019 -0.648880 1.222020 27 6 0 3.977532 -0.103072 -0.828204 28 6 0 6.339014 -0.258821 0.653337 29 6 0 5.174323 0.288163 -1.408377 30 6 0 6.362760 0.213462 -0.667790 31 6 0 7.599854 0.615109 -1.259167 32 1 0 -1.534432 -2.011543 1.065255 33 1 0 -0.322350 1.061074 1.186846 34 1 0 -1.753680 0.384208 1.997443 35 1 0 -0.131602 -2.137472 -1.653280 36 1 0 -1.793623 -2.675193 -1.333733 37 1 0 -0.427016 -3.514977 -0.574560 38 1 0 -0.980844 1.219553 -1.284099 39 1 0 -2.686657 0.069160 -2.520301 40 1 0 -5.989028 -1.252760 0.927838 41 1 0 -5.091595 -0.214710 -3.150115 42 1 0 -3.676759 2.036314 2.222527 43 1 0 3.091391 -1.216001 3.240743 44 1 0 -2.896491 4.326357 -1.168950 45 1 0 5.135848 -1.027363 2.239264 46 1 0 3.050994 -0.047902 -1.389642 47 1 0 7.261729 -0.322012 1.221114 48 1 0 5.196956 0.653374 -2.430182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549460 4.266677 6.301180 0.000000 5 N 4.998515 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814233 7 N 5.872967 4.588788 6.345545 2.789691 1.350728 8 N 7.093375 4.630048 5.844637 4.735675 2.188316 9 N 9.346144 12.809366 15.674217 9.416348 11.074380 10 C 3.816993 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393143 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251127 9.942034 4.299522 5.631089 19 C 6.550694 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881796 3.502215 5.730208 4.167885 1.341102 22 C 1.712962 6.009096 10.139893 5.042688 5.805713 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618532 11.076302 5.078465 6.592794 25 C 7.018100 5.114136 6.190375 3.988367 2.087228 26 C 4.704354 8.721706 12.391807 6.453446 7.744188 27 C 4.966229 8.020043 10.981302 4.777280 6.647905 28 C 6.078595 9.989118 13.478925 7.367909 8.762617 29 C 6.285157 9.380318 12.188467 5.947635 7.806764 30 C 6.760331 10.287814 13.389302 7.153469 8.792990 31 C 8.185126 11.673827 14.635989 8.377111 10.031828 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563248 2.075267 34 H 3.287760 2.290737 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937212 2.528889 5.178810 36 H 4.822856 3.933497 5.459605 3.119500 5.120609 37 H 3.893298 4.644338 7.088923 3.852117 5.911001 38 H 5.147896 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375714 42 H 5.775824 3.076401 5.748177 4.832375 2.128835 43 H 2.450049 6.819387 11.102009 6.076152 6.608588 44 H 7.960996 6.115242 6.626653 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960805 8.004219 46 H 4.891118 7.384429 10.043436 3.838293 5.967032 47 H 6.783149 10.857414 14.481921 8.412193 9.682654 48 H 7.108836 9.847558 12.289218 6.102614 8.102210 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602347 10.692841 12.806715 0.000000 10 C 3.188370 2.945577 4.382087 10.300605 0.000000 11 C 2.483039 4.439739 5.824269 10.023412 1.556622 12 C 3.563348 2.419066 3.596580 10.368392 1.549739 13 C 4.629670 3.311498 4.123609 11.727961 1.531760 14 C 3.005467 5.364707 6.864312 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289137 12.852686 2.570415 17 C 5.439415 3.597751 4.422982 12.081561 2.544528 18 C 1.375640 5.978850 7.786796 6.859393 4.379810 19 C 6.830555 5.038999 4.737024 14.141382 3.860864 20 C 6.781786 4.584297 4.858230 13.431672 3.839634 21 C 6.057984 2.199269 1.323619 12.341975 3.506262 22 C 2.314645 6.420122 7.938151 7.768882 4.752061 23 C 7.359679 5.197160 4.985774 14.380968 4.327050 24 C 2.448461 6.701738 8.668228 5.391895 5.480410 25 C 6.427162 1.323615 1.353480 11.816362 4.038949 26 C 3.734121 7.904374 9.791098 4.832196 6.778504 27 C 2.826804 6.481403 8.616014 4.833160 5.522530 28 C 4.869352 8.763185 10.732002 3.509613 7.872062 29 C 4.210900 7.499227 9.667618 3.510464 6.815526 30 C 5.062683 8.584771 10.678225 2.592191 7.890976 31 C 6.457319 9.717803 11.828586 1.163398 9.206840 32 H 3.327859 4.926119 5.931278 10.929370 2.141607 33 H 2.988701 2.716211 4.209843 9.397878 2.164734 34 H 4.010812 3.298573 3.917845 11.028659 2.202753 35 H 2.762649 5.290665 7.049922 9.266142 2.817750 36 H 4.039091 5.459046 6.746863 11.019583 2.762498 37 H 3.254076 6.374640 7.829188 10.141296 3.496985 38 H 3.749034 1.948286 4.036740 9.602955 1.929582 39 H 5.196859 3.505228 4.760682 11.354463 2.707596 40 H 7.575111 5.862129 5.262879 14.999653 4.724600 41 H 7.517906 5.176186 5.465384 13.819751 4.711254 42 H 6.393837 3.227006 2.153618 12.953668 3.906304 43 H 3.358371 7.254971 8.677321 7.739140 5.765309 44 H 7.140344 2.102550 2.149266 12.004732 4.873282 45 H 4.093165 8.329430 10.067604 5.636276 7.080756 46 H 2.450288 5.710558 7.898911 5.654725 4.728205 47 H 5.836451 9.726271 11.636730 3.489862 8.858521 48 H 4.844869 7.624307 9.842454 3.491386 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557543 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737412 4.794627 2.440110 4.672663 6.149491 21 C 4.802084 2.524083 3.400157 5.990752 5.397269 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064666 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569849 3.465015 4.005097 6.469058 6.135270 26 C 6.153293 6.670682 8.285594 6.582112 4.722028 27 C 5.198003 5.745955 6.965656 5.365468 4.114059 28 C 7.343012 7.795163 9.378954 7.654601 5.969861 29 C 6.559490 7.017129 8.230597 6.631995 5.499621 30 C 7.520443 7.949033 9.357851 7.679197 6.297676 31 C 8.893681 9.271020 10.651389 8.982499 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069575 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728840 39 H 3.740340 3.883480 2.130571 3.605699 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619856 5.707833 3.426486 5.375243 7.004545 42 H 4.966314 2.862693 3.708382 6.236790 5.562464 43 H 4.949856 5.359205 7.150853 5.830838 3.498378 44 H 6.419631 4.447749 4.797355 7.182832 6.978976 45 H 6.339485 6.861272 8.568467 6.881844 4.849366 46 H 4.542867 5.128329 6.104219 4.615553 3.705920 47 H 8.284969 8.708892 10.371855 8.626559 6.868451 48 H 7.024476 7.442781 8.469450 6.967849 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432151 4.094500 6.831746 4.141340 4.714047 22 C 6.644804 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083720 25 C 4.595899 4.086199 7.275289 5.192037 4.733796 26 C 9.103091 9.074955 2.508353 10.470052 10.447743 27 C 8.047284 7.457064 2.478026 9.345295 8.832446 28 C 10.288506 10.054787 3.777563 11.645446 11.437865 29 C 9.363062 8.615406 3.758024 10.640932 9.976634 30 C 10.408468 9.852931 4.267242 11.726634 11.228113 31 C 11.747813 11.061670 5.696008 13.049151 12.424066 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910734 4.164712 4.700105 4.191950 5.160255 35 H 4.557900 3.809597 4.073063 5.580080 4.970288 36 H 3.372663 2.980544 5.339608 4.158632 3.833325 37 H 4.559701 4.612159 4.325551 5.527747 5.568755 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338931 4.593256 7.099259 3.973359 5.092387 43 H 7.563117 8.277385 2.219313 8.917084 9.545821 44 H 5.476805 4.611393 7.992613 5.951925 5.145311 45 H 9.243343 9.483323 2.740965 10.615398 10.832424 46 H 7.267101 6.483119 2.664670 8.519196 7.846961 47 H 11.230663 11.092512 4.655797 12.597285 12.474853 48 H 9.689689 8.684221 4.627762 10.909230 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847482 0.000000 23 C 4.711835 8.831850 0.000000 24 C 7.848503 2.536774 9.743063 0.000000 25 C 2.089060 7.647820 5.229294 7.992557 0.000000 26 C 8.946700 3.031410 11.056984 1.403410 9.163921 27 C 7.966033 3.767664 9.666355 1.403456 7.754459 28 C 9.991050 4.412899 12.145604 2.424964 9.996020 29 C 9.120054 4.950961 10.888659 2.425607 8.716485 30 C 10.072151 5.213359 12.072664 2.799705 9.795326 31 C 11.306150 6.618452 13.332007 4.228498 10.879398 32 H 4.796134 4.234464 4.852518 5.688891 5.923527 33 H 3.248882 3.772380 6.102533 4.616801 3.889311 34 H 2.646589 4.486130 5.144086 5.965867 4.132300 35 H 6.302705 4.869319 5.724862 4.861529 6.450920 36 H 5.962118 5.803427 4.326552 6.374324 6.414022 37 H 6.875394 4.699025 5.950026 5.372817 7.496381 38 H 3.673157 5.579502 5.078936 5.530392 3.132636 39 H 4.561118 7.205005 3.375561 7.307942 4.113681 40 H 4.628853 8.526015 2.163879 9.961495 5.923753 41 H 5.526696 9.388178 2.146381 9.745328 5.212951 42 H 1.080777 6.913456 4.802092 8.234461 3.148975 43 H 7.577632 1.081162 9.804316 2.946045 8.441361 44 H 3.134277 8.478486 5.777507 8.573178 1.081169 45 H 9.129548 2.740621 11.320888 2.164256 9.571459 46 H 7.305532 4.027152 8.744230 2.147713 6.984412 47 H 10.875707 5.078810 13.146373 3.409895 10.940110 48 H 9.419731 5.892394 11.023350 3.410798 8.786298 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810998 6.132634 8.076686 7.510986 8.385686 33 H 5.721004 4.889238 6.811793 6.127478 6.989193 34 H 7.010726 6.408472 8.228718 7.720496 8.544543 35 H 6.183981 4.658811 7.121705 5.839223 6.976734 36 H 7.659741 6.338581 8.713615 7.572274 8.678387 37 H 6.511582 5.577229 7.608511 6.821593 7.746677 38 H 6.870220 5.151959 7.714893 6.226477 7.437780 39 H 8.702325 6.877810 9.572997 7.942251 9.238212 40 H 11.146306 10.185175 12.371090 11.508812 12.540434 41 H 11.132323 9.362307 12.046867 10.424759 11.728065 42 H 9.267900 8.513055 10.394503 9.725284 10.605124 43 H 2.929414 4.310475 4.261211 5.311821 5.293567 44 H 9.747153 8.184629 10.470871 9.027867 10.144003 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305284 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216291 3.061734 4.281751 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523082 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033101 2.562089 3.473269 3.482402 39 H 10.377901 4.302692 4.507414 4.623820 3.485578 40 H 13.889911 4.520847 6.126349 4.664965 6.461758 41 H 12.858350 5.800979 6.571343 6.164230 5.526215 42 H 11.887137 4.723769 3.643596 2.545261 6.708986 43 H 6.627850 5.173381 4.588811 5.251778 5.931969 44 H 11.133497 6.856810 4.778917 5.183879 7.047004 45 H 4.583455 6.843942 5.938104 7.036803 6.643062 46 H 4.598775 5.559545 4.387205 5.894401 3.816376 47 H 2.672886 8.958306 7.709238 9.076289 8.137529 48 H 2.673324 8.039369 6.611494 8.245463 6.065141 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662395 2.400291 0.000000 40 H 4.973876 6.189572 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736813 2.502194 4.302630 42 H 6.196086 7.014368 4.497942 5.229188 4.223839 43 H 6.849704 5.676356 6.556617 8.259970 9.370426 44 H 7.089793 8.242459 3.651738 4.471455 6.714673 45 H 7.968641 6.712026 7.407878 9.222115 11.204174 46 H 5.511452 4.978105 4.227683 5.849165 9.409803 47 H 9.698665 8.516823 8.751716 10.635863 13.286642 48 H 7.819831 7.242068 6.308667 7.905744 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431055 7.577742 0.000000 44 H 5.418928 4.165960 9.274581 0.000000 45 H 11.589064 9.329976 2.284371 10.237027 0.000000 46 H 8.332397 7.915452 4.775621 7.386164 4.298246 47 H 13.104341 11.234547 4.719093 11.424061 2.460390 48 H 10.350176 10.114497 6.331458 8.976937 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215395401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672522479 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2443 930. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 251. Iteration 1 A^-1*A deviation from orthogonality is 4.46D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000935 -0.000001521 -0.000001115 2 9 0.000000678 -0.000000960 0.000000882 3 9 -0.000000537 0.000000920 0.000002163 4 8 -0.000000448 0.000000649 0.000000487 5 7 0.000000246 -0.000000426 0.000002042 6 7 -0.000000011 -0.000000236 -0.000001089 7 7 -0.000000062 0.000000274 0.000002121 8 7 0.000000349 -0.000000397 0.000003448 9 7 -0.000000727 0.000000809 -0.000002667 10 6 0.000000000 0.000000061 0.000000400 11 6 0.000000093 -0.000000176 -0.000000511 12 6 0.000000476 -0.000000644 0.000000986 13 6 -0.000000159 0.000000302 0.000000954 14 6 -0.000000351 0.000000520 -0.000001093 15 6 0.000000536 -0.000000480 -0.000001104 16 6 0.000000113 -0.000000212 0.000000985 17 6 -0.000000673 0.000001030 0.000001187 18 6 0.000000234 -0.000000680 -0.000001699 19 6 0.000000065 -0.000000025 0.000001472 20 6 -0.000000808 0.000001252 0.000001627 21 6 0.000000475 -0.000000638 0.000002651 22 6 0.000000916 -0.000001391 -0.000001485 23 6 -0.000000438 0.000000710 0.000001783 24 6 0.000000234 -0.000000332 -0.000001772 25 6 -0.000000078 0.000000263 0.000003107 26 6 0.000000551 -0.000000806 -0.000002284 27 6 -0.000000315 0.000000453 -0.000001591 28 6 0.000000247 -0.000000466 -0.000002561 29 6 -0.000000490 0.000000703 -0.000001768 30 6 -0.000000328 0.000000235 -0.000002212 31 6 -0.000000315 0.000000628 -0.000002583 32 1 0.000000375 -0.000000593 -0.000000512 33 1 0.000000494 -0.000000676 0.000000752 34 1 0.000000755 -0.000001106 0.000000926 35 1 -0.000000659 0.000000909 -0.000001114 36 1 -0.000000538 0.000000759 -0.000000799 37 1 -0.000000261 0.000000316 -0.000001790 38 1 -0.000000475 0.000000717 0.000001083 39 1 -0.000000936 0.000001449 0.000001082 40 1 0.000000351 -0.000000445 0.000001589 41 1 -0.000001183 0.000001832 0.000001837 42 1 0.000000908 -0.000001208 0.000002538 43 1 0.000001245 -0.000001872 -0.000001787 44 1 -0.000000365 0.000000676 0.000003565 45 1 0.000000842 -0.000001368 -0.000002493 46 1 -0.000000524 0.000000722 -0.000001148 47 1 0.000000467 -0.000000818 -0.000002917 48 1 -0.000000903 0.000001286 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001210 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 0.000000027 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= -8.19D-12 DEPred=-2.57D-11 R= 3.18D-01 Trust test= 3.18D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.08132507D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 -0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000148 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.122491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626069 2 9 0 -3.561106 -1.002392 1.756603 3 9 0 -6.955655 -0.902761 -1.472360 4 8 0 -0.769954 0.268933 -1.209494 5 7 0 -2.130610 1.985611 0.760050 6 7 0 1.554259 -1.071637 0.258289 7 7 0 -1.849545 2.695009 -0.354500 8 7 0 -3.718469 3.485805 0.630242 9 7 0 8.607262 0.942477 -1.740259 10 6 0 -1.496285 -0.218688 -0.105507 11 6 0 -0.874466 -1.586281 0.302049 12 6 0 -1.374057 0.792764 1.062275 13 6 0 -2.971538 -0.418625 -0.465977 14 6 0 -0.802691 -2.538978 -0.892597 15 6 0 0.487234 -1.411447 0.912910 16 6 0 -3.933903 -0.794979 0.471500 17 6 0 -3.418636 -0.215450 -1.772592 18 6 0 2.653125 -0.967870 1.079332 19 6 0 -5.274816 -0.964046 0.165442 20 6 0 -4.753963 -0.374379 -2.131853 21 6 0 -3.251871 2.459118 1.323184 22 6 0 2.408397 -1.239990 2.402977 23 6 0 -5.662022 -0.746226 -1.150346 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830389 3.583197 -0.386486 26 6 0 5.137023 -0.648917 1.222008 27 6 0 3.977524 -0.103030 -0.828189 28 6 0 6.339017 -0.258854 0.653326 29 6 0 5.174314 0.288209 -1.408360 30 6 0 6.362756 0.213471 -0.667786 31 6 0 7.599850 0.615121 -1.259162 32 1 0 -1.534433 -2.011542 1.065262 33 1 0 -0.322347 1.061073 1.186838 34 1 0 -1.753678 0.384213 1.997439 35 1 0 -0.131605 -2.137486 -1.653272 36 1 0 -1.793626 -2.675204 -1.333723 37 1 0 -0.427020 -3.514986 -0.574545 38 1 0 -0.980842 1.219542 -1.284108 39 1 0 -2.686657 0.069147 -2.520303 40 1 0 -5.989028 -1.252752 0.927844 41 1 0 -5.091596 -0.214722 -3.150113 42 1 0 -3.676751 2.036327 2.222519 43 1 0 3.091392 -1.215994 3.240745 44 1 0 -2.896483 4.326352 -1.168969 45 1 0 5.135857 -1.027436 2.239239 46 1 0 3.050981 -0.047831 -1.389617 47 1 0 7.261737 -0.322076 1.221092 48 1 0 5.196942 0.653452 -2.430154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549461 4.266677 6.301179 0.000000 5 N 4.998516 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330732 8.685753 3.058346 4.814228 7 N 5.872968 4.588788 6.345543 2.789691 1.350728 8 N 7.093375 4.630051 5.844641 4.735677 2.188316 9 N 9.346142 12.809362 15.674216 9.416345 11.074366 10 C 3.816994 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594294 2.913393 6.360300 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952530 4.121676 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984761 4.291443 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251125 9.942033 4.299521 5.631085 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139677 4.562306 21 C 5.881796 3.502218 5.730211 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042689 5.805713 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618530 11.076301 5.078463 6.592788 25 C 7.018101 5.114138 6.190377 3.988369 2.087227 26 C 4.704354 8.721708 12.391808 6.453451 7.744200 27 C 4.966227 8.020034 10.981298 4.777268 6.647874 28 C 6.078595 9.989120 13.478926 7.367912 8.762625 29 C 6.285155 9.380310 12.188464 5.947625 7.806734 30 C 6.760330 10.287810 13.389301 7.153466 8.792979 31 C 8.185125 11.673823 14.635988 8.377107 10.031815 32 H 2.798064 2.367222 6.087574 3.310515 4.052878 33 H 3.247196 3.882278 7.411394 2.563250 2.075267 34 H 3.287762 2.290737 6.384072 3.356400 2.058563 35 H 4.398899 4.967612 6.937213 2.528889 5.178810 36 H 4.822856 3.933497 5.459607 3.119500 5.120610 37 H 3.893296 4.644338 7.088925 3.852117 5.911001 38 H 5.147897 4.565159 6.343342 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330641 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040093 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775824 3.076404 5.748181 4.832377 2.128835 43 H 2.450050 6.819386 11.102009 6.076152 6.608587 44 H 7.960997 6.115244 6.626655 4.581093 3.128377 45 H 4.437414 8.710381 12.648959 6.960814 8.004248 46 H 4.891117 7.384415 10.043431 3.838271 5.966979 47 H 6.783150 10.857419 14.481923 8.412199 9.682673 48 H 7.108834 9.847546 12.289214 6.102598 8.102164 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979276 2.255649 0.000000 9 N 7.602348 10.692825 12.806695 0.000000 10 C 3.188367 2.945577 4.382089 10.300601 0.000000 11 C 2.483039 4.439739 5.824270 10.023413 1.556622 12 C 3.563344 2.419066 3.596581 10.368382 1.549739 13 C 4.629669 3.311497 4.123612 11.727959 1.531760 14 C 3.005468 5.364707 6.864315 10.069075 2.546435 15 C 1.297128 4.891815 6.461496 8.860876 2.528674 16 C 5.499266 4.148113 4.289140 12.852683 2.570415 17 C 5.439414 3.597750 4.422986 12.081559 2.544528 18 C 1.375640 5.978846 7.786792 6.859393 4.379808 19 C 6.830554 5.038998 4.737028 14.141379 3.860864 20 C 6.781785 4.584296 4.858234 13.431671 3.839634 21 C 6.057980 2.199269 1.323619 12.341958 3.506264 22 C 2.314645 6.420123 7.938150 7.768880 4.752062 23 C 7.359678 5.197158 4.985778 14.380966 4.327049 24 C 2.448461 6.701732 8.668219 5.391895 5.480407 25 C 6.427158 1.323615 1.353480 11.816344 4.038950 26 C 3.734119 7.904388 9.791111 4.832196 6.778507 27 C 2.826808 6.481368 8.615977 4.833160 5.522520 28 C 4.869351 8.763194 10.732010 3.509613 7.872064 29 C 4.210903 7.499194 9.667580 3.510464 6.815516 30 C 5.062683 8.584758 10.678209 2.592191 7.890972 31 C 6.457320 9.717788 11.828568 1.163398 9.206836 32 H 3.327859 4.926119 5.931280 10.929372 2.141607 33 H 2.988697 2.716212 4.209842 9.397866 2.164734 34 H 4.010809 3.298573 3.917844 11.028650 2.202753 35 H 2.762650 5.290665 7.049924 9.266149 2.817750 36 H 4.039092 5.459047 6.746867 11.019590 2.762498 37 H 3.254079 6.374640 7.829191 10.141307 3.496985 38 H 3.749031 1.948286 4.036742 9.602947 1.929582 39 H 5.196858 3.505226 4.760685 11.354461 2.707596 40 H 7.575110 5.862128 5.262882 14.999650 4.724600 41 H 7.517906 5.176184 5.465388 13.819751 4.711254 42 H 6.393833 3.227006 2.153618 12.953652 3.906306 43 H 3.358371 7.254970 8.677318 7.739136 5.765309 44 H 7.140340 2.102550 2.149266 12.004712 4.873284 45 H 4.093160 8.329461 10.067636 5.636277 7.080763 46 H 2.450296 5.710499 7.898852 5.654725 4.728187 47 H 5.836449 9.726292 11.636751 3.489862 8.858526 48 H 4.844873 7.624255 9.842398 3.491385 7.138900 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485681 17 C 3.557544 3.637757 1.395858 3.607818 4.888574 18 C 3.664765 4.395262 5.858882 4.277797 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781136 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515796 6.979306 5.317815 3.577567 25 C 5.569850 3.465016 4.005100 6.469061 6.135270 26 C 6.153290 6.670692 8.285596 6.582103 4.722026 27 C 5.198007 5.745931 6.965649 5.365486 4.114061 28 C 7.343010 7.795169 9.378956 7.654595 5.969859 29 C 6.559494 7.017106 8.230590 6.632012 5.499622 30 C 7.520444 7.949024 9.357849 7.679202 6.297676 31 C 8.893683 9.271011 10.651386 8.982505 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744122 1.088832 2.862892 4.219210 3.069574 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605700 4.904355 40 H 5.163488 5.049769 3.426916 5.645040 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708386 6.236793 5.562463 43 H 4.949856 5.359204 7.150854 5.830838 3.498379 44 H 6.419632 4.447750 4.797357 7.182834 6.978976 45 H 6.339479 6.861293 8.568471 6.881824 4.849361 46 H 4.542873 5.128288 6.104207 4.615585 3.705924 47 H 8.284966 8.708905 10.371858 8.626548 6.868449 48 H 7.024481 7.442748 8.469440 6.967875 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750252 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432154 4.094503 6.831742 4.141343 4.714050 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707784 1.467784 9.228708 9.083719 25 C 4.595902 4.086202 7.275285 5.192039 4.733799 26 C 9.103093 9.074956 2.508353 10.470054 10.447744 27 C 8.047277 7.457058 2.478026 9.345289 8.832442 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363055 8.615401 3.758024 10.640926 9.976630 30 C 10.408465 9.852929 4.267242 11.726632 11.228112 31 C 11.747810 11.061668 5.696008 13.049149 12.424065 32 H 2.755002 3.850920 4.315680 3.987153 4.823610 33 H 4.123103 4.469312 3.602999 5.447138 5.719568 34 H 2.910733 4.164711 4.700103 4.191948 5.160254 35 H 4.557900 3.809598 4.073064 5.580081 4.970290 36 H 3.372664 2.980546 5.339609 4.158634 3.833327 37 H 4.559702 4.612161 4.325552 5.527748 5.568757 38 H 3.982590 2.870655 4.855548 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338935 4.593259 7.099254 3.973363 5.092390 43 H 7.563117 8.277385 2.219312 8.917084 9.545821 44 H 5.476807 4.611395 7.992609 5.951927 5.145313 45 H 9.243348 9.483325 2.740964 10.615402 10.832426 46 H 7.267090 6.483110 2.664671 8.519187 7.846955 47 H 11.230667 11.092515 4.655797 12.597288 12.474855 48 H 9.689679 8.684214 4.627762 10.909222 10.008293 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848495 2.536773 9.743061 0.000000 25 C 2.089060 7.647819 5.229296 7.992549 0.000000 26 C 8.946712 3.031412 11.056985 1.403410 9.163935 27 C 7.966000 3.767661 9.666351 1.403456 7.754422 28 C 9.991057 4.412899 12.145605 2.424964 9.996028 29 C 9.120020 4.950958 10.888655 2.425607 8.716447 30 C 10.072137 5.213357 12.072663 2.799705 9.795311 31 C 11.306135 6.618450 13.332005 4.228497 10.879381 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248881 3.772380 6.102532 4.616795 3.889311 34 H 2.646589 4.486131 5.144084 5.965863 4.132300 35 H 6.302707 4.869319 5.724863 4.861531 6.450922 36 H 5.962121 5.803427 4.326554 6.374326 6.414025 37 H 6.875396 4.699025 5.950028 5.372821 7.496383 38 H 3.673158 5.579502 5.078935 5.530388 3.132637 39 H 4.561120 7.205006 3.375561 7.307941 4.113683 40 H 4.628855 8.526015 2.163880 9.961493 5.923754 41 H 5.526699 9.388178 2.146381 9.745327 5.212953 42 H 1.080777 6.913454 4.802095 8.234454 3.148975 43 H 7.577629 1.081162 9.804316 2.946043 8.441358 44 H 3.134277 8.478485 5.777509 8.573170 1.081169 45 H 9.129578 2.740625 11.320890 2.164255 9.571491 46 H 7.305479 4.027148 8.744223 2.147713 6.984351 47 H 10.875726 5.078811 13.146375 3.409895 10.940132 48 H 9.419682 5.892390 11.023344 3.410798 8.786241 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132637 8.076684 7.510989 8.385687 33 H 5.721016 4.889208 6.811799 6.127451 6.989182 34 H 7.010735 6.408451 8.228723 7.720476 8.544535 35 H 6.183972 4.658831 7.121699 5.839242 6.976740 36 H 7.659732 6.338597 8.713610 7.572290 8.678392 37 H 6.511569 5.577255 7.608503 6.821619 7.746686 38 H 6.870228 5.151937 7.714898 6.226457 7.437774 39 H 8.702326 6.877805 9.572999 7.942246 9.238211 40 H 11.146307 10.185169 12.371091 11.508806 12.540432 41 H 11.132324 9.362305 12.046868 10.424757 11.728064 42 H 9.267911 8.513024 10.394510 9.725253 10.605111 43 H 2.929417 4.310468 4.261212 5.311815 5.293563 44 H 9.747168 8.184590 10.470880 9.027827 10.143987 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303192 3.305283 0.000000 34 H 9.906929 2.580051 1.778741 0.000000 35 H 8.216298 3.061734 4.281751 4.724169 0.000000 36 H 9.953351 2.502550 4.741061 4.523081 1.775829 37 H 9.053017 2.485091 4.904462 4.855809 1.774381 38 H 8.601990 4.033102 2.562090 3.473269 3.482402 39 H 10.377899 4.302692 4.507414 4.623819 3.485579 40 H 13.889908 4.520848 6.126348 4.664963 6.461759 41 H 12.858349 5.800979 6.571343 6.164229 5.526217 42 H 11.887121 4.723771 3.643594 2.545260 6.708989 43 H 6.627846 5.173382 4.588810 5.251778 5.931969 44 H 11.133479 6.856812 4.778917 5.183879 7.047006 45 H 4.583456 6.843935 5.938131 7.036825 6.643041 46 H 4.598775 5.559552 4.387155 5.894366 3.816415 47 H 2.672886 8.958303 7.709254 9.076302 8.137517 48 H 2.673323 8.039374 6.611455 8.245434 6.065170 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662396 2.400290 0.000000 40 H 4.973877 6.189573 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736812 2.502194 4.302630 42 H 6.196090 7.014370 4.497943 5.229191 4.223843 43 H 6.849704 5.676356 6.556617 8.259970 9.370426 44 H 7.089797 8.242461 3.651739 4.471457 6.714675 45 H 7.968621 6.711995 7.407894 9.222118 11.204177 46 H 5.511482 4.978151 4.227643 5.849156 9.409794 47 H 9.698654 8.516805 8.751727 10.635866 13.286645 48 H 7.819857 7.242106 6.308637 7.905737 11.833668 41 42 43 44 45 41 H 0.000000 42 H 5.994513 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418931 4.165960 9.274579 0.000000 45 H 11.589064 9.330004 2.284383 10.237060 0.000000 46 H 8.332393 7.915404 4.775613 7.386101 4.298246 47 H 13.104343 11.234564 4.719096 11.424084 2.460391 48 H 10.350173 10.114451 6.331450 8.976876 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217522434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674649438 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.77D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3334 2810. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1096. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1463 487. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001096 -0.000001629 -0.000001296 2 9 0.000000649 -0.000000939 0.000000735 3 9 -0.000000534 0.000000915 0.000002167 4 8 -0.000000423 0.000000710 0.000000516 5 7 0.000000604 -0.000000482 0.000001838 6 7 0.000000293 -0.000000178 -0.000001266 7 7 -0.000000167 0.000000223 0.000002540 8 7 0.000000305 -0.000000098 0.000003382 9 7 -0.000000471 0.000000888 -0.000002795 10 6 -0.000000072 0.000000092 0.000000479 11 6 0.000000081 -0.000000155 -0.000000546 12 6 0.000000335 -0.000000515 0.000001042 13 6 -0.000000186 0.000000254 0.000000926 14 6 -0.000000371 0.000000480 -0.000001088 15 6 -0.000000005 -0.000000522 -0.000000741 16 6 0.000000234 -0.000000242 0.000001150 17 6 -0.000000657 0.000001022 0.000001200 18 6 0.000000701 -0.000000723 -0.000001295 19 6 0.000000106 -0.000000040 0.000001548 20 6 -0.000000781 0.000001273 0.000001596 21 6 0.000000567 -0.000000785 0.000002532 22 6 0.000000868 -0.000001241 -0.000001761 23 6 -0.000000535 0.000000713 0.000001686 24 6 0.000000109 -0.000000368 -0.000001797 25 6 -0.000000175 0.000000151 0.000002978 26 6 0.000000330 -0.000000777 -0.000002325 27 6 -0.000000246 0.000000349 -0.000001444 28 6 0.000000296 -0.000000467 -0.000002506 29 6 -0.000000557 0.000000699 -0.000001803 30 6 -0.000000135 0.000000303 -0.000002348 31 6 -0.000000761 0.000000484 -0.000002349 32 1 0.000000394 -0.000000579 -0.000000553 33 1 0.000000451 -0.000000691 0.000000734 34 1 0.000000813 -0.000001101 0.000000894 35 1 -0.000000628 0.000000927 -0.000001157 36 1 -0.000000535 0.000000771 -0.000000792 37 1 -0.000000258 0.000000312 -0.000001782 38 1 -0.000000467 0.000000712 0.000001070 39 1 -0.000000970 0.000001435 0.000001069 40 1 0.000000318 -0.000000451 0.000001593 41 1 -0.000001190 0.000001831 0.000001837 42 1 0.000000871 -0.000001249 0.000002631 43 1 0.000001156 -0.000001880 -0.000001881 44 1 -0.000000375 0.000000706 0.000003558 45 1 0.000000866 -0.000001310 -0.000002510 46 1 -0.000000508 0.000000708 -0.000001182 47 1 0.000000461 -0.000000788 -0.000002904 48 1 -0.000000895 0.000001250 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000049 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= -9.55D-12 DEPred=-7.12D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 7.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-3.56891369D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 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0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.553640D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626063 2 9 0 -3.561108 -1.002404 1.756597 3 9 0 -6.955651 -0.902761 -1.472372 4 8 0 -0.769953 0.268951 -1.209485 5 7 0 -2.130617 1.985610 0.760069 6 7 0 1.554262 -1.071636 0.258285 7 7 0 -1.849553 2.695017 -0.354475 8 7 0 -3.718485 3.485796 0.630265 9 7 0 8.607270 0.942449 -1.740270 10 6 0 -1.496285 -0.218681 -0.105503 11 6 0 -0.874464 -1.586276 0.302042 12 6 0 -1.374062 0.792762 1.062287 13 6 0 -2.971538 -0.418619 -0.465978 14 6 0 -0.802686 -2.538964 -0.892611 15 6 0 0.487236 -1.411445 0.912905 16 6 0 -3.933903 -0.794983 0.471495 17 6 0 -3.418634 -0.215436 -1.772593 18 6 0 2.653128 -0.967869 1.079330 19 6 0 -5.274815 -0.964052 0.165433 20 6 0 -4.753960 -0.374367 -2.131856 21 6 0 -3.251884 2.459106 1.323201 22 6 0 2.408396 -1.239986 2.402975 23 6 0 -5.662020 -0.746224 -1.150354 24 6 0 3.939744 -0.572674 0.493815 25 6 0 -2.830403 3.583199 -0.386460 26 6 0 5.137018 -0.648863 1.222025 27 6 0 3.977537 -0.103093 -0.828212 28 6 0 6.339013 -0.258806 0.653341 29 6 0 5.174329 0.288140 -1.408386 30 6 0 6.362762 0.213456 -0.667793 31 6 0 7.599857 0.615099 -1.259171 32 1 0 -1.534431 -2.011544 1.065251 33 1 0 -0.322352 1.061074 1.186852 34 1 0 -1.753681 0.384205 1.997447 35 1 0 -0.131601 -2.137464 -1.653283 36 1 0 -1.793622 -2.675188 -1.333739 37 1 0 -0.427014 -3.514973 -0.574567 38 1 0 -0.980846 1.219559 -1.284094 39 1 0 -2.686655 0.069167 -2.520300 40 1 0 -5.989028 -1.252765 0.927832 41 1 0 -5.091592 -0.214704 -3.150116 42 1 0 -3.676764 2.036306 2.222532 43 1 0 3.091388 -1.215993 3.240744 44 1 0 -2.896498 4.326358 -1.168938 45 1 0 5.135845 -1.027329 2.239276 46 1 0 3.051001 -0.047935 -1.389655 47 1 0 7.261725 -0.321984 1.221124 48 1 0 5.196964 0.653335 -2.430197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998510 3.459422 6.050408 2.945755 0.000000 6 N 2.562240 5.330736 8.685754 3.058350 4.814237 7 N 5.872962 4.588787 6.345545 2.789691 1.350728 8 N 7.093370 4.630046 5.844635 4.735675 2.188317 9 N 9.346144 12.809370 15.674217 9.416350 11.074389 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371543 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423331 2.826776 14 C 3.952533 4.121676 6.393141 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251128 9.942034 4.299521 5.631090 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139678 4.562308 21 C 5.881791 3.502214 5.730207 4.167885 1.341102 22 C 1.712961 6.009095 10.139892 5.042684 5.805709 23 C 7.502192 3.595806 1.342267 4.996638 4.856279 24 C 3.976361 7.618534 11.076302 5.078465 6.592798 25 C 7.018096 5.114135 6.190372 3.988366 2.087228 26 C 4.704354 8.721705 12.391807 6.453443 7.744183 27 C 4.966229 8.020048 10.981303 4.777285 6.647922 28 C 6.078595 9.989119 13.478925 7.367907 8.762615 29 C 6.285157 9.380324 12.188468 5.947640 7.806781 30 C 6.760331 10.287817 13.389302 7.153470 8.792998 31 C 8.185126 11.673830 14.635989 8.377112 10.031837 32 H 2.798065 2.367223 6.087574 3.310515 4.052878 33 H 3.247190 3.882279 7.411395 2.563247 2.075267 34 H 3.287756 2.290738 6.384075 3.356400 2.058564 35 H 4.398902 4.967612 6.937210 2.528890 5.178811 36 H 4.822858 3.933496 5.459603 3.119501 5.120609 37 H 3.893301 4.644338 7.088921 3.852117 5.911001 38 H 5.147893 4.565158 6.343342 0.976575 2.467268 39 H 6.424914 4.494973 4.501902 2.330643 3.839630 40 H 6.968555 2.577660 2.611099 5.841445 5.040095 41 H 8.343927 5.199874 2.600570 4.761988 5.375715 42 H 5.775820 3.076399 5.748176 4.832374 2.128835 43 H 2.450049 6.819386 11.102008 6.076147 6.608582 44 H 7.960991 6.115241 6.626650 4.581091 3.128377 45 H 4.437414 8.710372 12.648957 6.960800 8.004206 46 H 4.891119 7.384436 10.043438 3.838303 5.967059 47 H 6.783149 10.857413 14.481920 8.412189 9.682647 48 H 7.108836 9.847565 12.289219 6.102621 8.102234 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692851 12.806728 0.000000 10 C 3.188372 2.945577 4.382086 10.300607 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368400 1.549739 13 C 4.629671 3.311498 4.123607 11.727963 1.531760 14 C 3.005465 5.364707 6.864311 10.069063 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148113 4.289135 12.852688 2.570415 17 C 5.439416 3.597752 4.422980 12.081561 2.544528 18 C 1.375641 5.978851 7.786799 6.859393 4.379811 19 C 6.830556 5.038999 4.737022 14.141383 3.860864 20 C 6.781787 4.584298 4.858228 13.431672 3.839634 21 C 6.057989 2.199269 1.323619 12.341986 3.506261 22 C 2.314644 6.420118 7.938148 7.768883 4.752059 23 C 7.359680 5.197160 4.985772 14.380968 4.327050 24 C 2.448461 6.701743 8.668233 5.391895 5.480411 25 C 6.427167 1.323615 1.353480 11.816376 4.038948 26 C 3.734122 7.904369 9.791093 4.832196 6.778503 27 C 2.826803 6.481421 8.616033 4.833160 5.522536 28 C 4.869353 8.763183 10.732001 3.509613 7.872061 29 C 4.210898 7.499247 9.667639 3.510463 6.815531 30 C 5.062682 8.584779 10.678235 2.592191 7.890978 31 C 6.457319 9.717812 11.828598 1.163398 9.206842 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988707 2.716211 4.209844 9.397886 2.164734 34 H 4.010816 3.298573 3.917845 11.028666 2.202754 35 H 2.762647 5.290665 7.049921 9.266137 2.817750 36 H 4.039090 5.459046 6.746860 11.019578 2.762498 37 H 3.254073 6.374640 7.829187 10.141289 3.496985 38 H 3.749038 1.948286 4.036740 9.602961 1.929582 39 H 5.196860 3.505229 4.760681 11.354462 2.707597 40 H 7.575112 5.862129 5.262876 14.999655 4.724600 41 H 7.517906 5.176187 5.465383 13.819750 4.711254 42 H 6.393841 3.227006 2.153619 12.953679 3.906303 43 H 3.358371 7.254964 8.677315 7.739142 5.765306 44 H 7.140349 2.102550 2.149266 12.004746 4.873281 45 H 4.093167 8.329417 10.067590 5.636276 7.080752 46 H 2.450285 5.710588 7.898941 5.654725 4.728215 47 H 5.836452 9.726263 11.636723 3.489861 8.858519 48 H 4.844867 7.624335 9.842484 3.491386 7.138921 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834941 4.485681 17 C 3.557543 3.637758 1.395858 3.607815 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446224 4.371112 2.449747 4.857956 5.827529 20 C 4.737412 4.794627 2.440110 4.672662 6.149490 21 C 4.802084 2.524083 3.400156 5.990751 5.397270 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073049 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515805 6.979309 5.317811 3.577567 25 C 5.569848 3.465015 4.005096 6.469057 6.135270 26 C 6.153294 6.670679 8.285593 6.582116 4.722029 27 C 5.198002 5.745968 6.965660 5.365459 4.114058 28 C 7.343013 7.795162 9.378954 7.654603 5.969861 29 C 6.559489 7.017142 8.230600 6.631987 5.499620 30 C 7.520443 7.949039 9.357853 7.679193 6.297676 31 C 8.893681 9.271027 10.651390 8.982495 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744124 1.088832 2.862894 4.219211 3.069576 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728840 39 H 3.740340 3.883480 2.130571 3.605698 4.904354 40 H 5.163488 5.049770 3.426916 5.645038 6.478224 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966313 2.862692 3.708381 6.236789 5.562464 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419630 4.447750 4.797353 7.182830 6.978976 45 H 6.339488 6.861262 8.568464 6.881853 4.849368 46 H 4.542864 5.128350 6.104225 4.615537 3.705918 47 H 8.284970 8.708887 10.371853 8.626564 6.868452 48 H 7.024473 7.442799 8.469455 6.967836 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432149 4.094499 6.831748 4.141339 4.714046 22 C 6.644803 7.241502 1.373309 8.007151 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467783 9.228711 9.083719 25 C 4.595898 4.086197 7.275291 5.192035 4.733794 26 C 9.103090 9.074953 2.508353 10.470052 10.447742 27 C 8.047288 7.457066 2.478026 9.345298 8.832447 28 C 10.288506 10.054786 3.777563 11.645446 11.437863 29 C 9.363065 8.615408 3.758024 10.640935 9.976634 30 C 10.408470 9.852931 4.267242 11.726636 11.228113 31 C 11.747815 11.061670 5.696008 13.049153 12.424066 32 H 2.755002 3.850920 4.315681 3.987152 4.823610 33 H 4.123104 4.469312 3.603005 5.447138 5.719568 34 H 2.910736 4.164713 4.700107 4.191951 5.160257 35 H 4.557899 3.809595 4.073063 5.580079 4.970286 36 H 3.372661 2.980543 5.339608 4.158630 3.833323 37 H 4.559700 4.612158 4.325551 5.527746 5.568753 38 H 3.982589 2.870654 4.855551 5.030651 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338929 4.593256 7.099261 3.973358 5.092386 43 H 7.563115 8.277382 2.219313 8.917083 9.545819 44 H 5.476803 4.611391 7.992615 5.951922 5.145308 45 H 9.243341 9.483321 2.740966 10.615397 10.832423 46 H 7.267107 6.483123 2.664670 8.519201 7.846964 47 H 11.230662 11.092510 4.655797 12.597284 12.474851 48 H 9.689694 8.684224 4.627762 10.909234 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711834 8.831849 0.000000 24 C 7.848508 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229292 7.992562 0.000000 26 C 8.946696 3.031410 11.056983 1.403410 9.163917 27 C 7.966051 3.767665 9.666357 1.403456 7.754479 28 C 9.991049 4.412899 12.145603 2.424964 9.996018 29 C 9.120072 4.950962 10.888661 2.425607 8.716506 30 C 10.072160 5.213360 12.072665 2.799705 9.795336 31 C 11.306161 6.618453 13.332007 4.228497 10.879410 32 H 4.796133 4.234465 4.852518 5.688891 5.923526 33 H 3.248883 3.772376 6.102533 4.616805 3.889312 34 H 2.646589 4.486127 5.144087 5.965871 4.132301 35 H 6.302705 4.869320 5.724860 4.861527 6.450920 36 H 5.962116 5.803429 4.326550 6.374323 6.414020 37 H 6.875393 4.699029 5.950024 5.372815 7.496380 38 H 3.673156 5.579498 5.078935 5.530394 3.132635 39 H 4.561118 7.205003 3.375561 7.307942 4.113679 40 H 4.628851 8.526015 2.163879 9.961496 5.923751 41 H 5.526695 9.388176 2.146381 9.745327 5.212949 42 H 1.080777 6.913452 4.802091 8.234466 3.148975 43 H 7.577627 1.081162 9.804314 2.946046 8.441355 44 H 3.134276 8.478482 5.777504 8.573183 1.081169 45 H 9.129535 2.740620 11.320887 2.164256 9.571445 46 H 7.305559 4.027153 8.744233 2.147713 6.984444 47 H 10.875700 5.078809 13.146371 3.409895 10.940102 48 H 9.419757 5.892395 11.023352 3.410798 8.786330 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810999 6.132633 8.076687 7.510984 8.385686 33 H 5.721000 4.889255 6.811791 6.127494 6.989200 34 H 7.010723 6.408484 8.228717 7.720508 8.544549 35 H 6.183986 4.658801 7.121707 5.839214 6.976730 36 H 7.659744 6.338573 8.713617 7.572266 8.678383 37 H 6.511588 5.577215 7.608515 6.821580 7.746672 38 H 6.870218 5.151970 7.714891 6.226489 7.437785 39 H 8.702323 6.877812 9.572996 7.942252 9.238212 40 H 11.146306 10.185178 12.371091 11.508815 12.540436 41 H 11.132321 9.362307 12.046865 10.424759 11.728064 42 H 9.267896 8.513072 10.394502 9.725301 10.605133 43 H 2.929413 4.310477 4.261211 5.311824 5.293569 44 H 9.747148 8.184649 10.470869 9.027889 10.144013 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303211 3.305284 0.000000 34 H 9.906944 2.580053 1.778741 0.000000 35 H 8.216287 3.061735 4.281752 4.724171 0.000000 36 H 9.953340 2.502550 4.741061 4.523082 1.775829 37 H 9.053001 2.485091 4.904462 4.855810 1.774381 38 H 8.602003 4.033101 2.562090 3.473269 3.482402 39 H 10.377901 4.302692 4.507414 4.623822 3.485576 40 H 13.889913 4.520848 6.126349 4.664966 6.461757 41 H 12.858348 5.800979 6.571343 6.164232 5.526213 42 H 11.887147 4.723768 3.643596 2.545260 6.708985 43 H 6.627852 5.173382 4.588805 5.251773 5.931970 44 H 11.133510 6.856810 4.778918 5.183879 7.047003 45 H 4.583455 6.843946 5.938092 7.036794 6.643071 46 H 4.598775 5.559542 4.387231 5.894419 3.816358 47 H 2.672886 8.958308 7.709232 9.076284 8.137534 48 H 2.673323 8.039366 6.611516 8.245479 6.065126 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662394 2.400290 0.000000 40 H 4.973874 6.189571 6.007236 4.954067 0.000000 41 H 4.497757 6.267656 4.736812 2.502193 4.302630 42 H 6.196084 7.014366 4.497941 5.229188 4.223837 43 H 6.849705 5.676360 6.556612 8.259967 9.370426 44 H 7.089791 8.242457 3.651737 4.471453 6.714671 45 H 7.968649 6.712040 7.407870 9.222113 11.204173 46 H 5.511438 4.978083 4.227703 5.849169 9.409808 47 H 9.698670 8.516830 8.751711 10.635861 13.286641 48 H 7.819819 7.242049 6.308684 7.905746 11.833680 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418926 4.165960 9.274575 0.000000 45 H 11.589062 9.329963 2.284367 10.237012 0.000000 46 H 8.332398 7.915477 4.775624 7.386197 4.298246 47 H 13.104339 11.234540 4.719092 11.424053 2.460389 48 H 10.350177 10.114521 6.331461 8.976970 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215153354 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672280383 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2291. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000785 -0.000001317 -0.000001080 2 9 0.000000666 -0.000000956 0.000000854 3 9 -0.000000595 0.000000915 0.000002147 4 8 -0.000000477 0.000000622 0.000000395 5 7 0.000000098 -0.000000345 0.000001992 6 7 -0.000000196 -0.000000192 -0.000000994 7 7 -0.000000041 0.000000170 0.000001899 8 7 0.000000310 -0.000000533 0.000003279 9 7 -0.000000718 0.000000817 -0.000002664 10 6 0.000000050 0.000000043 0.000000512 11 6 0.000000202 -0.000000206 -0.000000476 12 6 0.000000544 -0.000000671 0.000000943 13 6 -0.000000120 0.000000341 0.000000892 14 6 -0.000000366 0.000000513 -0.000001095 15 6 0.000000742 -0.000000557 -0.000001214 16 6 0.000000116 -0.000000218 0.000001116 17 6 -0.000000699 0.000001053 0.000001148 18 6 0.000000071 -0.000000548 -0.000001830 19 6 -0.000000032 -0.000000015 0.000001372 20 6 -0.000000869 0.000001220 0.000001659 21 6 0.000000519 -0.000000605 0.000002805 22 6 0.000000959 -0.000001628 -0.000001402 23 6 -0.000000282 0.000000726 0.000001829 24 6 0.000000181 -0.000000330 -0.000001836 25 6 0.000000013 0.000000365 0.000003388 26 6 0.000000752 -0.000000757 -0.000002234 27 6 -0.000000293 0.000000485 -0.000001745 28 6 0.000000272 -0.000000378 -0.000002837 29 6 -0.000000257 0.000000694 -0.000001589 30 6 -0.000000189 0.000000281 -0.000002258 31 6 -0.000000653 0.000000513 -0.000002443 32 1 0.000000372 -0.000000598 -0.000000496 33 1 0.000000484 -0.000000660 0.000000756 34 1 0.000000719 -0.000001123 0.000000911 35 1 -0.000000669 0.000000910 -0.000001097 36 1 -0.000000544 0.000000748 -0.000000813 37 1 -0.000000264 0.000000321 -0.000001801 38 1 -0.000000453 0.000000750 0.000001100 39 1 -0.000000906 0.000001449 0.000001102 40 1 0.000000381 -0.000000443 0.000001602 41 1 -0.000001178 0.000001830 0.000001845 42 1 0.000000873 -0.000001184 0.000002535 43 1 0.000001337 -0.000001894 -0.000001734 44 1 -0.000000361 0.000000645 0.000003565 45 1 0.000000804 -0.000001422 -0.000002441 46 1 -0.000000542 0.000000735 -0.000001124 47 1 0.000000404 -0.000000844 -0.000002915 48 1 -0.000000948 0.000001279 -0.000001528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003565 RMS 0.000001214 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 0.000000070 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= 8.19D-12 DEPred=-1.55D-11 R=-5.27D-01 Trust test=-5.27D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-7.09444737D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004506 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 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A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 -0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 -0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 -0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00001 -0.00001 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00001 -0.00001 -3.12498 D3 -0.00448 0.00000 0.00000 0.00001 0.00001 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12581 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94365 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26058 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00431 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 -0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00237 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 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0.00000 -0.00000 -0.00000 1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 -0.00000 -0.00000 -0.95167 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 -0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 0.00001 0.00001 1.88130 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24754 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15294 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00141 D69 -0.00613 0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12595 -0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96456 0.00000 0.00000 0.00006 0.00006 -2.96449 D90 0.17929 0.00000 0.00000 0.00006 0.00006 0.17936 D91 0.19231 0.00000 0.00000 0.00007 0.00007 0.19237 D92 -2.94703 0.00000 0.00000 0.00007 0.00007 -2.94696 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000300 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.772316D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641756 2.626070 2 9 0 -3.561106 -1.002388 1.756606 3 9 0 -6.955656 -0.902760 -1.472355 4 8 0 -0.769954 0.268925 -1.209498 5 7 0 -2.130605 1.985612 0.760043 6 7 0 1.554257 -1.071638 0.258291 7 7 0 -1.849539 2.695006 -0.354510 8 7 0 -3.718459 3.485811 0.630232 9 7 0 8.607256 0.942493 -1.740255 10 6 0 -1.496284 -0.218691 -0.105508 11 6 0 -0.874467 -1.586284 0.302052 12 6 0 -1.374055 0.792764 1.062271 13 6 0 -2.971539 -0.418627 -0.465977 14 6 0 -0.802693 -2.538985 -0.892591 15 6 0 0.487233 -1.411450 0.912912 16 6 0 -3.933903 -0.794977 0.471503 17 6 0 -3.418637 -0.215455 -1.772592 18 6 0 2.653124 -0.967873 1.079333 19 6 0 -5.274816 -0.964043 0.165446 20 6 0 -4.753964 -0.374383 -2.131851 21 6 0 -3.251864 2.459124 1.323176 22 6 0 2.408398 -1.239997 2.402977 23 6 0 -5.662024 -0.746226 -1.150342 24 6 0 3.939739 -0.572672 0.493818 25 6 0 -2.830380 3.583197 -0.386497 26 6 0 5.137024 -0.648934 1.222002 27 6 0 3.977518 -0.103010 -0.828181 28 6 0 6.339017 -0.258867 0.653321 29 6 0 5.174308 0.288234 -1.408351 30 6 0 6.362753 0.213479 -0.667784 31 6 0 7.599845 0.615134 -1.259158 32 1 0 -1.534435 -2.011542 1.065266 33 1 0 -0.322344 1.061072 1.186834 34 1 0 -1.753677 0.384216 1.997435 35 1 0 -0.131606 -2.137495 -1.653268 36 1 0 -1.793629 -2.675210 -1.333717 37 1 0 -0.427023 -3.514992 -0.574537 38 1 0 -0.980840 1.219535 -1.284114 39 1 0 -2.686658 0.069138 -2.520303 40 1 0 -5.989029 -1.252745 0.927850 41 1 0 -5.091599 -0.214728 -3.150111 42 1 0 -3.676745 2.036336 2.222513 43 1 0 3.091394 -1.216002 3.240744 44 1 0 -2.896472 4.326350 -1.168982 45 1 0 5.135860 -1.027471 2.239227 46 1 0 3.050973 -0.047798 -1.389604 47 1 0 7.261739 -0.322102 1.221082 48 1 0 5.196932 0.653493 -2.430139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549464 4.266678 6.301179 0.000000 5 N 4.998522 3.459424 6.050406 2.945756 0.000000 6 N 2.562240 5.330730 8.685752 3.058344 4.814223 7 N 5.872973 4.588789 6.345544 2.789691 1.350728 8 N 7.093380 4.630054 5.844645 4.735678 2.188316 9 N 9.346141 12.809357 15.674214 9.416340 11.074351 10 C 3.816996 2.888795 5.669300 1.408588 2.451631 11 C 2.840745 3.110416 6.371545 2.395310 3.813932 12 C 3.594299 2.913394 6.360299 2.408377 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826775 14 C 3.952528 4.121676 6.393146 2.825926 4.996651 15 C 1.749683 4.155503 7.832297 2.984762 4.291442 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231274 3.618674 3.615665 2.750859 3.594156 18 C 2.537152 6.251124 9.942033 4.299521 5.631083 19 C 6.550695 2.338817 2.347631 4.868723 4.352019 20 C 7.391097 4.115507 2.358297 4.139676 4.562306 21 C 5.881802 3.502221 5.730213 4.167888 1.341102 22 C 1.712962 6.009096 10.139894 5.042692 5.805716 23 C 7.502193 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618527 11.076300 5.078462 6.592782 25 C 7.018106 5.114141 6.190380 3.988369 2.087227 26 C 4.704354 8.721708 12.391808 6.453452 7.744203 27 C 4.966227 8.020028 10.981296 4.777261 6.647854 28 C 6.078595 9.989119 13.478926 7.367912 8.762624 29 C 6.285154 9.380304 12.188461 5.947618 7.806714 30 C 6.760329 10.287806 13.389299 7.153463 8.792967 31 C 8.185124 11.673818 14.635985 8.377103 10.031802 32 H 2.798063 2.367222 6.087574 3.310516 4.052878 33 H 3.247201 3.882278 7.411394 2.563251 2.075267 34 H 3.287767 2.290736 6.384070 3.356400 2.058563 35 H 4.398897 4.967612 6.937215 2.528888 5.178810 36 H 4.822854 3.933498 5.459609 3.119499 5.120610 37 H 3.893292 4.644339 7.088926 3.852117 5.911001 38 H 5.147901 4.565160 6.343343 0.976575 2.467267 39 H 6.424918 4.494973 4.501902 2.330640 3.839627 40 H 6.968555 2.577659 2.611100 5.841445 5.040094 41 H 8.343930 5.199874 2.600570 4.761987 5.375712 42 H 5.775830 3.076408 5.748182 4.832378 2.128835 43 H 2.450051 6.819387 11.102011 6.076156 6.608592 44 H 7.961001 6.115247 6.626659 4.581093 3.128377 45 H 4.437415 8.710383 12.648959 6.960818 8.004260 46 H 4.891116 7.384407 10.043428 3.838259 5.966950 47 H 6.783150 10.857419 14.481923 8.412201 9.682677 48 H 7.108833 9.847538 12.289210 6.102589 8.102136 6 7 8 9 10 6 N 0.000000 7 N 5.113605 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692809 12.806675 0.000000 10 C 3.188365 2.945577 4.382090 10.300596 0.000000 11 C 2.483038 4.439739 5.824272 10.023413 1.556622 12 C 3.563340 2.419066 3.596581 10.368372 1.549738 13 C 4.629667 3.311498 4.123615 11.727954 1.531760 14 C 3.005470 5.364706 6.864317 10.069079 2.546435 15 C 1.297128 4.891814 6.461495 8.860875 2.528674 16 C 5.499264 4.148114 4.289144 12.852679 2.570415 17 C 5.439413 3.597750 4.422988 12.081556 2.544528 18 C 1.375640 5.978843 7.786788 6.859392 4.379807 19 C 6.830552 5.038999 4.737032 14.141376 3.860864 20 C 6.781785 4.584296 4.858237 13.431669 3.839634 21 C 6.057975 2.199269 1.323619 12.341941 3.506265 22 C 2.314645 6.420126 7.938152 7.768879 4.752063 23 C 7.359677 5.197159 4.985782 14.380963 4.327049 24 C 2.448461 6.701725 8.668211 5.391894 5.480405 25 C 6.427153 1.323615 1.353479 11.816324 4.038951 26 C 3.734118 7.904391 9.791113 4.832195 6.778508 27 C 2.826810 6.481346 8.615954 4.833159 5.522513 28 C 4.869350 8.763193 10.732007 3.509612 7.872063 29 C 4.210904 7.499170 9.667555 3.510463 6.815509 30 C 5.062683 8.584746 10.678195 2.592190 7.890968 31 C 6.457320 9.717773 11.828550 1.163398 9.206831 32 H 3.327859 4.926119 5.931282 10.929371 2.141607 33 H 2.988691 2.716212 4.209841 9.397854 2.164735 34 H 4.010806 3.298573 3.917844 11.028641 2.202753 35 H 2.762652 5.290664 7.049926 9.266154 2.817749 36 H 4.039093 5.459046 6.746869 11.019594 2.762498 37 H 3.254083 6.374640 7.829192 10.141315 3.496985 38 H 3.749027 1.948285 4.036742 9.602937 1.929583 39 H 5.196857 3.505226 4.760687 11.354458 2.707596 40 H 7.575109 5.862129 5.262886 14.999646 4.724600 41 H 7.517905 5.176185 5.465391 13.819749 4.711254 42 H 6.393829 3.227006 2.153618 12.953636 3.906308 43 H 3.358371 7.254974 8.677322 7.739133 5.765312 44 H 7.140334 2.102550 2.149265 12.004691 4.873285 45 H 4.093157 8.329472 10.067649 5.636277 7.080766 46 H 2.450299 5.710465 7.898819 5.654724 4.728177 47 H 5.836447 9.726296 11.636755 3.489861 8.858527 48 H 4.844875 7.624223 9.842363 3.491385 7.138891 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062973 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069650 1.395225 3.834943 4.485681 17 C 3.557544 3.637756 1.395858 3.607819 4.888575 18 C 3.664765 4.395259 5.858881 4.277797 2.217102 19 C 4.446225 4.371110 2.449747 4.857960 5.827529 20 C 4.737413 4.794626 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990756 5.397269 22 C 3.912928 4.498506 6.152175 4.781134 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515792 6.979304 5.317817 3.577567 25 C 5.569851 3.465016 4.005102 6.469062 6.135269 26 C 6.153289 6.670694 8.285596 6.582100 4.722025 27 C 5.198008 5.745916 6.965644 5.365495 4.114062 28 C 7.343009 7.795168 9.378955 7.654594 5.969858 29 C 6.559495 7.017092 8.230585 6.632022 5.499623 30 C 7.520444 7.949016 9.357846 7.679206 6.297675 31 C 8.893682 9.271001 10.651382 8.982509 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616068 34 H 2.744122 1.088832 2.862891 4.219209 3.069574 35 H 2.163088 4.183807 3.525533 1.090954 2.737769 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704547 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740341 3.883478 2.130570 3.605701 4.904355 40 H 5.163488 5.049768 3.426916 5.645041 6.478223 41 H 5.619857 5.707831 3.426486 5.375247 7.004546 42 H 4.966317 2.862694 3.708387 6.236795 5.562463 43 H 4.949856 5.359208 7.150855 5.830837 3.498379 44 H 6.419633 4.447749 4.797360 7.182835 6.978975 45 H 6.339476 6.861302 8.568473 6.881815 4.849359 46 H 4.542876 5.128266 6.104200 4.615602 3.705926 47 H 8.284964 8.708908 10.371859 8.626543 6.868448 48 H 7.024483 7.442728 8.469433 6.967889 6.133616 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750252 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432157 4.094504 6.831739 4.141346 4.714051 22 C 6.644804 7.241506 1.373309 8.007152 8.521349 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876811 7.707783 1.467784 9.228707 9.083718 25 C 4.595905 4.086204 7.275282 5.192042 4.733802 26 C 9.103093 9.074957 2.508353 10.470054 10.447744 27 C 8.047272 7.457055 2.478026 9.345286 8.832439 28 C 10.288507 10.054788 3.777563 11.645447 11.437865 29 C 9.363050 8.615398 3.758024 10.640922 9.976628 30 C 10.408462 9.852927 4.267241 11.726630 11.228111 31 C 11.747806 11.061665 5.696007 13.049145 12.424063 32 H 2.755002 3.850920 4.315680 3.987153 4.823610 33 H 4.123103 4.469312 3.602997 5.447137 5.719568 34 H 2.910731 4.164709 4.700101 4.191946 5.160252 35 H 4.557901 3.809600 4.073064 5.580082 4.970292 36 H 3.372665 2.980547 5.339609 4.158636 3.833329 37 H 4.559702 4.612161 4.325553 5.527749 5.568758 38 H 3.982591 2.870655 4.855547 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338938 4.593261 7.099252 3.973365 5.092391 43 H 7.563118 8.277387 2.219312 8.917086 9.545823 44 H 5.476810 4.611398 7.992605 5.951930 5.145317 45 H 9.243350 9.483327 2.740964 10.615403 10.832427 46 H 7.267083 6.483105 2.664671 8.519182 7.846951 47 H 11.230667 11.092515 4.655797 12.597289 12.474856 48 H 9.689672 8.684209 4.627762 10.909217 10.008289 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711840 8.831851 0.000000 24 C 7.848488 2.536773 9.743060 0.000000 25 C 2.089060 7.647821 5.229299 7.992541 0.000000 26 C 8.946715 3.031412 11.056985 1.403410 9.163937 27 C 7.965979 3.767660 9.666348 1.403456 7.754398 28 C 9.991055 4.412900 12.145604 2.424964 9.996026 29 C 9.119999 4.950957 10.888652 2.425606 8.716421 30 C 10.072125 5.213356 12.072661 2.799705 9.795296 31 C 11.306119 6.618449 13.332003 4.228496 10.879363 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772383 6.102532 4.616789 3.889310 34 H 2.646589 4.486134 5.144082 5.965860 4.132300 35 H 6.302708 4.869317 5.724865 4.861533 6.450923 36 H 5.962124 5.803426 4.326556 6.374328 6.414027 37 H 6.875398 4.699022 5.950029 5.372824 7.496384 38 H 3.673158 5.579505 5.078936 5.530384 3.132637 39 H 4.561121 7.205007 3.375561 7.307940 4.113684 40 H 4.628858 8.526015 2.163880 9.961491 5.923758 41 H 5.526700 9.388180 2.146381 9.745327 5.212956 42 H 1.080777 6.913457 4.802097 8.234448 3.148975 43 H 7.577634 1.081162 9.804318 2.946043 8.441362 44 H 3.134276 8.478488 5.777513 8.573161 1.081169 45 H 9.129590 2.740626 11.320891 2.164255 9.571503 46 H 7.305449 4.027147 8.744219 2.147714 6.984316 47 H 10.875729 5.078812 13.146375 3.409895 10.940135 48 H 9.419652 5.892388 11.023340 3.410797 8.786205 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.810993 6.132639 8.076683 7.510990 8.385687 33 H 5.721019 4.889190 6.811799 6.127434 6.989173 34 H 7.010739 6.408439 8.228724 7.720464 8.544528 35 H 6.183968 4.658841 7.121697 5.839252 6.976744 36 H 7.659729 6.338605 8.713608 7.572299 8.678395 37 H 6.511564 5.577270 7.608501 6.821633 7.746692 38 H 6.870230 5.151923 7.714897 6.226444 7.437766 39 H 8.702327 6.877802 9.572998 7.942243 9.238209 40 H 11.146307 10.185165 12.371090 11.508802 12.540429 41 H 11.132324 9.362303 12.046868 10.424756 11.728064 42 H 9.267914 8.513006 10.394509 9.725233 10.605099 43 H 2.929418 4.310466 4.261212 5.311812 5.293561 44 H 9.747170 8.184565 10.470877 9.027799 10.143971 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303181 3.305283 0.000000 34 H 9.906921 2.580051 1.778741 0.000000 35 H 8.216302 3.061734 4.281750 4.724169 0.000000 36 H 9.953354 2.502550 4.741061 4.523081 1.775829 37 H 9.053024 2.485091 4.904461 4.855808 1.774381 38 H 8.601981 4.033102 2.562091 3.473269 3.482402 39 H 10.377897 4.302692 4.507414 4.623818 3.485581 40 H 13.889905 4.520847 6.126348 4.664961 6.461760 41 H 12.858348 5.800979 6.571343 6.164227 5.526219 42 H 11.887107 4.723773 3.643594 2.545261 6.708990 43 H 6.627844 5.173382 4.588814 5.251783 5.931967 44 H 11.133460 6.856813 4.778917 5.183878 7.047007 45 H 4.583456 6.843933 5.938142 7.036835 6.643032 46 H 4.598774 5.559554 4.387128 5.894347 3.816434 47 H 2.672886 8.958301 7.709258 9.076306 8.137511 48 H 2.673323 8.039376 6.611431 8.245416 6.065185 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662397 2.400290 0.000000 40 H 4.973879 6.189574 6.007237 4.954067 0.000000 41 H 4.497762 6.267662 4.736812 2.502194 4.302630 42 H 6.196093 7.014372 4.497943 5.229191 4.223845 43 H 6.849703 5.676353 6.556620 8.259972 9.370427 44 H 7.089799 8.242462 3.651739 4.471459 6.714679 45 H 7.968613 6.711982 7.407900 9.222119 11.204178 46 H 5.511496 4.978175 4.227621 5.849152 9.409789 47 H 9.698649 8.516799 8.751729 10.635866 13.286645 48 H 7.819869 7.242127 6.308617 7.905732 11.833662 41 42 43 44 45 41 H 0.000000 42 H 5.994514 0.000000 43 H 10.431057 7.577743 0.000000 44 H 5.418934 4.165960 9.274583 0.000000 45 H 11.589065 9.330016 2.284387 10.237072 0.000000 46 H 8.332390 7.915377 4.775611 7.386064 4.298246 47 H 13.104343 11.234568 4.719097 11.424087 2.460391 48 H 10.350171 10.114424 6.331447 8.976836 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865638 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8218762180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7675889255 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2477 1011. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3291. Iteration 1 A^-1*A deviation from orthogonality is 4.86D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001268 -0.000001737 -0.000001310 2 9 0.000000661 -0.000000940 0.000000777 3 9 -0.000000520 0.000000915 0.000002171 4 8 -0.000000394 0.000000744 0.000000589 5 7 0.000000556 -0.000000459 0.000001948 6 7 0.000000421 -0.000000166 -0.000001442 7 7 -0.000000105 0.000000280 0.000002646 8 7 0.000000314 -0.000000110 0.000003619 9 7 -0.000000493 0.000000872 -0.000002789 10 6 -0.000000165 0.000000103 0.000000366 11 6 -0.000000030 -0.000000141 -0.000000635 12 6 0.000000278 -0.000000527 0.000001063 13 6 -0.000000278 0.000000228 0.000000955 14 6 -0.000000370 0.000000499 -0.000001102 15 6 -0.000000152 -0.000000504 -0.000000607 16 6 0.000000265 -0.000000215 0.000000950 17 6 -0.000000592 0.000000997 0.000001312 18 6 0.000000804 -0.000000836 -0.000001121 19 6 0.000000193 -0.000000051 0.000001642 20 6 -0.000000696 0.000001305 0.000001559 21 6 0.000000546 -0.000000829 0.000002446 22 6 0.000000815 -0.000001107 -0.000001759 23 6 -0.000000658 0.000000694 0.000001687 24 6 0.000000224 -0.000000375 -0.000001708 25 6 -0.000000203 0.000000108 0.000002718 26 6 0.000000178 -0.000000802 -0.000002310 27 6 -0.000000315 0.000000298 -0.000001369 28 6 0.000000212 -0.000000556 -0.000002265 29 6 -0.000000715 0.000000711 -0.000001955 30 6 -0.000000164 0.000000297 -0.000002348 31 6 -0.000000463 0.000000589 -0.000002479 32 1 0.000000401 -0.000000583 -0.000000552 33 1 0.000000481 -0.000000692 0.000000729 34 1 0.000000849 -0.000001090 0.000000907 35 1 -0.000000630 0.000000920 -0.000001154 36 1 -0.000000515 0.000000780 -0.000000772 37 1 -0.000000251 0.000000305 -0.000001770 38 1 -0.000000469 0.000000679 0.000001063 39 1 -0.000001005 0.000001431 0.000001061 40 1 0.000000293 -0.000000453 0.000001583 41 1 -0.000001203 0.000001833 0.000001818 42 1 0.000000930 -0.000001227 0.000002562 43 1 0.000001065 -0.000001866 -0.000001957 44 1 -0.000000380 0.000000744 0.000003539 45 1 0.000000886 -0.000001261 -0.000002588 46 1 -0.000000516 0.000000707 -0.000001201 47 1 0.000000522 -0.000000781 -0.000002887 48 1 -0.000000879 0.000001266 -0.000001629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003619 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000081 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= 3.68D-11 DEPred=-2.77D-11 R=-1.33D+00 Trust test=-1.33D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.00100296D-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= 2.05009174D-03 Quartic linear search produced a step of -0.79800. Iteration 1 RMS(Cart)= 0.00003715 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 -0.00000 0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 -0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 -0.00000 -0.00000 0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 -0.00000 0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 -0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 -0.00000 0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 0.00000 1.95498 A26 1.90694 -0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 0.00000 0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 0.00000 2.10572 A29 2.03453 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 -0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 -0.00000 0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 0.00000 2.17824 A39 2.08187 -0.00000 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1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 -0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 0.00000 0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 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D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 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 0.000037 0.000004 NO Predicted change in Energy=-3.183997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758230 -1.641763 2.626063 2 9 0 -3.561108 -1.002395 1.756601 3 9 0 -6.955653 -0.902757 -1.472366 4 8 0 -0.769954 0.268943 -1.209490 5 7 0 -2.130612 1.985611 0.760063 6 7 0 1.554260 -1.071635 0.258287 7 7 0 -1.849547 2.695015 -0.354484 8 7 0 -3.718478 3.485798 0.630257 9 7 0 8.607264 0.942466 -1.740265 10 6 0 -1.496285 -0.218684 -0.105505 11 6 0 -0.874466 -1.586279 0.302044 12 6 0 -1.374058 0.792763 1.062282 13 6 0 -2.971538 -0.418620 -0.465977 14 6 0 -0.802689 -2.538969 -0.892607 15 6 0 0.487235 -1.411448 0.912906 16 6 0 -3.933904 -0.794978 0.471498 17 6 0 -3.418635 -0.215441 -1.772592 18 6 0 2.653127 -0.967873 1.079330 19 6 0 -5.274816 -0.964045 0.165438 20 6 0 -4.753961 -0.374371 -2.131854 21 6 0 -3.251877 2.459110 1.323195 22 6 0 2.408398 -1.240001 2.402974 23 6 0 -5.662021 -0.746222 -1.150350 24 6 0 3.939742 -0.572674 0.493816 25 6 0 -2.830396 3.583198 -0.386469 26 6 0 5.137018 -0.648872 1.222023 27 6 0 3.977533 -0.103080 -0.828207 28 6 0 6.339012 -0.258811 0.653339 29 6 0 5.174323 0.288158 -1.408379 30 6 0 6.362758 0.213464 -0.667790 31 6 0 7.599852 0.615113 -1.259167 32 1 0 -1.534433 -2.011544 1.065254 33 1 0 -0.322348 1.061073 1.186845 34 1 0 -1.753677 0.384208 1.997444 35 1 0 -0.131603 -2.137472 -1.653280 36 1 0 -1.793624 -2.675192 -1.333734 37 1 0 -0.427018 -3.514978 -0.574561 38 1 0 -0.980844 1.219553 -1.284100 39 1 0 -2.686656 0.069158 -2.520301 40 1 0 -5.989029 -1.252754 0.927838 41 1 0 -5.091594 -0.214711 -3.150115 42 1 0 -3.676758 2.036312 2.222526 43 1 0 3.091392 -1.216015 3.240742 44 1 0 -2.896490 4.326356 -1.168949 45 1 0 5.135846 -1.027349 2.239269 46 1 0 3.050995 -0.047915 -1.389646 47 1 0 7.261726 -0.321996 1.221119 48 1 0 5.196956 0.653364 -2.430186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549462 4.266677 6.301179 0.000000 5 N 4.998520 3.459420 6.050407 2.945756 0.000000 6 N 2.562240 5.330734 8.685752 3.058347 4.814230 7 N 5.872972 4.588786 6.345545 2.789692 1.350728 8 N 7.093380 4.630043 5.844634 4.735675 2.188316 9 N 9.346144 12.809364 15.674215 9.416346 11.074374 10 C 3.816995 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813932 12 C 3.594298 2.913393 6.360301 2.408376 1.444506 13 C 4.996795 2.372391 4.137678 2.423330 2.826775 14 C 3.952529 4.121679 6.393143 2.825926 4.996651 15 C 1.749683 4.155505 7.832296 2.984761 4.291444 16 C 5.232142 1.354063 3.594606 3.737409 3.326681 17 C 6.231273 3.618674 3.615665 2.750859 3.594158 18 C 2.537153 6.251127 9.942034 4.299522 5.631088 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139677 4.562308 21 C 5.881801 3.502211 5.730206 4.167885 1.341102 22 C 1.712962 6.009097 10.139893 5.042690 5.805716 23 C 7.502193 3.595806 1.342267 4.996637 4.856278 24 C 3.976362 7.618532 11.076301 5.078465 6.592792 25 C 7.018105 5.114133 6.190373 3.988367 2.087227 26 C 4.704354 8.721705 12.391807 6.453445 7.744182 27 C 4.966230 8.020043 10.981301 4.777280 6.647906 28 C 6.078596 9.989117 13.478924 7.367906 8.762611 29 C 6.285157 9.380319 12.188466 5.947634 7.806764 30 C 6.760331 10.287813 13.389301 7.153467 8.792986 31 C 8.185126 11.673825 14.635986 8.377108 10.031823 32 H 2.798064 2.367225 6.087573 3.310515 4.052878 33 H 3.247201 3.882278 7.411394 2.563248 2.075267 34 H 3.287764 2.290737 6.384075 3.356400 2.058564 35 H 4.398898 4.967614 6.937212 2.528889 5.178810 36 H 4.822855 3.933499 5.459605 3.119499 5.120609 37 H 3.893294 4.644341 7.088923 3.852116 5.911001 38 H 5.147900 4.565158 6.343342 0.976575 2.467268 39 H 6.424916 4.494973 4.501902 2.330641 3.839631 40 H 6.968557 2.577659 2.611099 5.841445 5.040093 41 H 8.343928 5.199874 2.600570 4.761987 5.375716 42 H 5.775829 3.076395 5.748174 4.832374 2.128835 43 H 2.450049 6.819389 11.102010 6.076154 6.608593 44 H 7.961001 6.115239 6.626650 4.581091 3.128377 45 H 4.437414 8.710373 12.648957 6.960804 8.004211 46 H 4.891119 7.384430 10.043436 3.838295 5.967037 47 H 6.783149 10.857412 14.481920 8.412190 9.682646 48 H 7.108836 9.847558 12.289216 6.102613 8.102211 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979278 2.255649 0.000000 9 N 7.602347 10.692835 12.806710 0.000000 10 C 3.188368 2.945577 4.382085 10.300602 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563346 2.419066 3.596580 10.368388 1.549739 13 C 4.629669 3.311498 4.123606 11.727959 1.531760 14 C 3.005468 5.364707 6.864310 10.069068 2.546434 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499267 4.148113 4.289133 12.852684 2.570415 17 C 5.439414 3.597753 4.422981 12.081558 2.544528 18 C 1.375640 5.978849 7.786796 6.859392 4.379810 19 C 6.830554 5.038998 4.737019 14.141380 3.860864 20 C 6.781785 4.584299 4.858228 13.431669 3.839634 21 C 6.057981 2.199269 1.323619 12.341970 3.506261 22 C 2.314645 6.420126 7.938155 7.768882 4.752063 23 C 7.359678 5.197160 4.985771 14.380966 4.327050 24 C 2.448461 6.701736 8.668226 5.391894 5.480409 25 C 6.427160 1.323615 1.353480 11.816357 4.038948 26 C 3.734122 7.904368 9.791092 4.832195 6.778502 27 C 2.826803 6.481405 8.616016 4.833159 5.522530 28 C 4.869353 8.763178 10.731996 3.509612 7.872060 29 C 4.210899 7.499228 9.667619 3.510463 6.815525 30 C 5.062683 8.584767 10.678221 2.592190 7.890974 31 C 6.457318 9.717797 11.828581 1.163398 9.206837 32 H 3.327859 4.926119 5.931277 10.929370 2.141607 33 H 2.988698 2.716211 4.209844 9.397872 2.164734 34 H 4.010809 3.298573 3.917845 11.028654 2.202753 35 H 2.762649 5.290665 7.049921 9.266141 2.817750 36 H 4.039091 5.459046 6.746860 11.019583 2.762498 37 H 3.254078 6.374640 7.829186 10.141298 3.496985 38 H 3.749033 1.948287 4.036740 9.602951 1.929582 39 H 5.196857 3.505230 4.760683 11.354459 2.707596 40 H 7.575111 5.862127 5.262873 14.999651 4.724600 41 H 7.517905 5.176188 5.465384 13.819748 4.711254 42 H 6.393835 3.227006 2.153618 12.953664 3.906303 43 H 3.358371 7.254976 8.677327 7.739141 5.765311 44 H 7.140342 2.102550 2.149266 12.004727 4.873282 45 H 4.093167 8.329422 10.067595 5.636276 7.080753 46 H 2.450286 5.710564 7.898918 5.654725 4.728206 47 H 5.836452 9.726262 11.636721 3.489861 8.858518 48 H 4.844868 7.624309 9.842457 3.491385 7.138913 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834943 4.485682 17 C 3.557543 3.637758 1.395858 3.607815 4.888574 18 C 3.664766 4.395264 5.858883 4.277796 2.217102 19 C 4.446225 4.371111 2.449747 4.857958 5.827530 20 C 4.737411 4.794628 2.440110 4.672662 6.149490 21 C 4.802083 2.524083 3.400155 5.990750 5.397269 22 C 3.912928 4.498506 6.152175 4.781135 2.437327 23 C 5.073049 5.064666 2.795423 5.185893 6.520192 24 C 4.923491 5.515799 6.979307 5.317813 3.577567 25 C 5.569848 3.465015 4.005096 6.469057 6.135270 26 C 6.153294 6.670677 8.285592 6.582115 4.722029 27 C 5.198003 5.745955 6.965656 5.365466 4.114059 28 C 7.343013 7.795158 9.378952 7.654604 5.969861 29 C 6.559490 7.017128 8.230596 6.631994 5.499620 30 C 7.520443 7.949029 9.357850 7.679197 6.297675 31 C 8.893681 9.271016 10.651387 8.982499 7.708058 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862894 4.219210 3.069574 35 H 2.163088 4.183808 3.525532 1.090954 2.737769 36 H 2.169414 4.235994 2.689350 1.093208 3.441912 37 H 2.165300 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783053 3.728840 39 H 3.740339 3.883480 2.130571 3.605696 4.904354 40 H 5.163488 5.049769 3.426916 5.645041 6.478225 41 H 5.619855 5.707833 3.426486 5.375242 7.004545 42 H 4.966313 2.862693 3.708380 6.236788 5.562463 43 H 4.949856 5.359209 7.150855 5.830836 3.498378 44 H 6.419630 4.447749 4.797354 7.182831 6.978976 45 H 6.339487 6.861265 8.568465 6.881849 4.849367 46 H 4.542865 5.128332 6.104219 4.615548 3.705919 47 H 8.284969 8.708885 10.371852 8.626563 6.868452 48 H 7.024474 7.442781 8.469449 6.967846 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750252 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432147 4.094500 6.831746 4.141337 4.714046 22 C 6.644805 7.241505 1.373309 8.007152 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228709 9.083719 25 C 4.595897 4.086199 7.275289 5.192034 4.733796 26 C 9.103090 9.074953 2.508354 10.470052 10.447742 27 C 8.047284 7.457063 2.478027 9.345295 8.832445 28 C 10.288505 10.054785 3.777564 11.645445 11.437863 29 C 9.363061 8.615405 3.758024 10.640931 9.976632 30 C 10.408467 9.852929 4.267242 11.726633 11.228112 31 C 11.747811 11.061667 5.696007 13.049149 12.424063 32 H 2.755002 3.850919 4.315681 3.987153 4.823609 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910735 4.164713 4.700103 4.191950 5.160257 35 H 4.557901 3.809596 4.073063 5.580081 4.970288 36 H 3.372664 2.980542 5.339608 4.158634 3.833324 37 H 4.559702 4.612157 4.325551 5.527748 5.568753 38 H 3.982590 2.870655 4.855551 5.030651 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338927 4.593255 7.099258 3.973355 5.092385 43 H 7.563119 8.277386 2.219313 8.917086 9.545822 44 H 5.476802 4.611393 7.992613 5.951922 5.145310 45 H 9.243342 9.483321 2.740966 10.615398 10.832423 46 H 7.267102 6.483119 2.664670 8.519196 7.846961 47 H 11.230661 11.092510 4.655797 12.597284 12.474851 48 H 9.689688 8.684219 4.627762 10.909229 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847486 0.000000 23 C 4.711832 8.831851 0.000000 24 C 7.848501 2.536774 9.743062 0.000000 25 C 2.089060 7.647824 5.229292 7.992555 0.000000 26 C 8.946695 3.031410 11.056983 1.403410 9.163915 27 C 7.966035 3.767665 9.666354 1.403456 7.754461 28 C 9.991044 4.412899 12.145602 2.424965 9.996013 29 C 9.120054 4.950962 10.888658 2.425607 8.716486 30 C 10.072148 5.213359 12.072663 2.799705 9.795322 31 C 11.306146 6.618452 13.332005 4.228497 10.879393 32 H 4.796133 4.234464 4.852517 5.688891 5.923526 33 H 3.248883 3.772384 6.102533 4.616798 3.889311 34 H 2.646589 4.486132 5.144087 5.965865 4.132300 35 H 6.302704 4.869317 5.724862 4.861529 6.450920 36 H 5.962116 5.803426 4.326552 6.374325 6.414021 37 H 6.875393 4.699023 5.950025 5.372818 7.496380 38 H 3.673157 5.579505 5.078935 5.530391 3.132636 39 H 4.561119 7.205006 3.375561 7.307941 4.113682 40 H 4.628848 8.526017 2.163879 9.961494 5.923749 41 H 5.526696 9.388178 2.146381 9.745327 5.212952 42 H 1.080777 6.913459 4.802089 8.234460 3.148975 43 H 7.577638 1.081162 9.804317 2.946046 8.441367 44 H 3.134277 8.478490 5.777505 8.573176 1.081169 45 H 9.129540 2.740619 11.320887 2.164256 9.571450 46 H 7.305538 4.027154 8.744230 2.147713 6.984419 47 H 10.875699 5.078809 13.146371 3.409895 10.940101 48 H 9.419733 5.892395 11.023349 3.410798 8.786301 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.810999 6.132633 8.076687 7.510985 8.385686 33 H 5.720998 4.889239 6.811786 6.127477 6.989188 34 H 7.010721 6.408472 8.228712 7.720495 8.544539 35 H 6.183984 4.658808 7.121707 5.839221 6.976734 36 H 7.659744 6.338578 8.713618 7.572272 8.678387 37 H 6.511588 5.577226 7.608516 6.821592 7.746679 38 H 6.870217 5.151960 7.714889 6.226477 7.437778 39 H 8.702323 6.877809 9.572995 7.942249 9.238210 40 H 11.146305 10.185175 12.371089 11.508812 12.540433 41 H 11.132321 9.362306 12.046865 10.424758 11.728063 42 H 9.267894 8.513057 10.394498 9.725285 10.605121 43 H 2.929413 4.310477 4.261211 5.311823 5.293568 44 H 9.747147 8.184631 10.470864 9.027868 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303198 3.305285 0.000000 34 H 9.906933 2.580052 1.778741 0.000000 35 H 8.216291 3.061734 4.281750 4.724170 0.000000 36 H 9.953344 2.502550 4.741060 4.523082 1.775829 37 H 9.053009 2.485090 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562089 3.473269 3.482401 39 H 10.377898 4.302690 4.507414 4.623821 3.485576 40 H 13.889909 4.520848 6.126349 4.664965 6.461760 41 H 12.858347 5.800977 6.571343 6.164232 5.526214 42 H 11.887133 4.723767 3.643597 2.545261 6.708985 43 H 6.627851 5.173381 4.588817 5.251781 5.931967 44 H 11.133492 6.856810 4.778917 5.183879 7.047003 45 H 4.583454 6.843944 5.938096 7.036796 6.643067 46 H 4.598774 5.559544 4.387209 5.894403 3.816370 47 H 2.672886 8.958307 7.709230 9.076282 8.137532 48 H 2.673323 8.039367 6.611494 8.245463 6.065137 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978959 4.819331 0.000000 39 H 3.120401 4.662392 2.400291 0.000000 40 H 4.973878 6.189574 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736812 2.502194 4.302630 42 H 6.196084 7.014366 4.497941 5.229188 4.223834 43 H 6.849702 5.676352 6.556621 8.259971 9.370428 44 H 7.089792 8.242458 3.651738 4.471456 6.714670 45 H 7.968645 6.712034 7.407874 9.222113 11.204173 46 H 5.511447 4.978099 4.227687 5.849165 9.409804 47 H 9.698669 8.516829 8.751711 10.635860 13.286640 48 H 7.819828 7.242065 6.308668 7.905742 11.833675 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431056 7.577747 0.000000 44 H 5.418929 4.165960 9.274588 0.000000 45 H 11.589063 9.329968 2.284367 10.237018 0.000000 46 H 8.332396 7.915457 4.775624 7.386172 4.298246 47 H 13.104339 11.234539 4.719092 11.424051 2.460389 48 H 10.350175 10.114499 6.331460 8.976941 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216249499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673376553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2984 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 4.04D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001032 -0.000001467 -0.000001235 2 9 0.000000654 -0.000000938 0.000000743 3 9 -0.000000633 0.000000908 0.000002134 4 8 -0.000000426 0.000000695 0.000000486 5 7 0.000000276 -0.000000494 0.000001977 6 7 0.000000144 -0.000000187 -0.000001190 7 7 -0.000000090 0.000000089 0.000002328 8 7 0.000000279 -0.000000315 0.000003354 9 7 -0.000000671 0.000000825 -0.000002694 10 6 -0.000000152 0.000000059 0.000000505 11 6 0.000000081 -0.000000123 -0.000000548 12 6 0.000000457 -0.000000578 0.000000984 13 6 -0.000000254 0.000000269 0.000000922 14 6 -0.000000377 0.000000474 -0.000001091 15 6 0.000000225 -0.000000636 -0.000000905 16 6 0.000000310 -0.000000205 0.000001049 17 6 -0.000000576 0.000001023 0.000001318 18 6 0.000000549 -0.000000688 -0.000001399 19 6 0.000000072 -0.000000039 0.000001524 20 6 -0.000000782 0.000001273 0.000001552 21 6 0.000000716 -0.000000673 0.000002564 22 6 0.000000885 -0.000001341 -0.000001636 23 6 -0.000000439 0.000000708 0.000001803 24 6 0.000000164 -0.000000332 -0.000001774 25 6 -0.000000171 0.000000365 0.000003154 26 6 0.000000403 -0.000000860 -0.000002322 27 6 -0.000000332 0.000000445 -0.000001437 28 6 0.000000215 -0.000000523 -0.000002363 29 6 -0.000000676 0.000000693 -0.000001878 30 6 -0.000000314 0.000000242 -0.000002233 31 6 -0.000000172 0.000000677 -0.000002653 32 1 0.000000392 -0.000000565 -0.000000527 33 1 0.000000475 -0.000000678 0.000000762 34 1 0.000000777 -0.000001098 0.000000876 35 1 -0.000000647 0.000000911 -0.000001132 36 1 -0.000000523 0.000000758 -0.000000798 37 1 -0.000000253 0.000000302 -0.000001796 38 1 -0.000000454 0.000000732 0.000001071 39 1 -0.000000970 0.000001447 0.000001070 40 1 0.000000335 -0.000000451 0.000001598 41 1 -0.000001198 0.000001836 0.000001820 42 1 0.000000888 -0.000001218 0.000002551 43 1 0.000001188 -0.000001864 -0.000001871 44 1 -0.000000371 0.000000696 0.000003549 45 1 0.000000858 -0.000001346 -0.000002519 46 1 -0.000000510 0.000000713 -0.000001181 47 1 0.000000503 -0.000000803 -0.000002898 48 1 -0.000000885 0.000001284 -0.000001613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003549 RMS 0.000001210 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 0.000000037 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= -1.41D-11 DEPred=-3.18D-11 R= 4.43D-01 Trust test= 4.43D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-1.20695294D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 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2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 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3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00003 0.00003 -2.96453 D90 0.17930 0.00000 0.00000 0.00003 0.00003 0.17932 D91 0.19231 0.00000 0.00000 0.00003 0.00003 0.19234 D92 -2.94703 0.00000 0.00000 0.00003 0.00003 -2.94700 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.214768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626067 2 9 0 -3.561107 -1.002399 1.756600 3 9 0 -6.955653 -0.902763 -1.472366 4 8 0 -0.769953 0.268941 -1.209490 5 7 0 -2.130614 1.985611 0.760058 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849549 2.695012 -0.354490 8 7 0 -3.718475 3.485802 0.630253 9 7 0 8.607266 0.942464 -1.740265 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374060 0.792763 1.062280 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802689 -2.538972 -0.892602 15 6 0 0.487235 -1.411446 0.912908 16 6 0 -3.933903 -0.794982 0.471497 17 6 0 -3.418636 -0.215443 -1.772593 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274815 -0.964050 0.165437 20 6 0 -4.753962 -0.374374 -2.131855 21 6 0 -3.251876 2.459114 1.323192 22 6 0 2.408397 -1.239988 2.402976 23 6 0 -5.662021 -0.746226 -1.150350 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830395 3.583199 -0.386475 26 6 0 5.137021 -0.648895 1.222015 27 6 0 3.977529 -0.103056 -0.828198 28 6 0 6.339016 -0.258835 0.653332 29 6 0 5.174320 0.288180 -1.408371 30 6 0 6.362759 0.213464 -0.667790 31 6 0 7.599853 0.615111 -1.259166 32 1 0 -1.534432 -2.011543 1.065258 33 1 0 -0.322350 1.061073 1.186845 34 1 0 -1.753681 0.384210 1.997442 35 1 0 -0.131603 -2.137477 -1.653277 36 1 0 -1.793624 -2.675198 -1.333729 37 1 0 -0.427016 -3.514980 -0.574554 38 1 0 -0.980844 1.219550 -1.284102 39 1 0 -2.686657 0.069157 -2.520301 40 1 0 -5.989028 -1.252760 0.927838 41 1 0 -5.091595 -0.214714 -3.150115 42 1 0 -3.676756 2.036320 2.222525 43 1 0 3.091390 -1.215992 3.240745 44 1 0 -2.896489 4.326355 -1.168956 45 1 0 5.135852 -1.027392 2.239254 46 1 0 3.050990 -0.047874 -1.389632 47 1 0 7.261732 -0.322039 1.221105 48 1 0 5.196951 0.653403 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998513 3.459423 6.050407 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058347 4.814232 7 N 5.872964 4.588788 6.345544 2.789691 1.350728 8 N 7.093372 4.630051 5.844641 4.735677 2.188317 9 N 9.346143 12.809365 15.674216 9.416347 11.074377 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813932 12 C 3.594291 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832296 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251126 9.942034 4.299521 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562307 21 C 5.881793 3.502219 5.730211 4.167886 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805711 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618531 11.076302 5.078464 6.592793 25 C 7.018098 5.114139 6.190376 3.988368 2.087228 26 C 4.704354 8.721707 12.391808 6.453448 7.744194 27 C 4.966228 8.020040 10.981300 4.777275 6.647894 28 C 6.078595 9.989120 13.478926 7.367910 8.762622 29 C 6.285156 9.380316 12.188465 5.947631 7.806755 30 C 6.760330 10.287813 13.389302 7.153468 8.792988 31 C 8.185126 11.673826 14.635988 8.377109 10.031825 32 H 2.798064 2.367221 6.087574 3.310515 4.052877 33 H 3.247192 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384072 3.356400 2.058563 35 H 4.398901 4.967610 6.937211 2.528889 5.178810 36 H 4.822857 3.933495 5.459605 3.119501 5.120610 37 H 3.893299 4.644337 7.088924 3.852117 5.911001 38 H 5.147894 4.565159 6.343342 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839628 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375713 42 H 5.775821 3.076406 5.748181 4.832376 2.128835 43 H 2.450050 6.819386 11.102009 6.076149 6.608585 44 H 7.960993 6.115245 6.626654 4.581093 3.128377 45 H 4.437414 8.710377 12.648958 6.960808 8.004232 46 H 4.891118 7.384424 10.043434 3.838284 5.967013 47 H 6.783150 10.857416 14.481922 8.412195 9.682664 48 H 7.108835 9.847554 12.289216 6.102608 8.102194 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692838 12.806710 0.000000 10 C 3.188370 2.945576 4.382088 10.300604 0.000000 11 C 2.483039 4.439739 5.824270 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549739 13 C 4.629670 3.311497 4.123612 11.727961 1.531760 14 C 3.005467 5.364706 6.864314 10.069070 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148113 4.289141 12.852685 2.570415 17 C 5.439415 3.597749 4.422984 12.081560 2.544528 18 C 1.375640 5.978849 7.786795 6.859393 4.379810 19 C 6.830554 5.038999 4.737028 14.141381 3.860864 20 C 6.781786 4.584296 4.858233 13.431671 3.839634 21 C 6.057984 2.199269 1.323619 12.341970 3.506263 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985778 14.380967 4.327049 24 C 2.448461 6.701737 8.668225 5.391895 5.480409 25 C 6.427162 1.323615 1.353480 11.816358 4.038950 26 C 3.734120 7.904381 9.791104 4.832196 6.778506 27 C 2.826806 6.481391 8.616001 4.833160 5.522527 28 C 4.869352 8.763191 10.732007 3.509613 7.872063 29 C 4.210901 7.499217 9.667605 3.510463 6.815523 30 C 5.062683 8.584768 10.678221 2.592191 7.890975 31 C 6.457319 9.717800 11.828581 1.163398 9.206839 32 H 3.327859 4.926118 5.931280 10.929371 2.141607 33 H 2.988701 2.716212 4.209843 9.397876 2.164734 34 H 4.010813 3.298573 3.917844 11.028658 2.202753 35 H 2.762649 5.290665 7.049924 9.266144 2.817750 36 H 4.039091 5.459047 6.746866 11.019585 2.762499 37 H 3.254076 6.374640 7.829190 10.141298 3.496985 38 H 3.749034 1.948286 4.036741 9.602953 1.929582 39 H 5.196859 3.505226 4.760684 11.354462 2.707596 40 H 7.575111 5.862129 5.262883 14.999652 4.724600 41 H 7.517906 5.176184 5.465387 13.819751 4.711254 42 H 6.393837 3.227006 2.153618 12.953664 3.906306 43 H 3.358371 7.254967 8.677316 7.739139 5.765308 44 H 7.140344 2.102550 2.149265 12.004727 4.873283 45 H 4.093163 8.329443 10.067617 5.636276 7.080759 46 H 2.450292 5.710536 7.898890 5.654725 4.728199 47 H 5.836450 9.726281 11.636740 3.489862 8.858524 48 H 4.844871 7.624289 9.842434 3.491386 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672664 6.149491 21 C 4.802085 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498502 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569849 3.465016 4.005099 6.469060 6.135270 26 C 6.153292 6.670687 8.285595 6.582108 4.722027 27 C 5.198005 5.745947 6.965653 5.365475 4.114060 28 C 7.343011 7.795167 9.378955 7.654598 5.969860 29 C 6.559492 7.017123 8.230595 6.632002 5.499621 30 C 7.520444 7.949031 9.357851 7.679198 6.297676 31 C 8.893682 9.271019 10.651388 8.982501 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740341 3.883479 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619857 5.707832 3.426486 5.375245 7.004546 42 H 4.966316 2.862693 3.708385 6.236792 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797356 7.182833 6.978976 45 H 6.339483 6.861281 8.568469 6.881836 4.849364 46 H 4.542870 5.128315 6.104215 4.615566 3.705922 47 H 8.284967 8.708899 10.371856 8.626554 6.868450 48 H 7.024478 7.442770 8.469446 6.967859 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432155 4.094502 6.831745 4.141344 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707784 1.467784 9.228709 9.083719 25 C 4.595902 4.086200 7.275288 5.192039 4.733797 26 C 9.103092 9.074955 2.508353 10.470053 10.447743 27 C 8.047281 7.457062 2.478026 9.345293 8.832444 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363059 8.615404 3.758024 10.640930 9.976632 30 C 10.408467 9.852930 4.267242 11.726634 11.228113 31 C 11.747812 11.061669 5.696008 13.049150 12.424065 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447138 5.719568 34 H 2.910734 4.164711 4.700106 4.191949 5.160254 35 H 4.557899 3.809597 4.073064 5.580079 4.970288 36 H 3.372661 2.980546 5.339609 4.158631 3.833327 37 H 4.559700 4.612160 4.325551 5.527747 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404110 1.084593 42 H 3.338936 4.593259 7.099257 3.973364 5.092390 43 H 7.563116 8.277384 2.219312 8.917084 9.545821 44 H 5.476807 4.611394 7.992611 5.951927 5.145312 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267097 6.483116 2.664671 8.519193 7.846959 47 H 11.230665 11.092513 4.655797 12.597287 12.474854 48 H 9.689685 8.684218 4.627762 10.909227 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848501 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229296 7.992555 0.000000 26 C 8.946706 3.031411 11.056984 1.403410 9.163928 27 C 7.966022 3.767663 9.666353 1.403456 7.754446 28 C 9.991054 4.412899 12.145604 2.424964 9.996025 29 C 9.120043 4.950960 10.888658 2.425607 8.716472 30 C 10.072148 5.213358 12.072664 2.799705 9.795322 31 C 11.306146 6.618451 13.332006 4.228497 10.879394 32 H 4.796136 4.234464 4.852518 5.688891 5.923528 33 H 3.248882 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486130 5.144084 5.965868 4.132300 35 H 6.302707 4.869320 5.724861 4.861530 6.450922 36 H 5.962121 5.803428 4.326552 6.374325 6.414025 37 H 6.875396 4.699026 5.950026 5.372817 7.496382 38 H 3.673157 5.579500 5.078935 5.530391 3.132636 39 H 4.561119 7.205005 3.375561 7.307942 4.113681 40 H 4.628857 8.526015 2.163880 9.961494 5.923755 41 H 5.526698 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913453 4.802096 8.234459 3.148975 43 H 7.577628 1.081162 9.804316 2.946045 8.441357 44 H 3.134276 8.478484 5.777508 8.573175 1.081169 45 H 9.129560 2.740623 11.320889 2.164256 9.571473 46 H 7.305513 4.027151 8.744227 2.147713 6.984390 47 H 10.875716 5.078810 13.146373 3.409895 10.940120 48 H 9.419714 5.892392 11.023347 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721010 4.889229 6.811797 6.127471 6.989191 34 H 7.010732 6.408466 8.228722 7.720491 8.544543 35 H 6.183978 4.658819 7.121703 5.839231 6.976736 36 H 7.659737 6.338587 8.713613 7.572281 8.678389 37 H 6.511576 5.577238 7.608506 6.821602 7.746679 38 H 6.870224 5.151951 7.714896 6.226471 7.437779 39 H 8.702325 6.877808 9.572998 7.942249 9.238211 40 H 11.146307 10.185173 12.371091 11.508810 12.540434 41 H 11.132323 9.362306 12.046867 10.424758 11.728064 42 H 9.267905 8.513045 10.394507 9.725274 10.605121 43 H 2.929416 4.310472 4.261212 5.311818 5.293566 44 H 9.747160 8.184615 10.470876 9.027853 10.143999 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305283 0.000000 34 H 9.906937 2.580052 1.778741 0.000000 35 H 8.216294 3.061735 4.281752 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302693 4.507414 4.623820 3.485579 40 H 13.889910 4.520847 6.126349 4.664964 6.461756 41 H 12.858349 5.800980 6.571343 6.164229 5.526215 42 H 11.887133 4.723771 3.643594 2.545260 6.708988 43 H 6.627849 5.173382 4.588808 5.251777 5.931970 44 H 11.133493 6.856811 4.778918 5.183879 7.047005 45 H 4.583455 6.843939 5.938116 7.036814 6.643054 46 H 4.598775 5.559548 4.387188 5.894389 3.816392 47 H 2.672886 8.958304 7.709246 9.076296 8.137524 48 H 2.673323 8.039371 6.611482 8.245454 6.065152 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400290 0.000000 40 H 4.973874 6.189571 6.007237 4.954067 0.000000 41 H 4.497761 6.267660 4.736812 2.502194 4.302630 42 H 6.196089 7.014370 4.497942 5.229190 4.223844 43 H 6.849705 5.676358 6.556614 8.259969 9.370426 44 H 7.089796 8.242460 3.651739 4.471455 6.714676 45 H 7.968633 6.712013 7.407884 9.222116 11.204175 46 H 5.511464 4.978122 4.227669 5.849162 9.409800 47 H 9.698660 8.516814 8.751721 10.635864 13.286643 48 H 7.819841 7.242081 6.308657 7.905741 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431054 7.577738 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589064 9.329988 2.284377 10.237040 0.000000 46 H 8.332395 7.915435 4.775618 7.386141 4.298246 47 H 13.104341 11.234555 4.719094 11.424072 2.460390 48 H 10.350175 10.114481 6.331455 8.976916 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216184698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673311775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.33D-15 for 3529. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3608 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3529. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001024 -0.000001610 -0.000001150 2 9 0.000000664 -0.000000964 0.000000875 3 9 -0.000000471 0.000000925 0.000002188 4 8 -0.000000475 0.000000665 0.000000450 5 7 0.000000387 -0.000000336 0.000001826 6 7 0.000000211 -0.000000206 -0.000001248 7 7 -0.000000080 0.000000326 0.000002283 8 7 0.000000323 -0.000000236 0.000003467 9 7 -0.000000571 0.000000858 -0.000002745 10 6 0.000000072 0.000000103 0.000000423 11 6 0.000000073 -0.000000205 -0.000000551 12 6 0.000000379 -0.000000537 0.000001033 13 6 -0.000000095 0.000000281 0.000000903 14 6 -0.000000358 0.000000500 -0.000001101 15 6 0.000000296 -0.000000436 -0.000000881 16 6 0.000000071 -0.000000236 0.000001100 17 6 -0.000000739 0.000001038 0.000001107 18 6 0.000000380 -0.000000682 -0.000001496 19 6 0.000000065 -0.000000027 0.000001480 20 6 -0.000000801 0.000001245 0.000001672 21 6 0.000000435 -0.000000805 0.000002726 22 6 0.000000876 -0.000001328 -0.000001625 23 6 -0.000000487 0.000000720 0.000001684 24 6 0.000000197 -0.000000361 -0.000001785 25 6 -0.000000021 0.000000091 0.000002997 26 6 0.000000435 -0.000000765 -0.000002305 27 6 -0.000000296 0.000000381 -0.000001549 28 6 0.000000271 -0.000000452 -0.000002558 29 6 -0.000000470 0.000000700 -0.000001747 30 6 -0.000000175 0.000000285 -0.000002311 31 6 -0.000000664 0.000000514 -0.000002405 32 1 0.000000375 -0.000000604 -0.000000519 33 1 0.000000474 -0.000000692 0.000000737 34 1 0.000000778 -0.000001124 0.000000933 35 1 -0.000000636 0.000000932 -0.000001133 36 1 -0.000000547 0.000000773 -0.000000793 37 1 -0.000000263 0.000000326 -0.000001772 38 1 -0.000000462 0.000000703 0.000001097 39 1 -0.000000935 0.000001437 0.000001092 40 1 0.000000342 -0.000000446 0.000001589 41 1 -0.000001182 0.000001828 0.000001856 42 1 0.000000868 -0.000001217 0.000002593 43 1 0.000001207 -0.000001889 -0.000001839 44 1 -0.000000367 0.000000687 0.000003558 45 1 0.000000843 -0.000001326 -0.000002506 46 1 -0.000000511 0.000000701 -0.000001158 47 1 0.000000458 -0.000000783 -0.000002916 48 1 -0.000000900 0.000001249 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000033 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= -1.27D-11 DEPred=-4.21D-12 R= 3.02D+00 Trust test= 3.02D+00 RLast= 5.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.97345234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002707 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 -0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 -0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 -0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 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-0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26059 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99269 D19 0.15680 0.00000 0.00000 0.00000 0.00000 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12732 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96516 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07811 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00000 -0.00000 1.88129 D64 -1.24755 -0.00000 0.00000 -0.00000 -0.00000 -1.24755 D65 -2.23666 -0.00000 0.00000 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-0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00004 -0.00004 -2.96457 D90 0.17932 -0.00000 0.00000 -0.00004 -0.00004 0.17928 D91 0.19234 -0.00000 0.00000 -0.00004 -0.00004 0.19229 D92 -2.94700 -0.00000 0.00000 -0.00004 -0.00004 -2.94704 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.048243D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641754 2.626062 2 9 0 -3.561110 -1.002404 1.756596 3 9 0 -6.955650 -0.902758 -1.472375 4 8 0 -0.769953 0.268952 -1.209484 5 7 0 -2.130617 1.985609 0.760073 6 7 0 1.554262 -1.071637 0.258285 7 7 0 -1.849553 2.695018 -0.354470 8 7 0 -3.718485 3.485795 0.630272 9 7 0 8.607269 0.942448 -1.740272 10 6 0 -1.496285 -0.218681 -0.105503 11 6 0 -0.874464 -1.586277 0.302041 12 6 0 -1.374062 0.792761 1.062289 13 6 0 -2.971538 -0.418618 -0.465978 14 6 0 -0.802687 -2.538963 -0.892613 15 6 0 0.487236 -1.411446 0.912904 16 6 0 -3.933904 -0.794982 0.471494 17 6 0 -3.418633 -0.215435 -1.772593 18 6 0 2.653127 -0.967869 1.079329 19 6 0 -5.274815 -0.964050 0.165431 20 6 0 -4.753958 -0.374364 -2.131858 21 6 0 -3.251884 2.459104 1.323206 22 6 0 2.408396 -1.239989 2.402974 23 6 0 -5.662019 -0.746222 -1.150356 24 6 0 3.939743 -0.572674 0.493814 25 6 0 -2.830403 3.583200 -0.386453 26 6 0 5.137016 -0.648848 1.222029 27 6 0 3.977539 -0.103107 -0.828218 28 6 0 6.339010 -0.258792 0.653345 29 6 0 5.174330 0.288125 -1.408392 30 6 0 6.362762 0.213455 -0.667795 31 6 0 7.599856 0.615099 -1.259173 32 1 0 -1.534431 -2.011545 1.065250 33 1 0 -0.322352 1.061072 1.186854 34 1 0 -1.753681 0.384202 1.997448 35 1 0 -0.131601 -2.137463 -1.653285 36 1 0 -1.793622 -2.675186 -1.333741 37 1 0 -0.427014 -3.514972 -0.574570 38 1 0 -0.980846 1.219560 -1.284092 39 1 0 -2.686653 0.069169 -2.520300 40 1 0 -5.989029 -1.252763 0.927829 41 1 0 -5.091589 -0.214701 -3.150118 42 1 0 -3.676764 2.036302 2.222536 43 1 0 3.091389 -1.215999 3.240743 44 1 0 -2.896497 4.326361 -1.168930 45 1 0 5.135841 -1.027303 2.239284 46 1 0 3.051004 -0.047961 -1.389664 47 1 0 7.261721 -0.321958 1.221131 48 1 0 5.196967 0.653309 -2.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998510 3.459420 6.050407 2.945756 0.000000 6 N 2.562240 5.330737 8.685753 3.058349 4.814237 7 N 5.872962 4.588786 6.345544 2.789692 1.350728 8 N 7.093370 4.630043 5.844634 4.735676 2.188317 9 N 9.346144 12.809370 15.674214 9.416348 11.074390 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594289 2.913393 6.360301 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121677 6.393141 2.825927 4.996651 15 C 1.749683 4.155506 7.832296 2.984760 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231270 3.618674 3.615665 2.750860 3.594159 18 C 2.537153 6.251130 9.942034 4.299520 5.631090 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562308 21 C 5.881791 3.502211 5.730207 4.167885 1.341102 22 C 1.712961 6.009097 10.139892 5.042683 5.805709 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618535 11.076301 5.078464 6.592798 25 C 7.018095 5.114133 6.190372 3.988368 2.087228 26 C 4.704354 8.721705 12.391806 6.453440 7.744176 27 C 4.966230 8.020051 10.981302 4.777286 6.647930 28 C 6.078595 9.989119 13.478923 7.367903 8.762609 29 C 6.285158 9.380326 12.188466 5.947641 7.806789 30 C 6.760332 10.287818 13.389300 7.153469 8.792998 31 C 8.185127 11.673831 14.635986 8.377111 10.031837 32 H 2.798065 2.367224 6.087575 3.310515 4.052877 33 H 3.247190 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384075 3.356400 2.058564 35 H 4.398901 4.967613 6.937209 2.528889 5.178811 36 H 4.822858 3.933497 5.459602 3.119501 5.120609 37 H 3.893301 4.644340 7.088921 3.852117 5.911001 38 H 5.147893 4.565158 6.343341 0.976575 2.467269 39 H 6.424913 4.494973 4.501902 2.330642 3.839631 40 H 6.968557 2.577659 2.611099 5.841445 5.040093 41 H 8.343927 5.199874 2.600570 4.761987 5.375715 42 H 5.775819 3.076396 5.748176 4.832374 2.128835 43 H 2.450048 6.819388 11.102008 6.076147 6.608582 44 H 7.960991 6.115239 6.626649 4.581092 3.128377 45 H 4.437414 8.710371 12.648956 6.960796 8.004194 46 H 4.891120 7.384441 10.043438 3.838308 5.967074 47 H 6.783149 10.857412 14.481918 8.412185 9.682637 48 H 7.108837 9.847568 12.289218 6.102624 8.102246 6 7 8 9 10 6 N 0.000000 7 N 5.113620 0.000000 8 N 6.979285 2.255649 0.000000 9 N 7.602347 10.692851 12.806729 0.000000 10 C 3.188371 2.945577 4.382086 10.300606 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563353 2.419066 3.596580 10.368400 1.549739 13 C 4.629671 3.311498 4.123607 11.727962 1.531760 14 C 3.005465 5.364707 6.864311 10.069062 2.546435 15 C 1.297128 4.891816 6.461496 8.860875 2.528675 16 C 5.499269 4.148112 4.289133 12.852688 2.570415 17 C 5.439415 3.597752 4.422982 12.081558 2.544528 18 C 1.375641 5.978851 7.786798 6.859393 4.379810 19 C 6.830556 5.038998 4.737020 14.141382 3.860864 20 C 6.781785 4.584298 4.858229 13.431669 3.839634 21 C 6.057989 2.199269 1.323619 12.341987 3.506261 22 C 2.314644 6.420118 7.938147 7.768883 4.752059 23 C 7.359679 5.197159 4.985772 14.380966 4.327050 24 C 2.448461 6.701742 8.668232 5.391895 5.480410 25 C 6.427167 1.323615 1.353480 11.816376 4.038948 26 C 3.734123 7.904362 9.791085 4.832196 6.778500 27 C 2.826802 6.481430 8.616043 4.833160 5.522537 28 C 4.869354 8.763176 10.731993 3.509612 7.872059 29 C 4.210898 7.499254 9.667647 3.510463 6.815532 30 C 5.062682 8.584779 10.678236 2.592191 7.890978 31 C 6.457318 9.717812 11.828598 1.163398 9.206841 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988707 2.716211 4.209844 9.397887 2.164734 34 H 4.010816 3.298573 3.917844 11.028666 2.202754 35 H 2.762647 5.290666 7.049921 9.266135 2.817750 36 H 4.039089 5.459047 6.746861 11.019577 2.762498 37 H 3.254073 6.374641 7.829187 10.141288 3.496985 38 H 3.749037 1.948287 4.036741 9.602959 1.929582 39 H 5.196858 3.505230 4.760684 11.354459 2.707596 40 H 7.575113 5.862127 5.262874 14.999654 4.724600 41 H 7.517905 5.176187 5.465385 13.819746 4.711254 42 H 6.393841 3.227006 2.153619 12.953680 3.906303 43 H 3.358371 7.254965 8.677315 7.739143 5.765306 44 H 7.140349 2.102550 2.149266 12.004746 4.873282 45 H 4.093169 8.329404 10.067575 5.636275 7.080748 46 H 2.450283 5.710606 7.898959 5.654725 4.728219 47 H 5.836453 9.726252 11.636710 3.489861 8.858516 48 H 4.844865 7.624349 9.842499 3.491385 7.138924 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485682 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857957 5.827530 20 C 4.737411 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400156 5.990751 5.397270 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185891 6.520192 24 C 4.923491 5.515805 6.979308 5.317811 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135270 26 C 6.153295 6.670673 8.285591 6.582120 4.722030 27 C 5.198001 5.745974 6.965660 5.365454 4.114058 28 C 7.343013 7.795157 9.378951 7.654606 5.969862 29 C 6.559488 7.017147 8.230601 6.631982 5.499619 30 C 7.520443 7.949039 9.357852 7.679192 6.297675 31 C 8.893680 9.271027 10.651389 8.982494 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862895 4.219211 3.069576 35 H 2.163088 4.183809 3.525530 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783053 3.728840 39 H 3.740339 3.883481 2.130571 3.605696 4.904353 40 H 5.163488 5.049770 3.426916 5.645039 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708381 6.236788 5.562464 43 H 4.949855 5.359200 7.150851 5.830840 3.498378 44 H 6.419631 4.447749 4.797353 7.182831 6.978976 45 H 6.339490 6.861253 8.568462 6.881861 4.849370 46 H 4.542861 5.128362 6.104227 4.615526 3.705917 47 H 8.284971 8.708879 10.371850 8.626569 6.868453 48 H 7.024471 7.442808 8.469456 6.967828 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750251 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432148 4.094500 6.831748 4.141338 4.714047 22 C 6.644804 7.241501 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876817 7.707783 1.467784 9.228711 9.083718 25 C 4.595896 4.086199 7.275291 5.192033 4.733795 26 C 9.103089 9.074951 2.508354 10.470051 10.447740 27 C 8.047289 7.457065 2.478026 9.345299 8.832446 28 C 10.288505 10.054783 3.777564 11.645445 11.437861 29 C 9.363067 8.615406 3.758024 10.640935 9.976633 30 C 10.408470 9.852929 4.267242 11.726635 11.228111 31 C 11.747815 11.061667 5.696008 13.049152 12.424063 32 H 2.755003 3.850920 4.315681 3.987154 4.823610 33 H 4.123104 4.469312 3.603005 5.447138 5.719568 34 H 2.910736 4.164714 4.700107 4.191951 5.160257 35 H 4.557899 3.809594 4.073063 5.580079 4.970285 36 H 3.372661 2.980542 5.339608 4.158631 3.833323 37 H 4.559701 4.612157 4.325551 5.527747 5.568753 38 H 3.982589 2.870653 4.855550 5.030650 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338928 4.593257 7.099260 3.973357 5.092387 43 H 7.563117 8.277382 2.219313 8.917084 9.545819 44 H 5.476802 4.611392 7.992614 5.951921 5.145309 45 H 9.243340 9.483318 2.740966 10.615396 10.832421 46 H 7.267110 6.483123 2.664670 8.519202 7.846963 47 H 11.230660 11.092506 4.655797 12.597283 12.474848 48 H 9.689696 8.684223 4.627762 10.909235 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848508 2.536774 9.743062 0.000000 25 C 2.089060 7.647815 5.229291 7.992562 0.000000 26 C 8.946689 3.031409 11.056982 1.403410 9.163908 27 C 7.966059 3.767666 9.666356 1.403456 7.754488 28 C 9.991042 4.412899 12.145601 2.424965 9.996010 29 C 9.120080 4.950963 10.888660 2.425607 8.716515 30 C 10.072161 5.213360 12.072663 2.799705 9.795336 31 C 11.306162 6.618453 13.332005 4.228497 10.879410 32 H 4.796133 4.234465 4.852519 5.688891 5.923526 33 H 3.248883 3.772376 6.102533 4.616805 3.889312 34 H 2.646589 4.486127 5.144087 5.965871 4.132300 35 H 6.302705 4.869320 5.724859 4.861527 6.450920 36 H 5.962116 5.803428 4.326550 6.374323 6.414021 37 H 6.875393 4.699028 5.950024 5.372815 7.496380 38 H 3.673157 5.579498 5.078934 5.530393 3.132636 39 H 4.561119 7.205001 3.375561 7.307939 4.113682 40 H 4.628849 8.526017 2.163879 9.961497 5.923748 41 H 5.526697 9.388175 2.146381 9.745325 5.212951 42 H 1.080777 6.913452 4.802091 8.234466 3.148975 43 H 7.577627 1.081162 9.804315 2.946047 8.441355 44 H 3.134277 8.478481 5.777504 8.573182 1.081169 45 H 9.129521 2.740618 11.320886 2.164256 9.571430 46 H 7.305576 4.027155 8.744233 2.147713 6.984462 47 H 10.875689 5.078809 13.146369 3.409895 10.940090 48 H 9.419771 5.892397 11.023351 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510983 8.385686 33 H 5.720993 4.889263 6.811786 6.127501 6.989200 34 H 7.010718 6.408490 8.228713 7.720513 8.544549 35 H 6.183989 4.658794 7.121710 5.839208 6.976729 36 H 7.659748 6.338567 8.713620 7.572261 8.678383 37 H 6.511595 5.577208 7.608520 6.821574 7.746671 38 H 6.870212 5.151975 7.714887 6.226493 7.437784 39 H 8.702320 6.877810 9.572992 7.942250 9.238209 40 H 11.146306 10.185180 12.371090 11.508816 12.540436 41 H 11.132319 9.362305 12.046862 10.424756 11.728061 42 H 9.267889 8.513080 10.394497 9.725309 10.605134 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747139 8.184659 10.470860 9.027898 10.144013 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303211 3.305284 0.000000 34 H 9.906945 2.580052 1.778741 0.000000 35 H 8.216285 3.061735 4.281752 4.724171 0.000000 36 H 9.953339 2.502550 4.741061 4.523082 1.775829 37 H 9.053000 2.485091 4.904462 4.855809 1.774381 38 H 8.602002 4.033101 2.562090 3.473270 3.482402 39 H 10.377897 4.302692 4.507414 4.623822 3.485574 40 H 13.889913 4.520849 6.126349 4.664966 6.461757 41 H 12.858345 5.800979 6.571343 6.164232 5.526211 42 H 11.887147 4.723767 3.643596 2.545260 6.708985 43 H 6.627853 5.173381 4.588806 5.251774 5.931970 44 H 11.133510 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843948 5.938080 7.036785 6.643079 46 H 4.598774 5.559540 4.387247 5.894429 3.816345 47 H 2.672886 8.958309 7.709223 9.076278 8.137539 48 H 2.673323 8.039364 6.611526 8.245487 6.065117 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662392 2.400290 0.000000 40 H 4.973874 6.189572 6.007236 4.954067 0.000000 41 H 4.497756 6.267655 4.736811 2.502193 4.302630 42 H 6.196084 7.014366 4.497942 5.229189 4.223836 43 H 6.849705 5.676359 6.556613 8.259966 9.370427 44 H 7.089792 8.242458 3.651738 4.471456 6.714669 45 H 7.968657 6.712052 7.407863 9.222110 11.204173 46 H 5.511428 4.978068 4.227714 5.849168 9.409810 47 H 9.698675 8.516838 8.751704 10.635856 13.286640 48 H 7.819811 7.242038 6.308691 7.905745 11.833681 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418927 4.165960 9.274575 0.000000 45 H 11.589060 9.329950 2.284362 10.236997 0.000000 46 H 8.332397 7.915492 4.775627 7.386216 4.298246 47 H 13.104336 11.234530 4.719090 11.424039 2.460389 48 H 10.350174 10.114533 6.331464 8.976987 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215355380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672482442 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.44D-15 for 3300. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000922 -0.000001289 -0.000001228 2 9 0.000000655 -0.000000938 0.000000749 3 9 -0.000000674 0.000000904 0.000002126 4 8 -0.000000441 0.000000706 0.000000402 5 7 0.000000192 -0.000000408 0.000001946 6 7 -0.000000013 -0.000000118 -0.000001123 7 7 -0.000000087 0.000000056 0.000002133 8 7 0.000000193 -0.000000411 0.000003272 9 7 -0.000000684 0.000000825 -0.000002683 10 6 -0.000000086 0.000000029 0.000000576 11 6 0.000000175 -0.000000187 -0.000000540 12 6 0.000000487 -0.000000599 0.000000951 13 6 -0.000000225 0.000000312 0.000000891 14 6 -0.000000387 0.000000472 -0.000001085 15 6 0.000000328 -0.000000700 -0.000000967 16 6 0.000000270 -0.000000219 0.000001125 17 6 -0.000000637 0.000001045 0.000001251 18 6 0.000000448 -0.000000578 -0.000001493 19 6 0.000000005 -0.000000028 0.000001451 20 6 -0.000000836 0.000001240 0.000001606 21 6 0.000000721 -0.000000665 0.000002696 22 6 0.000000931 -0.000001555 -0.000001552 23 6 -0.000000303 0.000000728 0.000001804 24 6 0.000000213 -0.000000334 -0.000001820 25 6 -0.000000012 0.000000379 0.000003320 26 6 0.000000465 -0.000000774 -0.000002295 27 6 -0.000000338 0.000000391 -0.000001512 28 6 0.000000218 -0.000000503 -0.000002492 29 6 -0.000000541 0.000000706 -0.000001775 30 6 -0.000000257 0.000000263 -0.000002252 31 6 -0.000000322 0.000000624 -0.000002598 32 1 0.000000388 -0.000000576 -0.000000512 33 1 0.000000475 -0.000000659 0.000000754 34 1 0.000000748 -0.000001130 0.000000883 35 1 -0.000000653 0.000000915 -0.000001119 36 1 -0.000000527 0.000000752 -0.000000805 37 1 -0.000000258 0.000000313 -0.000001803 38 1 -0.000000426 0.000000749 0.000001090 39 1 -0.000000940 0.000001440 0.000001098 40 1 0.000000361 -0.000000451 0.000001609 41 1 -0.000001193 0.000001831 0.000001834 42 1 0.000000862 -0.000001185 0.000002538 43 1 0.000001260 -0.000001886 -0.000001840 44 1 -0.000000381 0.000000679 0.000003552 45 1 0.000000840 -0.000001377 -0.000002500 46 1 -0.000000517 0.000000740 -0.000001166 47 1 0.000000488 -0.000000818 -0.000002909 48 1 -0.000000904 0.000001289 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000033 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= -2.18D-11 DEPred=-1.05D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 8.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.26644067D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002344 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 0.00000 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-0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-8.745905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626066 2 9 0 -3.561107 -1.002402 1.756599 3 9 0 -6.955653 -0.902763 -1.472367 4 8 0 -0.769954 0.268942 -1.209490 5 7 0 -2.130615 1.985610 0.760059 6 7 0 1.554261 -1.071635 0.258288 7 7 0 -1.849550 2.695013 -0.354488 8 7 0 -3.718476 3.485803 0.630255 9 7 0 8.607267 0.942461 -1.740265 10 6 0 -1.496285 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374061 0.792763 1.062281 13 6 0 -2.971538 -0.418623 -0.465978 14 6 0 -0.802688 -2.538971 -0.892604 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794983 0.471497 17 6 0 -3.418636 -0.215442 -1.772593 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964052 0.165437 20 6 0 -4.753962 -0.374372 -2.131855 21 6 0 -3.251877 2.459114 1.323194 22 6 0 2.408397 -1.239988 2.402976 23 6 0 -5.662021 -0.746226 -1.150350 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830396 3.583200 -0.386472 26 6 0 5.137020 -0.648889 1.222017 27 6 0 3.977531 -0.103063 -0.828201 28 6 0 6.339015 -0.258830 0.653334 29 6 0 5.174322 0.288172 -1.408374 30 6 0 6.362760 0.213462 -0.667790 31 6 0 7.599854 0.615109 -1.259167 32 1 0 -1.534432 -2.011543 1.065257 33 1 0 -0.322351 1.061073 1.186847 34 1 0 -1.753682 0.384208 1.997442 35 1 0 -0.131602 -2.137474 -1.653278 36 1 0 -1.793623 -2.675196 -1.333730 37 1 0 -0.427015 -3.514979 -0.574556 38 1 0 -0.980844 1.219551 -1.284100 39 1 0 -2.686657 0.069159 -2.520301 40 1 0 -5.989028 -1.252763 0.927837 41 1 0 -5.091595 -0.214711 -3.150115 42 1 0 -3.676757 2.036319 2.222527 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896489 4.326357 -1.168952 45 1 0 5.135850 -1.027380 2.239258 46 1 0 3.050992 -0.047885 -1.389637 47 1 0 7.261731 -0.322028 1.221108 48 1 0 5.196954 0.653390 -2.430177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685753 3.058348 4.814233 7 N 5.872963 4.588789 6.345544 2.789691 1.350728 8 N 7.093371 4.630054 5.844642 4.735677 2.188316 9 N 9.346143 12.809366 15.674217 9.416348 11.074380 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813932 12 C 3.594290 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121674 6.393143 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291444 16 C 5.232139 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251126 9.942034 4.299521 5.631089 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881792 3.502221 5.730212 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042687 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076302 5.078465 6.592794 25 C 7.018096 5.114141 6.190377 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453447 7.744193 27 C 4.966228 8.020041 10.981301 4.777277 6.647900 28 C 6.078595 9.989119 13.478926 7.367910 8.762622 29 C 6.285156 9.380317 12.188466 5.947633 7.806760 30 C 6.760331 10.287814 13.389302 7.153469 8.792991 31 C 8.185126 11.673827 14.635989 8.377110 10.031828 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411394 2.563249 2.075267 34 H 3.287759 2.290737 6.384071 3.356400 2.058563 35 H 4.398901 4.967610 6.937212 2.528889 5.178810 36 H 4.822857 3.933494 5.459606 3.119501 5.120609 37 H 3.893300 4.644336 7.088924 3.852117 5.911001 38 H 5.147893 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761988 5.375712 42 H 5.775821 3.076408 5.748181 4.832377 2.128835 43 H 2.450049 6.819386 11.102009 6.076150 6.608586 44 H 7.960992 6.115246 6.626656 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960807 8.004228 46 H 4.891118 7.384426 10.043436 3.838289 5.967022 47 H 6.783149 10.857416 14.481922 8.412194 9.682661 48 H 7.108835 9.847556 12.289217 6.102611 8.102202 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602348 10.692841 12.806713 0.000000 10 C 3.188370 2.945576 4.382089 10.300605 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563349 2.419066 3.596581 10.368393 1.549739 13 C 4.629670 3.311497 4.123613 11.727962 1.531760 14 C 3.005467 5.364706 6.864315 10.069068 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148114 4.289142 12.852686 2.570415 17 C 5.439416 3.597749 4.422985 12.081561 2.544528 18 C 1.375640 5.978849 7.786795 6.859393 4.379810 19 C 6.830554 5.038999 4.737030 14.141382 3.860864 20 C 6.781786 4.584295 4.858234 13.431672 3.839634 21 C 6.057984 2.199269 1.323619 12.341973 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985779 14.380968 4.327049 24 C 2.448461 6.701738 8.668226 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816361 4.038950 26 C 3.734121 7.904379 9.791102 4.832196 6.778506 27 C 2.826805 6.481397 8.616007 4.833160 5.522529 28 C 4.869352 8.763190 10.732005 3.509612 7.872063 29 C 4.210901 7.499223 9.667612 3.510463 6.815525 30 C 5.062683 8.584771 10.678223 2.592191 7.890976 31 C 6.457319 9.717803 11.828584 1.163398 9.206840 32 H 3.327859 4.926118 5.931280 10.929370 2.141607 33 H 2.988702 2.716212 4.209842 9.397879 2.164734 34 H 4.010814 3.298573 3.917844 11.028661 2.202753 35 H 2.762649 5.290664 7.049924 9.266143 2.817750 36 H 4.039091 5.459047 6.746867 11.019584 2.762498 37 H 3.254076 6.374640 7.829191 10.141296 3.496985 38 H 3.749034 1.948285 4.036741 9.602955 1.929582 39 H 5.196860 3.505225 4.760684 11.354463 2.707596 40 H 7.575111 5.862129 5.262885 14.999653 4.724600 41 H 7.517907 5.176183 5.465387 13.819751 4.711254 42 H 6.393838 3.227006 2.153618 12.953667 3.906306 43 H 3.358371 7.254968 8.677317 7.739139 5.765309 44 H 7.140344 2.102550 2.149265 12.004730 4.873284 45 H 4.093163 8.329439 10.067612 5.636276 7.080758 46 H 2.450290 5.710546 7.898900 5.654725 4.728202 47 H 5.836450 9.726278 11.636736 3.489862 8.858523 48 H 4.844870 7.624299 9.842444 3.491386 7.138912 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400161 5.990754 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185893 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670686 8.285595 6.582110 4.722028 27 C 5.198004 5.745952 6.965655 5.365472 4.114060 28 C 7.343012 7.795167 9.378955 7.654599 5.969860 29 C 6.559491 7.017127 8.230596 6.631998 5.499621 30 C 7.520444 7.949034 9.357851 7.679197 6.297676 31 C 8.893682 9.271021 10.651389 8.982499 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616070 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708386 6.236793 5.562464 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797357 7.182834 6.978976 45 H 6.339484 6.861279 8.568468 6.881839 4.849365 46 H 4.542869 5.128322 6.104217 4.615560 3.705922 47 H 8.284968 8.708897 10.371856 8.626556 6.868450 48 H 7.024477 7.442777 8.469448 6.967854 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094502 6.831745 4.141345 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083720 25 C 4.595903 4.086201 7.275288 5.192040 4.733798 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047283 7.457063 2.478026 9.345294 8.832445 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363061 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852931 4.267242 11.726635 11.228114 31 C 11.747813 11.061670 5.696008 13.049151 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603003 5.447138 5.719568 34 H 2.910733 4.164710 4.700107 4.191948 5.160253 35 H 4.557898 3.809597 4.073064 5.580079 4.970289 36 H 3.372661 2.980547 5.339609 4.158632 3.833327 37 H 4.559700 4.612161 4.325551 5.527747 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338937 4.593259 7.099258 3.973365 5.092390 43 H 7.563117 8.277385 2.219312 8.917084 9.545821 44 H 5.476808 4.611394 7.992612 5.951928 5.145313 45 H 9.243345 9.483324 2.740965 10.615399 10.832425 46 H 7.267099 6.483118 2.664671 8.519195 7.846960 47 H 11.230665 11.092513 4.655797 12.597286 12.474854 48 H 9.689687 8.684220 4.627762 10.909229 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848502 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229297 7.992556 0.000000 26 C 8.946704 3.031411 11.056984 1.403410 9.163925 27 C 7.966027 3.767663 9.666354 1.403456 7.754452 28 C 9.991053 4.412899 12.145604 2.424964 9.996023 29 C 9.120048 4.950960 10.888659 2.425607 8.716479 30 C 10.072150 5.213359 12.072664 2.799705 9.795325 31 C 11.306149 6.618452 13.332007 4.228497 10.879397 32 H 4.796136 4.234464 4.852519 5.688891 5.923528 33 H 3.248881 3.772378 6.102532 4.616802 3.889311 34 H 2.646589 4.486131 5.144083 5.965869 4.132300 35 H 6.302707 4.869320 5.724861 4.861529 6.450922 36 H 5.962121 5.803428 4.326553 6.374325 6.414025 37 H 6.875397 4.699026 5.950027 5.372816 7.496383 38 H 3.673158 5.579500 5.078936 5.530391 3.132637 39 H 4.561119 7.205005 3.375561 7.307942 4.113681 40 H 4.628858 8.526015 2.163880 9.961494 5.923757 41 H 5.526698 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913454 4.802096 8.234461 3.148975 43 H 7.577629 1.081162 9.804316 2.946045 8.441357 44 H 3.134276 8.478484 5.777510 8.573176 1.081169 45 H 9.129556 2.740622 11.320889 2.164256 9.571467 46 H 7.305522 4.027151 8.744229 2.147713 6.984400 47 H 10.875713 5.078810 13.146373 3.409895 10.940116 48 H 9.419722 5.892393 11.023349 3.410798 8.786288 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132635 8.076685 7.510986 8.385686 33 H 5.721009 4.889235 6.811797 6.127476 6.989194 34 H 7.010732 6.408471 8.228723 7.720496 8.544545 35 H 6.183979 4.658815 7.121703 5.839227 6.976735 36 H 7.659738 6.338584 8.713613 7.572278 8.678387 37 H 6.511577 5.577233 7.608507 6.821597 7.746677 38 H 6.870223 5.151955 7.714895 6.226474 7.437780 39 H 8.702325 6.877810 9.572998 7.942250 9.238212 40 H 11.146307 10.185174 12.371091 11.508811 12.540434 41 H 11.132323 9.362307 12.046867 10.424759 11.728065 42 H 9.267904 8.513050 10.394507 9.725280 10.605123 43 H 2.929415 4.310473 4.261211 5.311819 5.293566 44 H 9.747158 8.184621 10.470874 9.027860 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303204 3.305283 0.000000 34 H 9.906940 2.580051 1.778741 0.000000 35 H 8.216292 3.061735 4.281752 4.724170 0.000000 36 H 9.953345 2.502550 4.741061 4.523081 1.775829 37 H 9.053007 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033102 2.562090 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623819 3.485580 40 H 13.889911 4.520847 6.126348 4.664963 6.461756 41 H 12.858350 5.800980 6.571343 6.164228 5.526216 42 H 11.887136 4.723772 3.643594 2.545260 6.708989 43 H 6.627849 5.173382 4.588809 5.251779 5.931970 44 H 11.133496 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938112 7.036812 6.643057 46 H 4.598775 5.559547 4.387197 5.894396 3.816385 47 H 2.672886 8.958305 7.709244 9.076296 8.137525 48 H 2.673323 8.039370 6.611489 8.245460 6.065147 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662398 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497762 6.267661 4.736812 2.502194 4.302630 42 H 6.196090 7.014371 4.497943 5.229190 4.223845 43 H 6.849704 5.676357 6.556615 8.259970 9.370426 44 H 7.089797 8.242461 3.651739 4.471455 6.714678 45 H 7.968635 6.712017 7.407881 9.222116 11.204175 46 H 5.511459 4.978115 4.227675 5.849164 9.409802 47 H 9.698662 8.516816 8.751719 10.635864 13.286643 48 H 7.819837 7.242075 6.308662 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418929 4.165960 9.274577 0.000000 45 H 11.589064 9.329983 2.284374 10.237035 0.000000 46 H 8.332397 7.915443 4.775619 7.386151 4.298246 47 H 13.104342 11.234552 4.719093 11.424067 2.460390 48 H 10.350176 10.114489 6.331456 8.976926 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215225483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672352643 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.44D-15 for 188. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 188. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001040 -0.000001700 -0.000001018 2 9 0.000000676 -0.000000964 0.000000916 3 9 -0.000000454 0.000000926 0.000002190 4 8 -0.000000463 0.000000644 0.000000504 5 7 0.000000374 -0.000000417 0.000002010 6 7 0.000000303 -0.000000229 -0.000001201 7 7 -0.000000003 0.000000381 0.000002253 8 7 0.000000422 -0.000000291 0.000003551 9 7 -0.000000636 0.000000831 -0.000002716 10 6 0.000000040 0.000000110 0.000000342 11 6 -0.000000044 -0.000000183 -0.000000590 12 6 0.000000365 -0.000000578 0.000001007 13 6 -0.000000108 0.000000279 0.000000950 14 6 -0.000000340 0.000000520 -0.000001122 15 6 0.000000468 -0.000000365 -0.000000995 16 6 0.000000050 -0.000000228 0.000000990 17 6 -0.000000721 0.000001030 0.000001135 18 6 0.000000179 -0.000000749 -0.000001626 19 6 0.000000108 -0.000000028 0.000001513 20 6 -0.000000771 0.000001257 0.000001658 21 6 0.000000347 -0.000000713 0.000002608 22 6 0.000000913 -0.000001249 -0.000001605 23 6 -0.000000550 0.000000706 0.000001698 24 6 0.000000219 -0.000000369 -0.000001717 25 6 -0.000000172 0.000000125 0.000002942 26 6 0.000000424 -0.000000781 -0.000002278 27 6 -0.000000347 0.000000375 -0.000001547 28 6 0.000000266 -0.000000475 -0.000002465 29 6 -0.000000535 0.000000697 -0.000001822 30 6 -0.000000262 0.000000253 -0.000002261 31 6 -0.000000404 0.000000605 -0.000002525 32 1 0.000000369 -0.000000613 -0.000000504 33 1 0.000000510 -0.000000689 0.000000740 34 1 0.000000783 -0.000001116 0.000000950 35 1 -0.000000646 0.000000922 -0.000001117 36 1 -0.000000541 0.000000776 -0.000000781 37 1 -0.000000259 0.000000318 -0.000001764 38 1 -0.000000476 0.000000699 0.000001089 39 1 -0.000000935 0.000001442 0.000001087 40 1 0.000000336 -0.000000447 0.000001582 41 1 -0.000001186 0.000001830 0.000001844 42 1 0.000000914 -0.000001217 0.000002557 43 1 0.000001173 -0.000001873 -0.000001840 44 1 -0.000000352 0.000000684 0.000003558 45 1 0.000000848 -0.000001308 -0.000002523 46 1 -0.000000507 0.000000697 -0.000001149 47 1 0.000000476 -0.000000784 -0.000002916 48 1 -0.000000891 0.000001260 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003558 RMS 0.000001209 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 0.000000043 Search for a local minimum. Step number 242 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 242 DE= 2.14D-11 DEPred=-8.75D-12 R=-2.44D+00 Trust test=-2.44D+00 RLast= 7.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.71268349D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003434 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 -0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.584906D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641744 2.626063 2 9 0 -3.561111 -1.002410 1.756593 3 9 0 -6.955647 -0.902759 -1.472383 4 8 0 -0.769952 0.268959 -1.209479 5 7 0 -2.130624 1.985608 0.760081 6 7 0 1.554264 -1.071636 0.258284 7 7 0 -1.849560 2.695021 -0.354460 8 7 0 -3.718495 3.485790 0.630282 9 7 0 8.607275 0.942430 -1.740279 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586274 0.302040 12 6 0 -1.374066 0.792761 1.062294 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802684 -2.538957 -0.892617 15 6 0 0.487237 -1.411442 0.912903 16 6 0 -3.933904 -0.794985 0.471490 17 6 0 -3.418631 -0.215429 -1.772594 18 6 0 2.653128 -0.967865 1.079329 19 6 0 -5.274815 -0.964054 0.165425 20 6 0 -4.753955 -0.374360 -2.131861 21 6 0 -3.251892 2.459098 1.323214 22 6 0 2.408396 -1.239980 2.402974 23 6 0 -5.662017 -0.746222 -1.150362 24 6 0 3.939745 -0.572674 0.493813 25 6 0 -2.830412 3.583200 -0.386442 26 6 0 5.137015 -0.648833 1.222034 27 6 0 3.977544 -0.103126 -0.828226 28 6 0 6.339011 -0.258782 0.653348 29 6 0 5.174337 0.288101 -1.408402 30 6 0 6.362766 0.213446 -0.667799 31 6 0 7.599861 0.615085 -1.259178 32 1 0 -1.534429 -2.011545 1.065248 33 1 0 -0.322357 1.061074 1.186861 34 1 0 -1.753685 0.384198 1.997452 35 1 0 -0.131599 -2.137453 -1.653288 36 1 0 -1.793619 -2.675181 -1.333744 37 1 0 -0.427009 -3.514966 -0.574576 38 1 0 -0.980848 1.219568 -1.284085 39 1 0 -2.686651 0.069178 -2.520299 40 1 0 -5.989029 -1.252771 0.927821 41 1 0 -5.091586 -0.214694 -3.150121 42 1 0 -3.676773 2.036293 2.222542 43 1 0 3.091387 -1.215987 3.240744 44 1 0 -2.896508 4.326364 -1.168916 45 1 0 5.135838 -1.027271 2.239295 46 1 0 3.051012 -0.047991 -1.389676 47 1 0 7.261720 -0.321936 1.221139 48 1 0 5.196976 0.653270 -2.430222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998503 3.459420 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685754 3.058350 4.814243 7 N 5.872955 4.588785 6.345543 2.789693 1.350728 8 N 7.093363 4.630041 5.844631 4.735676 2.188317 9 N 9.346145 12.809377 15.674216 9.416353 11.074407 10 C 3.816987 2.888795 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395309 3.813933 12 C 3.594282 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121676 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231268 3.618674 3.615665 2.750860 3.594158 18 C 2.537153 6.251132 9.942034 4.299519 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352018 20 C 7.391094 4.115507 2.358297 4.139677 4.562308 21 C 5.881784 3.502210 5.730205 4.167885 1.341102 22 C 1.712961 6.009098 10.139892 5.042679 5.805705 23 C 7.502192 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618539 11.076302 5.078465 6.592806 25 C 7.018088 5.114131 6.190369 3.988368 2.087228 26 C 4.704354 8.721707 12.391806 6.453438 7.744176 27 C 4.966231 8.020058 10.981304 4.777293 6.647950 28 C 6.078595 9.989121 13.478923 7.367903 8.762613 29 C 6.285159 9.380334 12.188468 5.947647 7.806811 30 C 6.760332 10.287823 13.389301 7.153472 8.793012 31 C 8.185127 11.673837 14.635987 8.377115 10.031853 32 H 2.798066 2.367225 6.087576 3.310515 4.052877 33 H 3.247181 3.882279 7.411394 2.563247 2.075267 34 H 3.287750 2.290739 6.384076 3.356400 2.058564 35 H 4.398904 4.967611 6.937206 2.528890 5.178811 36 H 4.822861 3.933494 5.459600 3.119503 5.120609 37 H 3.893307 4.644339 7.088921 3.852117 5.911001 38 H 5.147887 4.565158 6.343340 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577660 2.611099 5.841445 5.040093 41 H 8.343925 5.199874 2.600570 4.761988 5.375715 42 H 5.775813 3.076394 5.748175 4.832374 2.128835 43 H 2.450048 6.819388 11.102008 6.076142 6.608578 44 H 7.960984 6.115238 6.626646 4.581093 3.128377 45 H 4.437413 8.710370 12.648956 6.960792 8.004186 46 H 4.891121 7.384449 10.043440 3.838319 5.967104 47 H 6.783149 10.857413 14.481918 8.412183 9.682637 48 H 7.108838 9.847577 12.289220 6.102634 8.102276 6 7 8 9 10 6 N 0.000000 7 N 5.113627 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692869 12.806750 0.000000 10 C 3.188374 2.945577 4.382086 10.300612 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368412 1.549739 13 C 4.629672 3.311497 4.123606 11.727966 1.531760 14 C 3.005463 5.364708 6.864310 10.069057 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528675 16 C 5.499271 4.148112 4.289131 12.852692 2.570415 17 C 5.439415 3.597751 4.422980 12.081560 2.544528 18 C 1.375640 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038997 4.737017 14.141386 3.860864 20 C 6.781786 4.584297 4.858227 13.431670 3.839633 21 C 6.057995 2.199269 1.323619 12.342006 3.506261 22 C 2.314644 6.420114 7.938144 7.768884 4.752057 23 C 7.359680 5.197158 4.985769 14.380968 4.327050 24 C 2.448461 6.701750 8.668241 5.391895 5.480413 25 C 6.427173 1.323615 1.353480 11.816397 4.038948 26 C 3.734124 7.904361 9.791085 4.832196 6.778500 27 C 2.826800 6.481452 8.616066 4.833160 5.522544 28 C 4.869354 8.763179 10.731998 3.509613 7.872060 29 C 4.210897 7.499278 9.667673 3.510464 6.815539 30 C 5.062682 8.584794 10.678252 2.592191 7.890982 31 C 6.457318 9.717829 11.828618 1.163398 9.206846 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988714 2.716211 4.209844 9.397901 2.164734 34 H 4.010821 3.298573 3.917844 11.028678 2.202754 35 H 2.762645 5.290667 7.049921 9.266130 2.817750 36 H 4.039088 5.459047 6.746859 11.019572 2.762498 37 H 3.254069 6.374641 7.829186 10.141279 3.496985 38 H 3.749041 1.948288 4.036741 9.602969 1.929582 39 H 5.196858 3.505229 4.760682 11.354460 2.707596 40 H 7.575115 5.862126 5.262871 14.999659 4.724600 41 H 7.517905 5.176186 5.465382 13.819746 4.711254 42 H 6.393847 3.227006 2.153619 12.953698 3.906302 43 H 3.358371 7.254959 8.677311 7.739145 5.765303 44 H 7.140355 2.102550 2.149266 12.004769 4.873282 45 H 4.093171 8.329394 10.067565 5.636275 7.080746 46 H 2.450280 5.710638 7.898991 5.654725 4.728229 47 H 5.836454 9.726251 11.636710 3.489861 8.858515 48 H 4.844864 7.624382 9.842534 3.491386 7.138933 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502647 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858883 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397270 22 C 3.912928 4.498497 6.152171 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979310 5.317809 3.577567 25 C 5.569848 3.465015 4.005094 6.469057 6.135271 26 C 6.153296 6.670674 8.285590 6.582122 4.722030 27 C 5.198000 5.745991 6.965665 5.365445 4.114057 28 C 7.343014 7.795161 9.378952 7.654607 5.969862 29 C 6.559487 7.017164 8.230606 6.631973 5.499619 30 C 7.520443 7.949049 9.357855 7.679188 6.297675 31 C 8.893680 9.271039 10.651393 8.982489 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219210 3.069577 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740339 3.883480 2.130571 3.605697 4.904352 40 H 5.163489 5.049770 3.426916 5.645037 6.478227 41 H 5.619855 5.707833 3.426486 5.375240 7.004544 42 H 4.966312 2.862692 3.708380 6.236787 5.562464 43 H 4.949855 5.359196 7.150850 5.830841 3.498378 44 H 6.419631 4.447749 4.797352 7.182831 6.978977 45 H 6.339492 6.861246 8.568460 6.881868 4.849371 46 H 4.542859 5.128385 6.104234 4.615512 3.705916 47 H 8.284972 8.708879 10.371850 8.626572 6.868453 48 H 7.024470 7.442829 8.469462 6.967815 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094499 6.831752 4.141336 4.714045 22 C 6.644804 7.241499 1.373309 8.007152 8.521344 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595895 4.086197 7.275294 5.192031 4.733793 26 C 9.103090 9.074950 2.508354 10.470052 10.447739 27 C 8.047294 7.457067 2.478026 9.345303 8.832447 28 C 10.288506 10.054782 3.777564 11.645446 11.437860 29 C 9.363072 8.615409 3.758024 10.640939 9.976634 30 C 10.408473 9.852930 4.267242 11.726638 11.228111 31 C 11.747819 11.061669 5.696008 13.049155 12.424064 32 H 2.755004 3.850921 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910736 4.164714 4.700110 4.191952 5.160258 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372659 2.980542 5.339608 4.158628 3.833322 37 H 4.559700 4.612157 4.325549 5.527746 5.568753 38 H 3.982588 2.870652 4.855550 5.030650 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404109 1.084593 42 H 3.338927 4.593256 7.099264 3.973355 5.092386 43 H 7.563116 8.277380 2.219313 8.917085 9.545817 44 H 5.476800 4.611390 7.992617 5.951918 5.145306 45 H 9.243339 9.483316 2.740967 10.615396 10.832420 46 H 7.267117 6.483127 2.664670 8.519208 7.846965 47 H 11.230661 11.092505 4.655797 12.597283 12.474847 48 H 9.689703 8.684227 4.627762 10.909240 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847476 0.000000 23 C 4.711832 8.831849 0.000000 24 C 7.848516 2.536775 9.743063 0.000000 25 C 2.089060 7.647811 5.229289 7.992570 0.000000 26 C 8.946689 3.031408 11.056982 1.403410 9.163908 27 C 7.966081 3.767667 9.666359 1.403456 7.754512 28 C 9.991047 4.412899 12.145602 2.424965 9.996015 29 C 9.120103 4.950964 10.888663 2.425607 8.716541 30 C 10.072176 5.213361 12.072665 2.799706 9.795352 31 C 11.306179 6.618454 13.332007 4.228498 10.879429 32 H 4.796132 4.234465 4.852520 5.688891 5.923525 33 H 3.248883 3.772372 6.102533 4.616813 3.889312 34 H 2.646589 4.486125 5.144088 5.965877 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450920 36 H 5.962114 5.803430 4.326548 6.374321 6.414020 37 H 6.875392 4.699031 5.950024 5.372810 7.496380 38 H 3.673157 5.579493 5.078933 5.530396 3.132637 39 H 4.561119 7.204999 3.375561 7.307939 4.113680 40 H 4.628847 8.526018 2.163879 9.961499 5.923746 41 H 5.526695 9.388174 2.146381 9.745324 5.212948 42 H 1.080777 6.913450 4.802089 8.234474 3.148975 43 H 7.577623 1.081162 9.804315 2.946047 8.441350 44 H 3.134277 8.478477 5.777501 8.573190 1.081169 45 H 9.129513 2.740616 11.320885 2.164256 9.571421 46 H 7.305605 4.027156 8.744237 2.147713 6.984496 47 H 10.875689 5.078808 13.146369 3.409895 10.940089 48 H 9.419802 5.892398 11.023355 3.410798 8.786381 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811001 6.132630 8.076688 7.510982 8.385685 33 H 5.720993 4.889283 6.811789 6.127521 6.989213 34 H 7.010719 6.408505 8.228716 7.720529 8.544559 35 H 6.183992 4.658784 7.121711 5.839198 6.976725 36 H 7.659750 6.338560 8.713621 7.572253 8.678379 37 H 6.511597 5.577193 7.608519 6.821559 7.746663 38 H 6.870211 5.151988 7.714887 6.226506 7.437792 39 H 8.702318 6.877812 9.572991 7.942252 9.238209 40 H 11.146307 10.185184 12.371092 11.508821 12.540440 41 H 11.132317 9.362305 12.046861 10.424756 11.728060 42 H 9.267889 8.513099 10.394501 9.725331 10.605148 43 H 2.929411 4.310481 4.261211 5.311828 5.293571 44 H 9.747139 8.184683 10.470865 9.027926 10.144030 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305283 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216280 3.061735 4.281753 4.724171 0.000000 36 H 9.953335 2.502549 4.741061 4.523081 1.775829 37 H 9.052991 2.485091 4.904463 4.855809 1.774381 38 H 8.602010 4.033101 2.562090 3.473270 3.482402 39 H 10.377898 4.302693 4.507414 4.623822 3.485573 40 H 13.889917 4.520850 6.126350 4.664967 6.461755 41 H 12.858344 5.800980 6.571343 6.164232 5.526209 42 H 11.887164 4.723765 3.643596 2.545260 6.708984 43 H 6.627854 5.173382 4.588800 5.251771 5.931972 44 H 11.133530 6.856809 4.778918 5.183879 7.047004 45 H 4.583454 6.843950 5.938072 7.036780 6.643086 46 H 4.598775 5.559538 4.387275 5.894450 3.816327 47 H 2.672886 8.958310 7.709222 9.076278 8.137542 48 H 2.673324 8.039363 6.611552 8.245507 6.065103 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120404 4.662393 2.400289 0.000000 40 H 4.973871 6.189571 6.007235 4.954067 0.000000 41 H 4.497756 6.267655 4.736810 2.502193 4.302630 42 H 6.196081 7.014364 4.497942 5.229189 4.223834 43 H 6.849706 5.676363 6.556607 8.259963 9.370429 44 H 7.089792 8.242458 3.651739 4.471454 6.714666 45 H 7.968663 6.712062 7.407856 9.222107 11.204173 46 H 5.511415 4.978046 4.227735 5.849171 9.409816 47 H 9.698678 8.516842 8.751702 10.635854 13.286641 48 H 7.819799 7.242018 6.308710 7.905748 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431050 7.577734 0.000000 44 H 5.418924 4.165960 9.274569 0.000000 45 H 11.589059 9.329942 2.284358 10.236986 0.000000 46 H 8.332397 7.915519 4.775629 7.386251 4.298246 47 H 13.104334 11.234530 4.719089 11.424038 2.460388 48 H 10.350174 10.114562 6.331467 8.977025 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213956491 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671083495 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2292 1770. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2619 2158. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000878 -0.000001243 -0.000001348 2 9 0.000000641 -0.000000932 0.000000691 3 9 -0.000000703 0.000000901 0.000002119 4 8 -0.000000452 0.000000709 0.000000354 5 7 0.000000225 -0.000000409 0.000001884 6 7 -0.000000073 -0.000000126 -0.000001061 7 7 -0.000000123 0.000000011 0.000002137 8 7 0.000000153 -0.000000353 0.000003169 9 7 -0.000000627 0.000000848 -0.000002710 10 6 -0.000000068 0.000000003 0.000000677 11 6 0.000000245 -0.000000169 -0.000000467 12 6 0.000000503 -0.000000573 0.000000956 13 6 -0.000000208 0.000000310 0.000000868 14 6 -0.000000389 0.000000459 -0.000001070 15 6 0.000000169 -0.000000751 -0.000000953 16 6 0.000000301 -0.000000231 0.000001229 17 6 -0.000000652 0.000001051 0.000001229 18 6 0.000000623 -0.000000516 -0.000001445 19 6 -0.000000026 -0.000000026 0.000001427 20 6 -0.000000868 0.000001232 0.000001609 21 6 0.000000792 -0.000000698 0.000002722 22 6 0.000000956 -0.000001596 -0.000001585 23 6 -0.000000247 0.000000738 0.000001798 24 6 0.000000174 -0.000000327 -0.000001869 25 6 0.000000009 0.000000376 0.000003406 26 6 0.000000434 -0.000000781 -0.000002327 27 6 -0.000000304 0.000000389 -0.000001458 28 6 0.000000242 -0.000000506 -0.000002470 29 6 -0.000000582 0.000000703 -0.000001766 30 6 -0.000000255 0.000000271 -0.000002267 31 6 -0.000000398 0.000000594 -0.000002564 32 1 0.000000401 -0.000000562 -0.000000537 33 1 0.000000434 -0.000000657 0.000000755 34 1 0.000000750 -0.000001128 0.000000853 35 1 -0.000000647 0.000000917 -0.000001136 36 1 -0.000000533 0.000000748 -0.000000814 37 1 -0.000000261 0.000000316 -0.000001810 38 1 -0.000000413 0.000000769 0.000001091 39 1 -0.000000935 0.000001435 0.000001098 40 1 0.000000366 -0.000000451 0.000001615 41 1 -0.000001191 0.000001830 0.000001839 42 1 0.000000827 -0.000001194 0.000002582 43 1 0.000001284 -0.000001887 -0.000001842 44 1 -0.000000380 0.000000675 0.000003548 45 1 0.000000843 -0.000001390 -0.000002489 46 1 -0.000000506 0.000000748 -0.000001171 47 1 0.000000488 -0.000000820 -0.000002917 48 1 -0.000000897 0.000001294 -0.000001581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003548 RMS 0.000001212 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 0.000000050 Search for a local minimum. Step number 243 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 243 DE= 4.09D-12 DEPred=-1.58D-11 R=-2.58D-01 Trust test=-2.58D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-4.94876510D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003738 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.941720D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626067 2 9 0 -3.561106 -1.002403 1.756600 3 9 0 -6.955654 -0.902763 -1.472364 4 8 0 -0.769954 0.268940 -1.209491 5 7 0 -2.130614 1.985610 0.760057 6 7 0 1.554260 -1.071635 0.258288 7 7 0 -1.849549 2.695011 -0.354491 8 7 0 -3.718473 3.485805 0.630253 9 7 0 8.607266 0.942464 -1.740264 10 6 0 -1.496286 -0.218686 -0.105506 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374061 0.792763 1.062280 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538972 -0.892603 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967868 1.079332 19 6 0 -5.274815 -0.964052 0.165438 20 6 0 -4.753963 -0.374373 -2.131853 21 6 0 -3.251875 2.459116 1.323192 22 6 0 2.408397 -1.239988 2.402976 23 6 0 -5.662022 -0.746227 -1.150349 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830393 3.583200 -0.386475 26 6 0 5.137021 -0.648893 1.222016 27 6 0 3.977530 -0.103057 -0.828199 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174321 0.288179 -1.408372 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599854 0.615111 -1.259166 32 1 0 -1.534432 -2.011543 1.065257 33 1 0 -0.322351 1.061073 1.186845 34 1 0 -1.753683 0.384209 1.997441 35 1 0 -0.131603 -2.137476 -1.653277 36 1 0 -1.793623 -2.675198 -1.333730 37 1 0 -0.427015 -3.514980 -0.574555 38 1 0 -0.980844 1.219550 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989027 -1.252763 0.927839 41 1 0 -5.091597 -0.214711 -3.150113 42 1 0 -3.676756 2.036322 2.222525 43 1 0 3.091391 -1.215994 3.240744 44 1 0 -2.896486 4.326357 -1.168955 45 1 0 5.135851 -1.027389 2.239255 46 1 0 3.050991 -0.047876 -1.389634 47 1 0 7.261732 -0.322036 1.221106 48 1 0 5.196952 0.653400 -2.430173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814232 7 N 5.872963 4.588791 6.345544 2.789690 1.350728 8 N 7.093371 4.630058 5.844644 4.735677 2.188316 9 N 9.346143 12.809365 15.674218 9.416349 11.074378 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594290 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326683 17 C 6.231271 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251126 9.942035 4.299522 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881793 3.502225 5.730213 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076303 5.078465 6.592793 25 C 7.018096 5.114144 6.190380 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453449 7.744194 27 C 4.966228 8.020040 10.981302 4.777277 6.647896 28 C 6.078595 9.989119 13.478927 7.367911 8.762622 29 C 6.285156 9.380316 12.188467 5.947633 7.806756 30 C 6.760330 10.287813 13.389303 7.153470 8.792989 31 C 8.185126 11.673826 14.635990 8.377111 10.031826 32 H 2.798064 2.367219 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563250 2.075267 34 H 3.287759 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967609 6.937213 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119501 5.120609 37 H 3.893300 4.644335 7.088926 3.852117 5.911001 38 H 5.147893 4.565161 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775822 3.076412 5.748182 4.832377 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608587 44 H 7.960992 6.115250 6.626658 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960809 8.004231 46 H 4.891118 7.384424 10.043436 3.838287 5.967015 47 H 6.783149 10.857416 14.481923 8.412196 9.682663 48 H 7.108835 9.847555 12.289218 6.102610 8.102196 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692838 12.806709 0.000000 10 C 3.188370 2.945576 4.382090 10.300605 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563348 2.419066 3.596581 10.368392 1.549738 13 C 4.629670 3.311497 4.123614 11.727962 1.531760 14 C 3.005467 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860876 2.528674 16 C 5.499267 4.148115 4.289146 12.852686 2.570415 17 C 5.439416 3.597748 4.422985 12.081562 2.544528 18 C 1.375640 5.978848 7.786794 6.859393 4.379810 19 C 6.830554 5.039000 4.737033 14.141382 3.860864 20 C 6.781787 4.584295 4.858235 13.431674 3.839634 21 C 6.057983 2.199269 1.323620 12.341970 3.506265 22 C 2.314644 6.420121 7.938149 7.768881 4.752061 23 C 7.359680 5.197159 4.985781 14.380969 4.327050 24 C 2.448461 6.701737 8.668224 5.391895 5.480410 25 C 6.427161 1.323615 1.353479 11.816357 4.038951 26 C 3.734120 7.904380 9.791102 4.832196 6.778506 27 C 2.826806 6.481392 8.616001 4.833160 5.522528 28 C 4.869352 8.763190 10.732005 3.509613 7.872064 29 C 4.210901 7.499217 9.667605 3.510464 6.815524 30 C 5.062683 8.584768 10.678220 2.592191 7.890976 31 C 6.457320 9.717800 11.828580 1.163398 9.206840 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988701 2.716212 4.209842 9.397878 2.164734 34 H 4.010813 3.298573 3.917844 11.028661 2.202753 35 H 2.762650 5.290664 7.049925 9.266144 2.817750 36 H 4.039091 5.459046 6.746868 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141298 3.496985 38 H 3.749033 1.948284 4.036741 9.602953 1.929583 39 H 5.196861 3.505223 4.760683 11.354464 2.707596 40 H 7.575110 5.862131 5.262889 14.999653 4.724600 41 H 7.517908 5.176183 5.465387 13.819753 4.711254 42 H 6.393838 3.227006 2.153618 12.953664 3.906307 43 H 3.358371 7.254969 8.677317 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004726 4.873284 45 H 4.093163 8.329442 10.067615 5.636277 7.080759 46 H 2.450291 5.710538 7.898891 5.654725 4.728200 47 H 5.836450 9.726280 11.636738 3.489862 8.858524 48 H 4.844871 7.624291 9.842435 3.491386 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437328 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515802 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135270 26 C 6.153292 6.670688 8.285595 6.582108 4.722027 27 C 5.198005 5.745949 6.965655 5.365474 4.114060 28 C 7.343011 7.795168 9.378956 7.654598 5.969860 29 C 6.559492 7.017124 8.230596 6.632001 5.499621 30 C 7.520444 7.949032 9.357852 7.679198 6.297676 31 C 8.893682 9.271020 10.651389 8.982500 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645038 6.478223 41 H 5.619858 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339483 6.861281 8.568469 6.881836 4.849364 46 H 4.542870 5.128317 6.104216 4.615565 3.705922 47 H 8.284968 8.708899 10.371857 8.626554 6.868450 48 H 7.024478 7.442772 8.469448 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432159 4.094503 6.831745 4.141348 4.714050 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707786 1.467783 9.228710 9.083720 25 C 4.595906 4.086201 7.275287 5.192043 4.733799 26 C 9.103092 9.074957 2.508353 10.470053 10.447745 27 C 8.047282 7.457064 2.478026 9.345294 8.832446 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408468 9.852932 4.267242 11.726635 11.228115 31 C 11.747813 11.061671 5.696008 13.049152 12.424068 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603003 5.447137 5.719567 34 H 2.910732 4.164709 4.700107 4.191946 5.160252 35 H 4.557899 3.809599 4.073064 5.580079 4.970290 36 H 3.372662 2.980548 5.339609 4.158632 3.833329 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338939 4.593259 7.099258 3.973367 5.092390 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476811 4.611395 7.992610 5.951932 5.145314 45 H 9.243345 9.483325 2.740965 10.615399 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689687 8.684220 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848501 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229299 7.992554 0.000000 26 C 8.946705 3.031410 11.056985 1.403410 9.163926 27 C 7.966022 3.767663 9.666355 1.403456 7.754446 28 C 9.991053 4.412899 12.145605 2.424964 9.996023 29 C 9.120043 4.950960 10.888659 2.425607 8.716472 30 C 10.072148 5.213358 12.072665 2.799705 9.795321 31 C 11.306146 6.618452 13.332008 4.228497 10.879393 32 H 4.796138 4.234464 4.852519 5.688891 5.923529 33 H 3.248881 3.772379 6.102532 4.616801 3.889311 34 H 2.646589 4.486132 5.144082 5.965869 4.132300 35 H 6.302708 4.869320 5.724863 4.861530 6.450922 36 H 5.962123 5.803427 4.326554 6.374325 6.414026 37 H 6.875398 4.699025 5.950028 5.372817 7.496383 38 H 3.673157 5.579500 5.078937 5.530390 3.132636 39 H 4.561119 7.205006 3.375561 7.307943 4.113680 40 H 4.628861 8.526015 2.163880 9.961494 5.923760 41 H 5.526698 9.388179 2.146381 9.745329 5.212953 42 H 1.080777 6.913455 4.802097 8.234460 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478483 5.777512 8.573174 1.081169 45 H 9.129559 2.740622 11.320889 2.164255 9.571470 46 H 7.305515 4.027151 8.744229 2.147713 6.984391 47 H 10.875714 5.078810 13.146374 3.409895 10.940117 48 H 9.419715 5.892392 11.023349 3.410798 8.786279 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721011 4.889231 6.811798 6.127473 6.989193 34 H 7.010733 6.408468 8.228724 7.720494 8.544545 35 H 6.183978 4.658818 7.121702 5.839230 6.976736 36 H 7.659737 6.338587 8.713613 7.572280 8.678388 37 H 6.511576 5.577237 7.608506 6.821600 7.746678 38 H 6.870223 5.151952 7.714895 6.226472 7.437779 39 H 8.702327 6.877811 9.573000 7.942251 9.238214 40 H 11.146306 10.185173 12.371091 11.508811 12.540434 41 H 11.132324 9.362308 12.046869 10.424761 11.728067 42 H 9.267905 8.513046 10.394507 9.725275 10.605121 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747158 8.184615 10.470873 9.027853 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305283 0.000000 34 H 9.906940 2.580051 1.778741 0.000000 35 H 8.216293 3.061735 4.281752 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033102 2.562090 3.473269 3.482402 39 H 10.377903 4.302694 4.507414 4.623818 3.485581 40 H 13.889911 4.520846 6.126348 4.664961 6.461757 41 H 12.858352 5.800981 6.571343 6.164226 5.526218 42 H 11.887133 4.723773 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588809 5.251780 5.931969 44 H 11.133491 6.856813 4.778917 5.183879 7.047005 45 H 4.583456 6.843939 5.938115 7.036815 6.643054 46 H 4.598775 5.559548 4.387191 5.894392 3.816390 47 H 2.672886 8.958305 7.709246 9.076298 8.137524 48 H 2.673323 8.039371 6.611485 8.245457 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662399 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497943 5.229190 4.223848 43 H 6.849704 5.676357 6.556615 8.259971 9.370425 44 H 7.089798 8.242461 3.651739 4.471454 6.714681 45 H 7.968633 6.712013 7.407883 9.222117 11.204174 46 H 5.511463 4.978121 4.227670 5.849164 9.409801 47 H 9.698661 8.516814 8.751720 10.635866 13.286643 48 H 7.819840 7.242080 6.308658 7.905744 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274577 0.000000 45 H 11.589065 9.329987 2.284375 10.237037 0.000000 46 H 8.332398 7.915437 4.775618 7.386142 4.298246 47 H 13.104343 11.234554 4.719093 11.424068 2.460390 48 H 10.350178 10.114483 6.331455 8.976916 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214681299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671808535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3127 593. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001102 -0.000001761 -0.000001132 2 9 0.000000673 -0.000000958 0.000000903 3 9 -0.000000460 0.000000925 0.000002188 4 8 -0.000000470 0.000000653 0.000000573 5 7 0.000000367 -0.000000378 0.000002031 6 7 0.000000119 -0.000000278 -0.000001325 7 7 -0.000000009 0.000000407 0.000002372 8 7 0.000000428 -0.000000268 0.000003673 9 7 -0.000000652 0.000000820 -0.000002710 10 6 -0.000000010 0.000000099 0.000000292 11 6 0.000000011 -0.000000155 -0.000000538 12 6 0.000000347 -0.000000599 0.000001027 13 6 -0.000000182 0.000000265 0.000000944 14 6 -0.000000337 0.000000544 -0.000001125 15 6 0.000000436 -0.000000324 -0.000000912 16 6 0.000000106 -0.000000201 0.000000883 17 6 -0.000000642 0.000001012 0.000001252 18 6 0.000000275 -0.000000804 -0.000001576 19 6 0.000000170 -0.000000037 0.000001582 20 6 -0.000000720 0.000001280 0.000001611 21 6 0.000000349 -0.000000779 0.000002564 22 6 0.000000813 -0.000001208 -0.000001478 23 6 -0.000000631 0.000000689 0.000001715 24 6 0.000000244 -0.000000361 -0.000001739 25 6 -0.000000171 0.000000093 0.000002773 26 6 0.000000524 -0.000000770 -0.000002232 27 6 -0.000000302 0.000000404 -0.000001652 28 6 0.000000277 -0.000000439 -0.000002585 29 6 -0.000000425 0.000000705 -0.000001785 30 6 -0.000000238 0.000000262 -0.000002274 31 6 -0.000000533 0.000000568 -0.000002455 32 1 0.000000397 -0.000000611 -0.000000538 33 1 0.000000496 -0.000000691 0.000000736 34 1 0.000000809 -0.000001084 0.000000934 35 1 -0.000000659 0.000000904 -0.000001112 36 1 -0.000000525 0.000000775 -0.000000776 37 1 -0.000000260 0.000000315 -0.000001768 38 1 -0.000000480 0.000000672 0.000001070 39 1 -0.000000959 0.000001444 0.000001075 40 1 0.000000315 -0.000000447 0.000001572 41 1 -0.000001196 0.000001831 0.000001826 42 1 0.000000943 -0.000001205 0.000002529 43 1 0.000001181 -0.000001865 -0.000001813 44 1 -0.000000358 0.000000707 0.000003548 45 1 0.000000843 -0.000001314 -0.000002517 46 1 -0.000000547 0.000000701 -0.000001150 47 1 0.000000447 -0.000000797 -0.000002917 48 1 -0.000000906 0.000001257 -0.000001566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003673 RMS 0.000001210 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 0.000000047 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= -3.64D-11 DEPred=-1.94D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.26108157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 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0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.405827D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641742 2.626064 2 9 0 -3.561111 -1.002409 1.756593 3 9 0 -6.955647 -0.902761 -1.472383 4 8 0 -0.769952 0.268957 -1.209480 5 7 0 -2.130624 1.985609 0.760078 6 7 0 1.554264 -1.071636 0.258285 7 7 0 -1.849559 2.695021 -0.354463 8 7 0 -3.718495 3.485791 0.630277 9 7 0 8.607274 0.942432 -1.740279 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302042 12 6 0 -1.374066 0.792762 1.062293 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538959 -0.892613 15 6 0 0.487237 -1.411442 0.912905 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418631 -0.215431 -1.772594 18 6 0 2.653129 -0.967865 1.079330 19 6 0 -5.274815 -0.964055 0.165425 20 6 0 -4.753955 -0.374362 -2.131861 21 6 0 -3.251892 2.459100 1.323210 22 6 0 2.408396 -1.239979 2.402975 23 6 0 -5.662017 -0.746224 -1.150362 24 6 0 3.939745 -0.572673 0.493813 25 6 0 -2.830411 3.583200 -0.386446 26 6 0 5.137017 -0.648844 1.222030 27 6 0 3.977542 -0.103114 -0.828221 28 6 0 6.339012 -0.258792 0.653344 29 6 0 5.174334 0.288114 -1.408398 30 6 0 6.362765 0.213447 -0.667798 31 6 0 7.599860 0.615086 -1.259178 32 1 0 -1.534429 -2.011544 1.065250 33 1 0 -0.322357 1.061075 1.186861 34 1 0 -1.753686 0.384200 1.997451 35 1 0 -0.131599 -2.137456 -1.653285 36 1 0 -1.793619 -2.675183 -1.333741 37 1 0 -0.427010 -3.514968 -0.574572 38 1 0 -0.980847 1.219566 -1.284086 39 1 0 -2.686650 0.069176 -2.520298 40 1 0 -5.989029 -1.252771 0.927822 41 1 0 -5.091585 -0.214696 -3.150121 42 1 0 -3.676773 2.036296 2.222538 43 1 0 3.091388 -1.215985 3.240745 44 1 0 -2.896506 4.326362 -1.168922 45 1 0 5.135842 -1.027293 2.239287 46 1 0 3.051008 -0.047970 -1.389669 47 1 0 7.261723 -0.321956 1.221131 48 1 0 5.196972 0.653291 -2.430214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998504 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330739 8.685753 3.058349 4.814243 7 N 5.872956 4.588786 6.345543 2.789693 1.350728 8 N 7.093364 4.630043 5.844632 4.735676 2.188316 9 N 9.346145 12.809376 15.674215 9.416352 11.074405 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594283 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121675 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942034 4.299518 5.631094 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881786 3.502211 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042680 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076302 5.078464 6.592806 25 C 7.018089 5.114133 6.190370 3.988368 2.087228 26 C 4.704354 8.721709 12.391806 6.453439 7.744181 27 C 4.966230 8.020056 10.981302 4.777289 6.647943 28 C 6.078596 9.989123 13.478924 7.367904 8.762617 29 C 6.285158 9.380332 12.188467 5.947644 7.806804 30 C 6.760332 10.287823 13.389301 7.153471 8.793011 31 C 8.185127 11.673836 14.635987 8.377114 10.031851 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247182 3.882279 7.411394 2.563247 2.075267 34 H 3.287752 2.290739 6.384075 3.356400 2.058564 35 H 4.398904 4.967610 6.937206 2.528890 5.178811 36 H 4.822860 3.933493 5.459600 3.119503 5.120609 37 H 3.893306 4.644338 7.088921 3.852117 5.911001 38 H 5.147887 4.565158 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375714 42 H 5.775815 3.076396 5.748174 4.832374 2.128835 43 H 2.450048 6.819390 11.102009 6.076142 6.608579 44 H 7.960984 6.115239 6.626647 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960794 8.004196 46 H 4.891120 7.384446 10.043438 3.838313 5.967090 47 H 6.783149 10.857416 14.481919 8.412185 9.682644 48 H 7.108837 9.847574 12.289218 6.102629 8.102264 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692867 12.806747 0.000000 10 C 3.188374 2.945577 4.382086 10.300611 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368411 1.549739 13 C 4.629672 3.311497 4.123606 11.727965 1.531760 14 C 3.005463 5.364708 6.864310 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499271 4.148112 4.289133 12.852692 2.570415 17 C 5.439415 3.597751 4.422980 12.081559 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038998 4.737019 14.141385 3.860864 20 C 6.781785 4.584296 4.858227 13.431669 3.839633 21 C 6.057994 2.199269 1.323619 12.342004 3.506261 22 C 2.314644 6.420114 7.938145 7.768883 4.752057 23 C 7.359680 5.197159 4.985770 14.380967 4.327050 24 C 2.448461 6.701749 8.668241 5.391895 5.480413 25 C 6.427172 1.323615 1.353480 11.816393 4.038948 26 C 3.734123 7.904366 9.791091 4.832196 6.778501 27 C 2.826802 6.481443 8.616057 4.833160 5.522542 28 C 4.869354 8.763183 10.732003 3.509612 7.872061 29 C 4.210897 7.499270 9.667664 3.510463 6.815537 30 C 5.062682 8.584791 10.678250 2.592191 7.890981 31 C 6.457319 9.717826 11.828615 1.163398 9.206845 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988714 2.716211 4.209844 9.397900 2.164734 34 H 4.010822 3.298573 3.917844 11.028678 2.202754 35 H 2.762645 5.290667 7.049921 9.266131 2.817750 36 H 4.039088 5.459048 6.746859 11.019573 2.762498 37 H 3.254069 6.374641 7.829186 10.141280 3.496985 38 H 3.749039 1.948288 4.036741 9.602967 1.929582 39 H 5.196858 3.505229 4.760681 11.354459 2.707596 40 H 7.575114 5.862127 5.262873 14.999658 4.724600 41 H 7.517904 5.176185 5.465381 13.819745 4.711254 42 H 6.393847 3.227006 2.153619 12.953697 3.906302 43 H 3.358371 7.254959 8.677312 7.739144 5.765304 44 H 7.140353 2.102550 2.149266 12.004765 4.873282 45 H 4.093170 8.329404 10.067577 5.636275 7.080748 46 H 2.450283 5.710622 7.898975 5.654725 4.728224 47 H 5.836453 9.726258 11.636719 3.489861 8.858517 48 H 4.844865 7.624368 9.842520 3.491386 7.138930 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858883 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397271 22 C 3.912928 4.498498 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469058 6.135271 26 C 6.153295 6.670678 8.285591 6.582119 4.722030 27 C 5.198001 5.745985 6.965663 5.365449 4.114058 28 C 7.343014 7.795164 9.378953 7.654604 5.969862 29 C 6.559488 7.017159 8.230604 6.631977 5.499619 30 C 7.520443 7.949049 9.357854 7.679189 6.297675 31 C 8.893680 9.271038 10.651392 8.982489 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645037 6.478227 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966312 2.862692 3.708380 6.236787 5.562465 43 H 4.949855 5.359198 7.150850 5.830841 3.498378 44 H 6.419631 4.447749 4.797353 7.182831 6.978976 45 H 6.339491 6.861254 8.568462 6.881862 4.849370 46 H 4.542861 5.128375 6.104231 4.615520 3.705917 47 H 8.284971 8.708885 10.371851 8.626568 6.868453 48 H 7.024471 7.442822 8.469460 6.967822 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432147 4.094498 6.831752 4.141337 4.714044 22 C 6.644805 7.241500 1.373309 8.007153 8.521344 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707783 1.467784 9.228713 9.083717 25 C 4.595896 4.086197 7.275294 5.192032 4.733793 26 C 9.103091 9.074950 2.508354 10.470053 10.447739 27 C 8.047292 7.457065 2.478027 9.345301 8.832445 28 C 10.288507 10.054783 3.777564 11.645447 11.437860 29 C 9.363070 8.615407 3.758024 10.640938 9.976633 30 C 10.408473 9.852929 4.267242 11.726638 11.228111 31 C 11.747818 11.061668 5.696008 13.049155 12.424063 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603009 5.447138 5.719567 34 H 2.910736 4.164713 4.700111 4.191951 5.160257 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372658 2.980543 5.339607 4.158627 3.833323 37 H 4.559700 4.612158 4.325549 5.527745 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404110 1.084593 42 H 3.338927 4.593255 7.099265 3.973355 5.092385 43 H 7.563117 8.277380 2.219313 8.917085 9.545818 44 H 5.476801 4.611390 7.992617 5.951920 5.145307 45 H 9.243341 9.483317 2.740966 10.615398 10.832421 46 H 7.267114 6.483124 2.664670 8.519205 7.846963 47 H 11.230663 11.092506 4.655797 12.597285 12.474848 48 H 9.689700 8.684224 4.627762 10.909237 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848516 2.536775 9.743063 0.000000 25 C 2.089060 7.647812 5.229289 7.992569 0.000000 26 C 8.946695 3.031409 11.056982 1.403410 9.163913 27 C 7.966073 3.767666 9.666357 1.403456 7.754502 28 C 9.991051 4.412899 12.145602 2.424965 9.996019 29 C 9.120096 4.950963 10.888661 2.425607 8.716531 30 C 10.072175 5.213361 12.072664 2.799706 9.795350 31 C 11.306177 6.618454 13.332006 4.228498 10.879426 32 H 4.796132 4.234465 4.852521 5.688891 5.923526 33 H 3.248883 3.772373 6.102533 4.616813 3.889312 34 H 2.646589 4.486127 5.144087 5.965878 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450920 36 H 5.962114 5.803429 4.326548 6.374321 6.414021 37 H 6.875392 4.699030 5.950024 5.372810 7.496380 38 H 3.673157 5.579493 5.078934 5.530395 3.132637 39 H 4.561117 7.204999 3.375561 7.307938 4.113679 40 H 4.628849 8.526019 2.163879 9.961499 5.923748 41 H 5.526694 9.388174 2.146381 9.745324 5.212948 42 H 1.080777 6.913452 4.802089 8.234474 3.148975 43 H 7.577625 1.081162 9.804315 2.946047 8.441350 44 H 3.134277 8.478478 5.777502 8.573189 1.081169 45 H 9.129524 2.740618 11.320887 2.164256 9.571431 46 H 7.305591 4.027155 8.744234 2.147713 6.984478 47 H 10.875698 5.078809 13.146370 3.409895 10.940097 48 H 9.419790 5.892397 11.023353 3.410798 8.786366 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.720999 4.889276 6.811794 6.127516 6.989212 34 H 7.010724 6.408500 8.228720 7.720525 8.544559 35 H 6.183989 4.658789 7.121708 5.839203 6.976726 36 H 7.659747 6.338564 8.713618 7.572257 8.678379 37 H 6.511592 5.577200 7.608515 6.821565 7.746664 38 H 6.870213 5.151981 7.714889 6.226500 7.437790 39 H 8.702318 6.877810 9.572991 7.942250 9.238208 40 H 11.146308 10.185182 12.371093 11.508819 12.540439 41 H 11.132318 9.362304 12.046861 10.424755 11.728059 42 H 9.267896 8.513093 10.394506 9.725324 10.605147 43 H 2.929412 4.310480 4.261211 5.311826 5.293571 44 H 9.747144 8.184673 10.470868 9.027915 10.144027 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303225 3.305283 0.000000 34 H 9.906956 2.580051 1.778741 0.000000 35 H 8.216281 3.061735 4.281754 4.724171 0.000000 36 H 9.953335 2.502549 4.741062 4.523081 1.775829 37 H 9.052992 2.485091 4.904463 4.855809 1.774381 38 H 8.602008 4.033101 2.562090 3.473270 3.482402 39 H 10.377897 4.302694 4.507413 4.623822 3.485574 40 H 13.889916 4.520850 6.126349 4.664967 6.461754 41 H 12.858343 5.800981 6.571342 6.164232 5.526209 42 H 11.887163 4.723766 3.643596 2.545260 6.708984 43 H 6.627854 5.173382 4.588801 5.251773 5.931972 44 H 11.133526 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843948 5.938082 7.036788 6.643080 46 H 4.598775 5.559540 4.387263 5.894441 3.816338 47 H 2.672886 8.958309 7.709229 9.076284 8.137538 48 H 2.673323 8.039364 6.611543 8.245500 6.065110 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973870 6.189570 6.007236 4.954067 0.000000 41 H 4.497757 6.267656 4.736810 2.502193 4.302630 42 H 6.196081 7.014365 4.497942 5.229188 4.223835 43 H 6.849706 5.676362 6.556607 8.259963 9.370430 44 H 7.089793 8.242458 3.651739 4.471453 6.714668 45 H 7.968657 6.712052 7.407861 9.222108 11.204175 46 H 5.511423 4.978058 4.227723 5.849168 9.409813 47 H 9.698674 8.516835 8.751706 10.635855 13.286643 48 H 7.819805 7.242027 6.308701 7.905745 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431050 7.577736 0.000000 44 H 5.418924 4.165960 9.274570 0.000000 45 H 11.589059 9.329954 2.284362 10.236997 0.000000 46 H 8.332396 7.915506 4.775627 7.386233 4.298247 47 H 13.104334 11.234539 4.719091 11.424046 2.460389 48 H 10.350173 10.114552 6.331465 8.977008 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214075211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671202202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.11D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2415 772. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2810 2469. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000875 -0.000001283 -0.000001232 2 9 0.000000651 -0.000000942 0.000000730 3 9 -0.000000641 0.000000906 0.000002136 4 8 -0.000000425 0.000000707 0.000000372 5 7 0.000000323 -0.000000447 0.000001853 6 7 0.000000112 -0.000000093 -0.000001043 7 7 -0.000000162 0.000000046 0.000002141 8 7 0.000000180 -0.000000326 0.000003139 9 7 -0.000000600 0.000000861 -0.000002723 10 6 -0.000000037 0.000000042 0.000000626 11 6 0.000000179 -0.000000163 -0.000000527 12 6 0.000000478 -0.000000569 0.000000958 13 6 -0.000000165 0.000000311 0.000000899 14 6 -0.000000391 0.000000450 -0.000001082 15 6 0.000000252 -0.000000723 -0.000000949 16 6 0.000000230 -0.000000248 0.000001263 17 6 -0.000000705 0.000001051 0.000001141 18 6 0.000000522 -0.000000537 -0.000001467 19 6 -0.000000030 -0.000000023 0.000001410 20 6 -0.000000879 0.000001227 0.000001631 21 6 0.000000729 -0.000000664 0.000002714 22 6 0.000000985 -0.000001554 -0.000001704 23 6 -0.000000272 0.000000742 0.000001769 24 6 0.000000127 -0.000000347 -0.000001841 25 6 -0.000000003 0.000000366 0.000003406 26 6 0.000000408 -0.000000789 -0.000002335 27 6 -0.000000317 0.000000388 -0.000001449 28 6 0.000000246 -0.000000508 -0.000002470 29 6 -0.000000604 0.000000697 -0.000001763 30 6 -0.000000236 0.000000275 -0.000002272 31 6 -0.000000424 0.000000580 -0.000002547 32 1 0.000000369 -0.000000576 -0.000000514 33 1 0.000000458 -0.000000666 0.000000751 34 1 0.000000746 -0.000001144 0.000000887 35 1 -0.000000638 0.000000928 -0.000001136 36 1 -0.000000548 0.000000749 -0.000000814 37 1 -0.000000259 0.000000314 -0.000001799 38 1 -0.000000432 0.000000754 0.000001106 39 1 -0.000000932 0.000001436 0.000001092 40 1 0.000000366 -0.000000449 0.000001612 41 1 -0.000001182 0.000001828 0.000001852 42 1 0.000000824 -0.000001214 0.000002609 43 1 0.000001257 -0.000001892 -0.000001852 44 1 -0.000000379 0.000000659 0.000003566 45 1 0.000000841 -0.000001378 -0.000002487 46 1 -0.000000489 0.000000739 -0.000001158 47 1 0.000000487 -0.000000816 -0.000002910 48 1 -0.000000899 0.000001293 -0.000001589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001211 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 0.000000044 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= 9.09D-12 DEPred=-1.41D-11 R=-6.47D-01 Trust test=-6.47D-01 RLast= 9.39D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-3.72669575D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 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 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.378671D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561106 -1.002403 1.756600 3 9 0 -6.955655 -0.902762 -1.472363 4 8 0 -0.769954 0.268940 -1.209492 5 7 0 -2.130613 1.985610 0.760056 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695011 -0.354492 8 7 0 -3.718472 3.485805 0.630252 9 7 0 8.607266 0.942466 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302045 12 6 0 -1.374060 0.792763 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892603 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967869 1.079331 19 6 0 -5.274815 -0.964052 0.165439 20 6 0 -4.753964 -0.374373 -2.131853 21 6 0 -3.251874 2.459116 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662023 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583200 -0.386476 26 6 0 5.137021 -0.648893 1.222016 27 6 0 3.977530 -0.103057 -0.828198 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174321 0.288180 -1.408371 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615112 -1.259165 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322350 1.061072 1.186845 34 1 0 -1.753682 0.384209 1.997440 35 1 0 -0.131603 -2.137477 -1.653277 36 1 0 -1.793624 -2.675198 -1.333730 37 1 0 -0.427016 -3.514981 -0.574555 38 1 0 -0.980843 1.219549 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989027 -1.252762 0.927840 41 1 0 -5.091598 -0.214712 -3.150113 42 1 0 -3.676755 2.036322 2.222524 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896484 4.326357 -1.168957 45 1 0 5.135851 -1.027390 2.239255 46 1 0 3.050990 -0.047875 -1.389633 47 1 0 7.261732 -0.322036 1.221106 48 1 0 5.196952 0.653402 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872964 4.588792 6.345545 2.789690 1.350728 8 N 7.093372 4.630058 5.844644 4.735677 2.188316 9 N 9.346143 12.809365 15.674218 9.416348 11.074376 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231272 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251125 9.942035 4.299522 5.631087 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881793 3.502225 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076303 5.078465 6.592792 25 C 7.018097 5.114144 6.190380 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453449 7.744193 27 C 4.966228 8.020039 10.981302 4.777276 6.647894 28 C 6.078595 9.989118 13.478927 7.367911 8.762621 29 C 6.285156 9.380315 12.188467 5.947632 7.806754 30 C 6.760330 10.287812 13.389303 7.153469 8.792987 31 C 8.185126 11.673825 14.635990 8.377111 10.031824 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247191 3.882278 7.411393 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058564 35 H 4.398901 4.967610 6.937214 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119500 5.120609 37 H 3.893299 4.644335 7.088926 3.852117 5.911001 38 H 5.147894 4.565161 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775822 3.076412 5.748181 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960992 6.115250 6.626659 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960809 8.004230 46 H 4.891118 7.384424 10.043436 3.838286 5.967013 47 H 6.783149 10.857415 14.481923 8.412196 9.682662 48 H 7.108835 9.847554 12.289218 6.102609 8.102194 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692835 12.806706 0.000000 10 C 3.188369 2.945576 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824272 10.023413 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549738 13 C 4.629670 3.311498 4.123614 11.727962 1.531760 14 C 3.005467 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148116 4.289146 12.852686 2.570415 17 C 5.439416 3.597749 4.422985 12.081562 2.544528 18 C 1.375640 5.978847 7.786793 6.859393 4.379810 19 C 6.830554 5.039001 4.737033 14.141382 3.860864 20 C 6.781787 4.584295 4.858234 13.431674 3.839634 21 C 6.057983 2.199269 1.323620 12.341968 3.506265 22 C 2.314644 6.420121 7.938149 7.768881 4.752061 23 C 7.359680 5.197160 4.985781 14.380969 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816354 4.038950 26 C 3.734120 7.904379 9.791102 4.832196 6.778506 27 C 2.826806 6.481390 8.616000 4.833160 5.522527 28 C 4.869352 8.763188 10.732004 3.509613 7.872063 29 C 4.210901 7.499215 9.667603 3.510464 6.815523 30 C 5.062683 8.584766 10.678218 2.592191 7.890976 31 C 6.457319 9.717798 11.828578 1.163398 9.206839 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988700 2.716212 4.209842 9.397876 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762650 5.290664 7.049925 9.266144 2.817750 36 H 4.039092 5.459046 6.746868 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141299 3.496985 38 H 3.749033 1.948284 4.036741 9.602952 1.929583 39 H 5.196861 3.505224 4.760683 11.354465 2.707596 40 H 7.575110 5.862131 5.262889 14.999652 4.724600 41 H 7.517908 5.176183 5.465387 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953663 3.906307 43 H 3.358371 7.254968 8.677317 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004723 4.873284 45 H 4.093163 8.329441 10.067614 5.636277 7.080758 46 H 2.450291 5.710536 7.898889 5.654725 4.728200 47 H 5.836450 9.726279 11.636737 3.489862 8.858524 48 H 4.844870 7.624289 9.842433 3.491386 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153292 6.670687 8.285595 6.582109 4.722027 27 C 5.198005 5.745948 6.965654 5.365475 4.114060 28 C 7.343011 7.795167 9.378955 7.654599 5.969860 29 C 6.559492 7.017123 8.230596 6.632001 5.499621 30 C 7.520444 7.949031 9.357851 7.679198 6.297676 31 C 8.893682 9.271019 10.651389 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619858 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708387 6.236794 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339483 6.861281 8.568468 6.881836 4.849364 46 H 4.542870 5.128315 6.104216 4.615565 3.705922 47 H 8.284967 8.708898 10.371857 8.626555 6.868450 48 H 7.024478 7.442771 8.469447 6.967859 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432158 4.094502 6.831744 4.141347 4.714049 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083721 25 C 4.595906 4.086201 7.275286 5.192043 4.733799 26 C 9.103091 9.074957 2.508353 10.470053 10.447745 27 C 8.047281 7.457064 2.478026 9.345294 8.832446 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408467 9.852932 4.267242 11.726634 11.228115 31 C 11.747812 11.061671 5.696008 13.049151 12.424068 32 H 2.755000 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719568 34 H 2.910732 4.164709 4.700106 4.191946 5.160252 35 H 4.557899 3.809599 4.073064 5.580080 4.970291 36 H 3.372662 2.980548 5.339609 4.158633 3.833329 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982592 2.870656 4.855549 5.030654 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338939 4.593259 7.099257 3.973366 5.092389 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476811 4.611395 7.992609 5.951932 5.145314 45 H 9.243344 9.483325 2.740965 10.615399 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689686 8.684220 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848500 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229299 7.992553 0.000000 26 C 8.946704 3.031410 11.056985 1.403410 9.163925 27 C 7.966021 3.767662 9.666355 1.403456 7.754444 28 C 9.991052 4.412899 12.145605 2.424964 9.996022 29 C 9.120042 4.950960 10.888659 2.425607 8.716470 30 C 10.072146 5.213358 12.072665 2.799705 9.795319 31 C 11.306144 6.618451 13.332008 4.228497 10.879391 32 H 4.796138 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486132 5.144082 5.965868 4.132300 35 H 6.302708 4.869319 5.724863 4.861530 6.450922 36 H 5.962123 5.803428 4.326554 6.374325 6.414026 37 H 6.875398 4.699026 5.950028 5.372818 7.496383 38 H 3.673157 5.579500 5.078937 5.530390 3.132636 39 H 4.561118 7.205006 3.375561 7.307944 4.113680 40 H 4.628861 8.526014 2.163880 9.961494 5.923760 41 H 5.526697 9.388179 2.146381 9.745330 5.212953 42 H 1.080777 6.913455 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478483 5.777512 8.573173 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571469 46 H 7.305513 4.027151 8.744229 2.147713 6.984389 47 H 10.875713 5.078810 13.146374 3.409895 10.940116 48 H 9.419713 5.892392 11.023349 3.410798 8.786277 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721010 4.889229 6.811797 6.127471 6.989191 34 H 7.010732 6.408467 8.228723 7.720492 8.544543 35 H 6.183978 4.658818 7.121703 5.839230 6.976736 36 H 7.659737 6.338587 8.713613 7.572280 8.678389 37 H 6.511576 5.577238 7.608507 6.821602 7.746679 38 H 6.870223 5.151951 7.714895 6.226471 7.437778 39 H 8.702327 6.877811 9.573000 7.942252 9.238214 40 H 11.146306 10.185173 12.371090 11.508810 12.540434 41 H 11.132325 9.362309 12.046869 10.424761 11.728067 42 H 9.267904 8.513045 10.394506 9.725274 10.605120 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747157 8.184613 10.470872 9.027851 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305283 0.000000 34 H 9.906938 2.580051 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033101 2.562090 3.473268 3.482402 39 H 10.377903 4.302693 4.507414 4.623818 3.485582 40 H 13.889911 4.520846 6.126348 4.664962 6.461757 41 H 12.858352 5.800980 6.571343 6.164226 5.526219 42 H 11.887132 4.723773 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588809 5.251779 5.931969 44 H 11.133489 6.856812 4.778917 5.183879 7.047005 45 H 4.583456 6.843939 5.938115 7.036814 6.643054 46 H 4.598775 5.559548 4.387189 5.894391 3.816391 47 H 2.672886 8.958305 7.709245 9.076297 8.137524 48 H 2.673323 8.039371 6.611483 8.245455 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973875 6.189571 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497942 5.229189 4.223848 43 H 6.849704 5.676357 6.556615 8.259971 9.370425 44 H 7.089797 8.242461 3.651738 4.471454 6.714682 45 H 7.968633 6.712013 7.407883 9.222118 11.204174 46 H 5.511464 4.978122 4.227669 5.849165 9.409801 47 H 9.698661 8.516815 8.751720 10.635866 13.286642 48 H 7.819841 7.242081 6.308657 7.905744 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274576 0.000000 45 H 11.589065 9.329986 2.284375 10.237037 0.000000 46 H 8.332398 7.915435 4.775618 7.386140 4.298246 47 H 13.104344 11.234553 4.719093 11.424067 2.460390 48 H 10.350178 10.114481 6.331455 8.976913 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215039008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672166232 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.89D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2250 2097. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3398 3138. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001089 -0.000001715 -0.000001165 2 9 0.000000672 -0.000000955 0.000000897 3 9 -0.000000483 0.000000923 0.000002180 4 8 -0.000000475 0.000000639 0.000000565 5 7 0.000000336 -0.000000369 0.000002050 6 7 0.000000055 -0.000000274 -0.000001292 7 7 -0.000000009 0.000000371 0.000002351 8 7 0.000000422 -0.000000301 0.000003652 9 7 -0.000000664 0.000000816 -0.000002703 10 6 -0.000000025 0.000000081 0.000000321 11 6 0.000000036 -0.000000177 -0.000000527 12 6 0.000000370 -0.000000610 0.000001028 13 6 -0.000000184 0.000000270 0.000000928 14 6 -0.000000341 0.000000548 -0.000001109 15 6 0.000000386 -0.000000354 -0.000000942 16 6 0.000000129 -0.000000194 0.000000878 17 6 -0.000000616 0.000001013 0.000001275 18 6 0.000000327 -0.000000781 -0.000001568 19 6 0.000000151 -0.000000036 0.000001564 20 6 -0.000000729 0.000001280 0.000001607 21 6 0.000000371 -0.000000760 0.000002560 22 6 0.000000821 -0.000001244 -0.000001465 23 6 -0.000000604 0.000000685 0.000001744 24 6 0.000000249 -0.000000347 -0.000001752 25 6 -0.000000168 0.000000125 0.000002820 26 6 0.000000519 -0.000000766 -0.000002244 27 6 -0.000000290 0.000000397 -0.000001630 28 6 0.000000268 -0.000000442 -0.000002582 29 6 -0.000000441 0.000000705 -0.000001786 30 6 -0.000000240 0.000000261 -0.000002269 31 6 -0.000000506 0.000000577 -0.000002471 32 1 0.000000407 -0.000000604 -0.000000536 33 1 0.000000492 -0.000000687 0.000000738 34 1 0.000000804 -0.000001076 0.000000924 35 1 -0.000000658 0.000000904 -0.000001118 36 1 -0.000000522 0.000000774 -0.000000779 37 1 -0.000000260 0.000000316 -0.000001776 38 1 -0.000000482 0.000000693 0.000001055 39 1 -0.000000959 0.000001446 0.000001076 40 1 0.000000321 -0.000000447 0.000001576 41 1 -0.000001195 0.000001832 0.000001821 42 1 0.000000944 -0.000001203 0.000002521 43 1 0.000001191 -0.000001869 -0.000001807 44 1 -0.000000361 0.000000711 0.000003545 45 1 0.000000850 -0.000001320 -0.000002514 46 1 -0.000000546 0.000000705 -0.000001160 47 1 0.000000452 -0.000000800 -0.000002912 48 1 -0.000000905 0.000001258 -0.000001569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003652 RMS 0.000001210 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 0.000000043 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= -5.91D-12 DEPred=-1.38D-11 R= 4.29D-01 Trust test= 4.29D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.38836043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002913 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 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-3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000029 0.000004 NO Predicted change in Energy=-1.168755D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641742 2.626065 2 9 0 -3.561111 -1.002409 1.756594 3 9 0 -6.955647 -0.902761 -1.472382 4 8 0 -0.769952 0.268956 -1.209480 5 7 0 -2.130623 1.985609 0.760077 6 7 0 1.554263 -1.071635 0.258285 7 7 0 -1.849558 2.695020 -0.354465 8 7 0 -3.718494 3.485791 0.630275 9 7 0 8.607273 0.942433 -1.740278 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792762 1.062292 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538959 -0.892612 15 6 0 0.487237 -1.411442 0.912905 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418631 -0.215432 -1.772594 18 6 0 2.653129 -0.967865 1.079330 19 6 0 -5.274815 -0.964055 0.165426 20 6 0 -4.753955 -0.374363 -2.131861 21 6 0 -3.251892 2.459101 1.323208 22 6 0 2.408397 -1.239979 2.402975 23 6 0 -5.662017 -0.746224 -1.150361 24 6 0 3.939745 -0.572673 0.493813 25 6 0 -2.830410 3.583200 -0.386449 26 6 0 5.137018 -0.648849 1.222028 27 6 0 3.977541 -0.103109 -0.828219 28 6 0 6.339013 -0.258797 0.653342 29 6 0 5.174333 0.288119 -1.408395 30 6 0 6.362765 0.213448 -0.667798 31 6 0 7.599860 0.615088 -1.259178 32 1 0 -1.534429 -2.011544 1.065251 33 1 0 -0.322357 1.061075 1.186860 34 1 0 -1.753686 0.384201 1.997451 35 1 0 -0.131599 -2.137457 -1.653284 36 1 0 -1.793619 -2.675184 -1.333739 37 1 0 -0.427010 -3.514968 -0.574570 38 1 0 -0.980846 1.219565 -1.284087 39 1 0 -2.686651 0.069175 -2.520299 40 1 0 -5.989029 -1.252771 0.927823 41 1 0 -5.091586 -0.214698 -3.150121 42 1 0 -3.676773 2.036297 2.222537 43 1 0 3.091389 -1.215984 3.240745 44 1 0 -2.896505 4.326362 -1.168924 45 1 0 5.135843 -1.027302 2.239284 46 1 0 3.051006 -0.047961 -1.389665 47 1 0 7.261724 -0.321964 1.221128 48 1 0 5.196970 0.653301 -2.430210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549451 4.266677 6.301180 0.000000 5 N 4.998505 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330739 8.685753 3.058349 4.814242 7 N 5.872956 4.588787 6.345543 2.789693 1.350728 8 N 7.093365 4.630044 5.844632 4.735676 2.188316 9 N 9.346145 12.809376 15.674215 9.416352 11.074404 10 C 3.816987 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594284 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121674 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618673 3.615665 2.750859 3.594157 18 C 2.537153 6.251132 9.942034 4.299519 5.631094 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881787 3.502212 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042680 5.805707 23 C 7.502193 3.595806 1.342267 4.996637 4.856277 24 C 3.976362 7.618539 11.076302 5.078464 6.592805 25 C 7.018090 5.114133 6.190370 3.988368 2.087228 26 C 4.704354 8.721709 12.391806 6.453440 7.744183 27 C 4.966230 8.020055 10.981302 4.777288 6.647939 28 C 6.078596 9.989123 13.478924 7.367905 8.762619 29 C 6.285158 9.380331 12.188466 5.947643 7.806800 30 C 6.760332 10.287823 13.389301 7.153471 8.793010 31 C 8.185127 11.673836 14.635987 8.377114 10.031850 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563248 2.075267 34 H 3.287752 2.290739 6.384075 3.356400 2.058564 35 H 4.398904 4.967610 6.937206 2.528890 5.178811 36 H 4.822860 3.933493 5.459601 3.119503 5.120609 37 H 3.893306 4.644338 7.088921 3.852117 5.911001 38 H 5.147887 4.565158 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375713 42 H 5.775816 3.076396 5.748174 4.832374 2.128835 43 H 2.450048 6.819390 11.102009 6.076142 6.608580 44 H 7.960985 6.115240 6.626647 4.581093 3.128377 45 H 4.437414 8.710374 12.648957 6.960796 8.004200 46 H 4.891120 7.384444 10.043438 3.838311 5.967084 47 H 6.783149 10.857417 14.481919 8.412186 9.682647 48 H 7.108837 9.847573 12.289218 6.102628 8.102259 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692865 12.806746 0.000000 10 C 3.188373 2.945578 4.382086 10.300611 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563358 2.419066 3.596580 10.368411 1.549739 13 C 4.629672 3.311498 4.123606 11.727965 1.531760 14 C 3.005463 5.364708 6.864310 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148113 4.289133 12.852692 2.570415 17 C 5.439415 3.597751 4.422979 12.081559 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038998 4.737019 14.141385 3.860864 20 C 6.781785 4.584296 4.858226 13.431669 3.839633 21 C 6.057994 2.199269 1.323619 12.342003 3.506261 22 C 2.314644 6.420115 7.938146 7.768883 4.752057 23 C 7.359680 5.197159 4.985770 14.380967 4.327050 24 C 2.448461 6.701748 8.668240 5.391895 5.480413 25 C 6.427172 1.323615 1.353480 11.816392 4.038948 26 C 3.734123 7.904368 9.791094 4.832196 6.778502 27 C 2.826802 6.481439 8.616053 4.833160 5.522541 28 C 4.869354 8.763185 10.732004 3.509612 7.872062 29 C 4.210898 7.499266 9.667660 3.510463 6.815536 30 C 5.062682 8.584790 10.678249 2.592191 7.890981 31 C 6.457319 9.717825 11.828614 1.163398 9.206845 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988714 2.716211 4.209844 9.397899 2.164734 34 H 4.010821 3.298573 3.917844 11.028678 2.202754 35 H 2.762645 5.290667 7.049921 9.266132 2.817750 36 H 4.039088 5.459048 6.746860 11.019573 2.762498 37 H 3.254069 6.374641 7.829186 10.141281 3.496985 38 H 3.749039 1.948288 4.036741 9.602966 1.929582 39 H 5.196857 3.505228 4.760681 11.354459 2.707596 40 H 7.575114 5.862127 5.262874 14.999658 4.724600 41 H 7.517904 5.176185 5.465381 13.819745 4.711254 42 H 6.393846 3.227006 2.153619 12.953696 3.906302 43 H 3.358371 7.254960 8.677313 7.739144 5.765304 44 H 7.140353 2.102550 2.149266 12.004763 4.873282 45 H 4.093169 8.329408 10.067582 5.636275 7.080750 46 H 2.450283 5.710615 7.898968 5.654725 4.728222 47 H 5.836453 9.726261 11.636722 3.489861 8.858518 48 H 4.844866 7.624362 9.842513 3.491386 7.138928 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395270 5.858883 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469058 6.135271 26 C 6.153295 6.670680 8.285592 6.582118 4.722030 27 C 5.198001 5.745983 6.965662 5.365451 4.114058 28 C 7.343013 7.795165 9.378953 7.654603 5.969862 29 C 6.559488 7.017157 8.230603 6.631979 5.499620 30 C 7.520443 7.949048 9.357854 7.679189 6.297676 31 C 8.893680 9.271037 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645037 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708380 6.236787 5.562465 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797353 7.182832 6.978976 45 H 6.339490 6.861258 8.568463 6.881859 4.849369 46 H 4.542862 5.128370 6.104229 4.615524 3.705917 47 H 8.284971 8.708887 10.371852 8.626566 6.868453 48 H 7.024472 7.442818 8.469458 6.967825 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831752 4.141337 4.714044 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707783 1.467784 9.228713 9.083717 25 C 4.595896 4.086197 7.275294 5.192033 4.733793 26 C 9.103092 9.074951 2.508354 10.470053 10.447739 27 C 8.047292 7.457065 2.478027 9.345301 8.832445 28 C 10.288508 10.054783 3.777564 11.645447 11.437861 29 C 9.363070 8.615407 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726638 11.228111 31 C 11.747818 11.061668 5.696008 13.049154 12.424063 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603009 5.447138 5.719567 34 H 2.910736 4.164713 4.700111 4.191951 5.160257 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372658 2.980543 5.339607 4.158627 3.833323 37 H 4.559700 4.612158 4.325549 5.527745 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338927 4.593254 7.099265 3.973355 5.092384 43 H 7.563118 8.277380 2.219313 8.917086 9.545818 44 H 5.476802 4.611391 7.992616 5.951921 5.145307 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267112 6.483123 2.664670 8.519204 7.846962 47 H 11.230663 11.092507 4.655797 12.597285 12.474848 48 H 9.689699 8.684223 4.627762 10.909237 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848516 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992568 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163915 27 C 7.966069 3.767666 9.666357 1.403456 7.754498 28 C 9.991053 4.412899 12.145602 2.424965 9.996020 29 C 9.120092 4.950963 10.888661 2.425607 8.716527 30 C 10.072174 5.213360 12.072664 2.799705 9.795348 31 C 11.306176 6.618453 13.332006 4.228498 10.879425 32 H 4.796132 4.234465 4.852521 5.688891 5.923526 33 H 3.248883 3.772374 6.102532 4.616813 3.889311 34 H 2.646589 4.486128 5.144087 5.965878 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450920 36 H 5.962115 5.803429 4.326548 6.374321 6.414021 37 H 6.875393 4.699030 5.950024 5.372810 7.496380 38 H 3.673157 5.579494 5.078934 5.530395 3.132637 39 H 4.561117 7.204999 3.375561 7.307938 4.113679 40 H 4.628849 8.526019 2.163879 9.961499 5.923748 41 H 5.526694 9.388174 2.146381 9.745324 5.212948 42 H 1.080777 6.913453 4.802089 8.234474 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441351 44 H 3.134277 8.478478 5.777502 8.573188 1.081169 45 H 9.129529 2.740618 11.320887 2.164256 9.571436 46 H 7.305585 4.027155 8.744233 2.147713 6.984471 47 H 10.875701 5.078809 13.146370 3.409895 10.940100 48 H 9.419784 5.892397 11.023352 3.410798 8.786359 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076688 7.510983 8.385685 33 H 5.721001 4.889273 6.811795 6.127513 6.989212 34 H 7.010726 6.408498 8.228721 7.720523 8.544559 35 H 6.183987 4.658792 7.121707 5.839205 6.976726 36 H 7.659746 6.338565 8.713617 7.572259 8.678380 37 H 6.511590 5.577203 7.608514 6.821567 7.746665 38 H 6.870214 5.151979 7.714890 6.226498 7.437789 39 H 8.702319 6.877809 9.572991 7.942250 9.238208 40 H 11.146309 10.185182 12.371093 11.508819 12.540439 41 H 11.132318 9.362304 12.046861 10.424755 11.728059 42 H 9.267898 8.513090 10.394508 9.725321 10.605146 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747146 8.184668 10.470870 9.027910 10.144026 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303224 3.305283 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523081 1.775829 37 H 9.052993 2.485091 4.904463 4.855809 1.774381 38 H 8.602008 4.033102 2.562090 3.473270 3.482402 39 H 10.377897 4.302694 4.507413 4.623821 3.485574 40 H 13.889916 4.520850 6.126349 4.664966 6.461754 41 H 12.858344 5.800981 6.571342 6.164231 5.526209 42 H 11.887162 4.723766 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588802 5.251774 5.931971 44 H 11.133525 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843947 5.938086 7.036792 6.643077 46 H 4.598775 5.559541 4.387257 5.894437 3.816342 47 H 2.672886 8.958308 7.709232 9.076286 8.137536 48 H 2.673323 8.039365 6.611539 8.245497 6.065113 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662394 2.400288 0.000000 40 H 4.973870 6.189570 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196081 7.014365 4.497942 5.229187 4.223835 43 H 6.849706 5.676362 6.556608 8.259963 9.370430 44 H 7.089793 8.242459 3.651739 4.471453 6.714669 45 H 7.968655 6.712048 7.407863 9.222109 11.204175 46 H 5.511427 4.978063 4.227719 5.849167 9.409812 47 H 9.698672 8.516832 8.751708 10.635856 13.286643 48 H 7.819808 7.242032 6.308698 7.905744 11.833684 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431050 7.577737 0.000000 44 H 5.418924 4.165960 9.274570 0.000000 45 H 11.589060 9.329958 2.284364 10.237002 0.000000 46 H 8.332395 7.915501 4.775626 7.386225 4.298247 47 H 13.104335 11.234542 4.719091 11.424049 2.460389 48 H 10.350172 10.114546 6.331464 8.977001 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214082188 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671209180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2419 763. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000886 -0.000001306 -0.000001204 2 9 0.000000655 -0.000000944 0.000000731 3 9 -0.000000632 0.000000906 0.000002138 4 8 -0.000000410 0.000000717 0.000000385 5 7 0.000000337 -0.000000456 0.000001848 6 7 0.000000133 -0.000000096 -0.000001059 7 7 -0.000000161 0.000000067 0.000002145 8 7 0.000000187 -0.000000319 0.000003150 9 7 -0.000000609 0.000000858 -0.000002719 10 6 -0.000000038 0.000000056 0.000000603 11 6 0.000000163 -0.000000155 -0.000000540 12 6 0.000000473 -0.000000574 0.000000959 13 6 -0.000000167 0.000000309 0.000000917 14 6 -0.000000388 0.000000450 -0.000001087 15 6 0.000000294 -0.000000703 -0.000000949 16 6 0.000000221 -0.000000249 0.000001260 17 6 -0.000000716 0.000001048 0.000001128 18 6 0.000000478 -0.000000550 -0.000001479 19 6 -0.000000020 -0.000000025 0.000001419 20 6 -0.000000874 0.000001228 0.000001630 21 6 0.000000711 -0.000000664 0.000002720 22 6 0.000000979 -0.000001542 -0.000001700 23 6 -0.000000287 0.000000744 0.000001758 24 6 0.000000128 -0.000000355 -0.000001827 25 6 -0.000000006 0.000000354 0.000003383 26 6 0.000000419 -0.000000787 -0.000002327 27 6 -0.000000319 0.000000392 -0.000001467 28 6 0.000000244 -0.000000504 -0.000002478 29 6 -0.000000588 0.000000697 -0.000001764 30 6 -0.000000239 0.000000274 -0.000002270 31 6 -0.000000421 0.000000582 -0.000002548 32 1 0.000000362 -0.000000578 -0.000000510 33 1 0.000000462 -0.000000666 0.000000749 34 1 0.000000748 -0.000001146 0.000000892 35 1 -0.000000640 0.000000928 -0.000001131 36 1 -0.000000548 0.000000750 -0.000000813 37 1 -0.000000258 0.000000313 -0.000001796 38 1 -0.000000436 0.000000741 0.000001114 39 1 -0.000000934 0.000001434 0.000001091 40 1 0.000000364 -0.000000449 0.000001612 41 1 -0.000001181 0.000001828 0.000001854 42 1 0.000000827 -0.000001217 0.000002610 43 1 0.000001250 -0.000001891 -0.000001851 44 1 -0.000000378 0.000000658 0.000003567 45 1 0.000000840 -0.000001374 -0.000002487 46 1 -0.000000493 0.000000737 -0.000001157 47 1 0.000000483 -0.000000814 -0.000002911 48 1 -0.000000901 0.000001291 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003567 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000040 Search for a local minimum. Step number 247 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 247 DE= 4.09D-12 DEPred=-1.17D-11 R=-3.50D-01 Trust test=-3.50D-01 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-3.06908762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002858 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20687 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00447 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 0.00000 -0.00000 -0.00000 3.12582 D5 -2.85075 0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76638 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00001 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 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D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.097798D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641749 2.626066 2 9 0 -3.561106 -1.002403 1.756600 3 9 0 -6.955655 -0.902762 -1.472363 4 8 0 -0.769954 0.268940 -1.209492 5 7 0 -2.130613 1.985610 0.760057 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695011 -0.354491 8 7 0 -3.718472 3.485805 0.630252 9 7 0 8.607265 0.942466 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302045 12 6 0 -1.374060 0.792762 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892604 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967869 1.079331 19 6 0 -5.274815 -0.964051 0.165439 20 6 0 -4.753964 -0.374373 -2.131853 21 6 0 -3.251874 2.459116 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662023 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583200 -0.386475 26 6 0 5.137020 -0.648892 1.222016 27 6 0 3.977530 -0.103058 -0.828199 28 6 0 6.339015 -0.258832 0.653333 29 6 0 5.174321 0.288179 -1.408372 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615112 -1.259165 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322350 1.061072 1.186845 34 1 0 -1.753682 0.384209 1.997441 35 1 0 -0.131603 -2.137477 -1.653278 36 1 0 -1.793624 -2.675198 -1.333730 37 1 0 -0.427016 -3.514981 -0.574556 38 1 0 -0.980843 1.219549 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989027 -1.252762 0.927840 41 1 0 -5.091598 -0.214711 -3.150113 42 1 0 -3.676755 2.036322 2.222524 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896484 4.326357 -1.168956 45 1 0 5.135850 -1.027388 2.239256 46 1 0 3.050990 -0.047878 -1.389634 47 1 0 7.261731 -0.322034 1.221107 48 1 0 5.196952 0.653400 -2.430173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872964 4.588791 6.345545 2.789690 1.350728 8 N 7.093372 4.630057 5.844643 4.735677 2.188316 9 N 9.346143 12.809364 15.674218 9.416348 11.074375 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231272 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251125 9.942034 4.299522 5.631087 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881793 3.502225 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805711 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076303 5.078465 6.592792 25 C 7.018097 5.114144 6.190379 3.988368 2.087227 26 C 4.704354 8.721705 12.391808 6.453448 7.744192 27 C 4.966228 8.020039 10.981302 4.777276 6.647894 28 C 6.078595 9.989118 13.478927 7.367910 8.762620 29 C 6.285156 9.380315 12.188467 5.947632 7.806754 30 C 6.760330 10.287812 13.389303 7.153469 8.792987 31 C 8.185126 11.673825 14.635990 8.377110 10.031824 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247191 3.882278 7.411394 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058564 35 H 4.398901 4.967610 6.937214 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119500 5.120609 37 H 3.893299 4.644335 7.088925 3.852117 5.911001 38 H 5.147894 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775822 3.076412 5.748181 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960992 6.115250 6.626658 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960808 8.004229 46 H 4.891118 7.384424 10.043436 3.838286 5.967014 47 H 6.783149 10.857414 14.481923 8.412195 9.682661 48 H 7.108835 9.847554 12.289218 6.102609 8.102195 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692835 12.806706 0.000000 10 C 3.188369 2.945576 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368390 1.549738 13 C 4.629670 3.311498 4.123614 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148116 4.289145 12.852685 2.570415 17 C 5.439416 3.597749 4.422985 12.081562 2.544528 18 C 1.375640 5.978847 7.786793 6.859393 4.379810 19 C 6.830554 5.039001 4.737033 14.141382 3.860864 20 C 6.781787 4.584296 4.858234 13.431674 3.839634 21 C 6.057983 2.199269 1.323620 12.341968 3.506264 22 C 2.314645 6.420120 7.938148 7.768881 4.752061 23 C 7.359680 5.197160 4.985781 14.380969 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816354 4.038950 26 C 3.734120 7.904378 9.791101 4.832196 6.778506 27 C 2.826806 6.481390 8.616000 4.833160 5.522527 28 C 4.869352 8.763187 10.732003 3.509613 7.872063 29 C 4.210901 7.499216 9.667604 3.510463 6.815523 30 C 5.062683 8.584766 10.678218 2.592191 7.890975 31 C 6.457319 9.717797 11.828578 1.163398 9.206839 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988700 2.716212 4.209842 9.397875 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762649 5.290664 7.049924 9.266144 2.817750 36 H 4.039091 5.459046 6.746868 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141299 3.496985 38 H 3.749033 1.948284 4.036741 9.602952 1.929582 39 H 5.196861 3.505224 4.760683 11.354464 2.707596 40 H 7.575110 5.862131 5.262889 14.999652 4.724600 41 H 7.517908 5.176183 5.465387 13.819754 4.711254 42 H 6.393837 3.227006 2.153618 12.953662 3.906307 43 H 3.358371 7.254968 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004723 4.873284 45 H 4.093163 8.329440 10.067613 5.636277 7.080758 46 H 2.450291 5.710537 7.898891 5.654725 4.728200 47 H 5.836450 9.726277 11.636735 3.489862 8.858523 48 H 4.844870 7.624289 9.842434 3.491386 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400161 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135269 26 C 6.153292 6.670686 8.285595 6.582109 4.722027 27 C 5.198005 5.745948 6.965654 5.365474 4.114060 28 C 7.343011 7.795166 9.378955 7.654599 5.969860 29 C 6.559492 7.017123 8.230596 6.632001 5.499621 30 C 7.520444 7.949031 9.357851 7.679198 6.297676 31 C 8.893682 9.271018 10.651389 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619858 5.707831 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708387 6.236794 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339483 6.861280 8.568468 6.881837 4.849364 46 H 4.542869 5.128316 6.104216 4.615564 3.705922 47 H 8.284968 8.708897 10.371856 8.626555 6.868450 48 H 7.024478 7.442771 8.469447 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432158 4.094502 6.831744 4.141347 4.714049 22 C 6.644802 7.241505 1.373309 8.007150 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083720 25 C 4.595906 4.086201 7.275286 5.192043 4.733799 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047281 7.457064 2.478026 9.345294 8.832446 28 C 10.288506 10.054789 3.777563 11.645447 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408467 9.852932 4.267242 11.726634 11.228115 31 C 11.747812 11.061671 5.696008 13.049151 12.424068 32 H 2.755000 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719568 34 H 2.910732 4.164709 4.700106 4.191947 5.160252 35 H 4.557899 3.809599 4.073064 5.580080 4.970291 36 H 3.372662 2.980548 5.339609 4.158633 3.833329 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982592 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338939 4.593258 7.099257 3.973366 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476811 4.611395 7.992609 5.951932 5.145314 45 H 9.243344 9.483324 2.740965 10.615399 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689686 8.684220 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848499 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229299 7.992553 0.000000 26 C 8.946703 3.031410 11.056985 1.403410 9.163924 27 C 7.966021 3.767663 9.666355 1.403456 7.754445 28 C 9.991051 4.412899 12.145605 2.424964 9.996021 29 C 9.120042 4.950960 10.888659 2.425607 8.716471 30 C 10.072146 5.213358 12.072665 2.799705 9.795319 31 C 11.306144 6.618451 13.332008 4.228497 10.879390 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486131 5.144082 5.965868 4.132300 35 H 6.302708 4.869319 5.724863 4.861530 6.450922 36 H 5.962122 5.803428 4.326554 6.374325 6.414026 37 H 6.875398 4.699026 5.950028 5.372818 7.496383 38 H 3.673157 5.579500 5.078937 5.530389 3.132636 39 H 4.561118 7.205006 3.375561 7.307943 4.113680 40 H 4.628860 8.526014 2.163880 9.961493 5.923760 41 H 5.526697 9.388179 2.146381 9.745330 5.212952 42 H 1.080777 6.913454 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441356 44 H 3.134276 8.478483 5.777512 8.573172 1.081169 45 H 9.129557 2.740622 11.320889 2.164255 9.571468 46 H 7.305514 4.027151 8.744229 2.147713 6.984390 47 H 10.875712 5.078810 13.146374 3.409895 10.940115 48 H 9.419714 5.892392 11.023349 3.410798 8.786278 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889230 6.811796 6.127471 6.989191 34 H 7.010732 6.408467 8.228722 7.720492 8.544543 35 H 6.183978 4.658818 7.121703 5.839230 6.976736 36 H 7.659738 6.338586 8.713613 7.572280 8.678389 37 H 6.511577 5.577237 7.608508 6.821601 7.746679 38 H 6.870222 5.151951 7.714894 6.226471 7.437778 39 H 8.702327 6.877811 9.573000 7.942252 9.238214 40 H 11.146306 10.185173 12.371090 11.508810 12.540433 41 H 11.132325 9.362309 12.046869 10.424761 11.728067 42 H 9.267903 8.513045 10.394505 9.725274 10.605120 43 H 2.929415 4.310472 4.261211 5.311818 5.293565 44 H 9.747156 8.184613 10.470871 9.027851 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305283 0.000000 34 H 9.906938 2.580052 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033101 2.562090 3.473268 3.482402 39 H 10.377903 4.302693 4.507414 4.623818 3.485582 40 H 13.889910 4.520846 6.126348 4.664962 6.461757 41 H 12.858352 5.800980 6.571343 6.164227 5.526219 42 H 11.887131 4.723773 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588808 5.251779 5.931969 44 H 11.133488 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938113 7.036813 6.643055 46 H 4.598775 5.559548 4.387190 5.894391 3.816390 47 H 2.672886 8.958305 7.709244 9.076296 8.137525 48 H 2.673323 8.039371 6.611483 8.245455 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662399 2.400291 0.000000 40 H 4.973875 6.189571 6.007239 4.954067 0.000000 41 H 4.497763 6.267663 4.736814 2.502194 4.302630 42 H 6.196092 7.014372 4.497942 5.229189 4.223847 43 H 6.849704 5.676357 6.556614 8.259971 9.370425 44 H 7.089797 8.242461 3.651738 4.471454 6.714681 45 H 7.968634 6.712014 7.407882 9.222117 11.204174 46 H 5.511463 4.978121 4.227670 5.849165 9.409801 47 H 9.698661 8.516816 8.751719 10.635866 13.286642 48 H 7.819840 7.242080 6.308657 7.905744 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418930 4.165960 9.274576 0.000000 45 H 11.589065 9.329985 2.284375 10.237035 0.000000 46 H 8.332398 7.915436 4.775618 7.386141 4.298246 47 H 13.104343 11.234552 4.719093 11.424066 2.460390 48 H 10.350178 10.114482 6.331455 8.976914 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215277824 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672405031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2518 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2406 766. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001076 -0.000001689 -0.000001172 2 9 0.000000669 -0.000000954 0.000000898 3 9 -0.000000490 0.000000924 0.000002178 4 8 -0.000000485 0.000000630 0.000000553 5 7 0.000000322 -0.000000362 0.000002051 6 7 0.000000054 -0.000000266 -0.000001270 7 7 -0.000000014 0.000000349 0.000002341 8 7 0.000000413 -0.000000307 0.000003635 9 7 -0.000000657 0.000000818 -0.000002706 10 6 -0.000000025 0.000000074 0.000000343 11 6 0.000000046 -0.000000189 -0.000000526 12 6 0.000000378 -0.000000607 0.000001027 13 6 -0.000000174 0.000000273 0.000000914 14 6 -0.000000345 0.000000547 -0.000001103 15 6 0.000000365 -0.000000373 -0.000000950 16 6 0.000000134 -0.000000194 0.000000887 17 6 -0.000000612 0.000001016 0.000001277 18 6 0.000000350 -0.000000765 -0.000001564 19 6 0.000000135 -0.000000035 0.000001549 20 6 -0.000000737 0.000001277 0.000001610 21 6 0.000000389 -0.000000756 0.000002558 22 6 0.000000832 -0.000001260 -0.000001479 23 6 -0.000000583 0.000000684 0.000001755 24 6 0.000000244 -0.000000343 -0.000001760 25 6 -0.000000161 0.000000139 0.000002850 26 6 0.000000505 -0.000000766 -0.000002252 27 6 -0.000000289 0.000000392 -0.000001610 28 6 0.000000267 -0.000000445 -0.000002575 29 6 -0.000000457 0.000000704 -0.000001785 30 6 -0.000000236 0.000000263 -0.000002271 31 6 -0.000000506 0.000000577 -0.000002472 32 1 0.000000409 -0.000000603 -0.000000535 33 1 0.000000491 -0.000000687 0.000000739 34 1 0.000000799 -0.000001076 0.000000921 35 1 -0.000000656 0.000000906 -0.000001120 36 1 -0.000000523 0.000000772 -0.000000781 37 1 -0.000000260 0.000000316 -0.000001778 38 1 -0.000000483 0.000000705 0.000001049 39 1 -0.000000955 0.000001448 0.000001077 40 1 0.000000325 -0.000000447 0.000001578 41 1 -0.000001194 0.000001832 0.000001821 42 1 0.000000940 -0.000001202 0.000002522 43 1 0.000001195 -0.000001871 -0.000001810 44 1 -0.000000362 0.000000711 0.000003544 45 1 0.000000851 -0.000001323 -0.000002513 46 1 -0.000000540 0.000000707 -0.000001160 47 1 0.000000456 -0.000000801 -0.000002911 48 1 -0.000000904 0.000001259 -0.000001571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003635 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000039 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -1.00D-11 DEPred=-1.10D-11 R= 9.11D-01 Trust test= 9.11D-01 RLast= 8.37D-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 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-2.82521272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.788987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641742 2.626065 2 9 0 -3.561111 -1.002408 1.756594 3 9 0 -6.955648 -0.902762 -1.472381 4 8 0 -0.769952 0.268955 -1.209481 5 7 0 -2.130623 1.985609 0.760076 6 7 0 1.554263 -1.071635 0.258285 7 7 0 -1.849558 2.695020 -0.354466 8 7 0 -3.718493 3.485792 0.630273 9 7 0 8.607273 0.942435 -1.740278 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302043 12 6 0 -1.374066 0.792762 1.062292 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802684 -2.538960 -0.892611 15 6 0 0.487237 -1.411442 0.912905 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418631 -0.215433 -1.772594 18 6 0 2.653129 -0.967865 1.079330 19 6 0 -5.274815 -0.964055 0.165426 20 6 0 -4.753956 -0.374364 -2.131860 21 6 0 -3.251892 2.459101 1.323207 22 6 0 2.408397 -1.239979 2.402976 23 6 0 -5.662017 -0.746224 -1.150361 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830410 3.583200 -0.386450 26 6 0 5.137018 -0.648852 1.222027 27 6 0 3.977540 -0.103106 -0.828218 28 6 0 6.339013 -0.258799 0.653342 29 6 0 5.174332 0.288123 -1.408394 30 6 0 6.362765 0.213449 -0.667798 31 6 0 7.599860 0.615088 -1.259177 32 1 0 -1.534429 -2.011544 1.065252 33 1 0 -0.322357 1.061075 1.186859 34 1 0 -1.753686 0.384202 1.997450 35 1 0 -0.131600 -2.137458 -1.653283 36 1 0 -1.793619 -2.675185 -1.333739 37 1 0 -0.427010 -3.514969 -0.574569 38 1 0 -0.980846 1.219564 -1.284088 39 1 0 -2.686651 0.069174 -2.520299 40 1 0 -5.989029 -1.252770 0.927823 41 1 0 -5.091586 -0.214699 -3.150121 42 1 0 -3.676773 2.036298 2.222536 43 1 0 3.091389 -1.215985 3.240745 44 1 0 -2.896504 4.326362 -1.168926 45 1 0 5.135844 -1.027308 2.239282 46 1 0 3.051005 -0.047956 -1.389663 47 1 0 7.261725 -0.321969 1.221127 48 1 0 5.196969 0.653307 -2.430208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549452 4.266677 6.301179 0.000000 5 N 4.998505 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330739 8.685753 3.058349 4.814242 7 N 5.872956 4.588787 6.345543 2.789693 1.350728 8 N 7.093365 4.630044 5.844632 4.735676 2.188316 9 N 9.346144 12.809376 15.674215 9.416352 11.074403 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594284 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121675 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618673 3.615665 2.750859 3.594157 18 C 2.537153 6.251132 9.942034 4.299519 5.631094 19 C 6.550696 2.338817 2.347631 4.868723 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881787 3.502212 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042680 5.805708 23 C 7.502193 3.595806 1.342267 4.996637 4.856277 24 C 3.976362 7.618539 11.076302 5.078464 6.592805 25 C 7.018090 5.114134 6.190370 3.988368 2.087228 26 C 4.704354 8.721709 12.391806 6.453441 7.744184 27 C 4.966230 8.020054 10.981302 4.777288 6.647937 28 C 6.078596 9.989123 13.478924 7.367905 8.762620 29 C 6.285158 9.380330 12.188466 5.947643 7.806798 30 C 6.760332 10.287823 13.389301 7.153471 8.793009 31 C 8.185127 11.673836 14.635987 8.377114 10.031850 32 H 2.798066 2.367224 6.087577 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563248 2.075267 34 H 3.287753 2.290739 6.384075 3.356400 2.058564 35 H 4.398903 4.967610 6.937206 2.528890 5.178811 36 H 4.822860 3.933493 5.459601 3.119503 5.120609 37 H 3.893305 4.644338 7.088921 3.852117 5.911001 38 H 5.147888 4.565159 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330641 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040093 41 H 8.343926 5.199874 2.600570 4.761987 5.375713 42 H 5.775816 3.076396 5.748174 4.832374 2.128835 43 H 2.450049 6.819390 11.102009 6.076143 6.608580 44 H 7.960985 6.115240 6.626648 4.581093 3.128377 45 H 4.437414 8.710375 12.648957 6.960796 8.004202 46 H 4.891120 7.384443 10.043438 3.838309 5.967080 47 H 6.783149 10.857417 14.481919 8.412187 9.682649 48 H 7.108837 9.847572 12.289218 6.102627 8.102256 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979290 2.255649 0.000000 9 N 7.602347 10.692864 12.806744 0.000000 10 C 3.188373 2.945578 4.382086 10.300611 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368410 1.549739 13 C 4.629672 3.311498 4.123607 11.727965 1.531760 14 C 3.005463 5.364708 6.864310 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148113 4.289133 12.852691 2.570415 17 C 5.439415 3.597751 4.422980 12.081559 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038998 4.737019 14.141385 3.860864 20 C 6.781785 4.584296 4.858227 13.431669 3.839633 21 C 6.057993 2.199269 1.323619 12.342002 3.506261 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359680 5.197159 4.985770 14.380967 4.327050 24 C 2.448461 6.701748 8.668240 5.391895 5.480412 25 C 6.427171 1.323615 1.353480 11.816390 4.038948 26 C 3.734123 7.904369 9.791095 4.832196 6.778503 27 C 2.826802 6.481437 8.616050 4.833160 5.522540 28 C 4.869353 8.763186 10.732005 3.509612 7.872062 29 C 4.210898 7.499263 9.667658 3.510463 6.815535 30 C 5.062683 8.584789 10.678248 2.592191 7.890981 31 C 6.457319 9.717824 11.828613 1.163398 9.206845 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988713 2.716211 4.209844 9.397899 2.164734 34 H 4.010821 3.298573 3.917844 11.028677 2.202754 35 H 2.762645 5.290667 7.049921 9.266132 2.817750 36 H 4.039088 5.459048 6.746860 11.019574 2.762498 37 H 3.254070 6.374641 7.829186 10.141282 3.496985 38 H 3.749039 1.948288 4.036741 9.602966 1.929582 39 H 5.196857 3.505228 4.760681 11.354459 2.707596 40 H 7.575114 5.862127 5.262874 14.999658 4.724600 41 H 7.517904 5.176185 5.465381 13.819745 4.711254 42 H 6.393846 3.227006 2.153619 12.953695 3.906303 43 H 3.358371 7.254961 8.677313 7.739143 5.765305 44 H 7.140353 2.102550 2.149266 12.004761 4.873282 45 H 4.093168 8.329411 10.067585 5.636276 7.080750 46 H 2.450284 5.710610 7.898964 5.654725 4.728221 47 H 5.836453 9.726263 11.636724 3.489861 8.858519 48 H 4.844866 7.624358 9.842509 3.491386 7.138927 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395270 5.858883 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515811 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135271 26 C 6.153295 6.670681 8.285592 6.582117 4.722030 27 C 5.198001 5.745981 6.965662 5.365452 4.114058 28 C 7.343013 7.795166 9.378954 7.654603 5.969861 29 C 6.559488 7.017155 8.230603 6.631980 5.499620 30 C 7.520443 7.949048 9.357854 7.679189 6.297676 31 C 8.893681 9.271037 10.651392 8.982490 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883479 2.130571 3.605698 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478227 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708380 6.236787 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797353 7.182832 6.978976 45 H 6.339489 6.861259 8.568463 6.881857 4.849369 46 H 4.542862 5.128367 6.104228 4.615527 3.705918 47 H 8.284971 8.708888 10.371852 8.626565 6.868453 48 H 7.024472 7.442815 8.469458 6.967827 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831752 4.141337 4.714044 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876819 7.707783 1.467784 9.228712 9.083718 25 C 4.595897 4.086197 7.275294 5.192033 4.733793 26 C 9.103092 9.074951 2.508354 10.470053 10.447740 27 C 8.047291 7.457065 2.478027 9.345300 8.832445 28 C 10.288508 10.054783 3.777564 11.645448 11.437861 29 C 9.363069 8.615406 3.758024 10.640937 9.976632 30 C 10.408473 9.852929 4.267242 11.726638 11.228111 31 C 11.747818 11.061668 5.696008 13.049154 12.424063 32 H 2.755004 3.850922 4.315681 3.987155 4.823612 33 H 4.123104 4.469312 3.603009 5.447138 5.719567 34 H 2.910736 4.164713 4.700111 4.191951 5.160256 35 H 4.557897 3.809592 4.073062 5.580076 4.970283 36 H 3.372658 2.980543 5.339607 4.158628 3.833323 37 H 4.559700 4.612158 4.325549 5.527745 5.568754 38 H 3.982589 2.870653 4.855550 5.030651 4.182783 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338927 4.593254 7.099265 3.973355 5.092384 43 H 7.563118 8.277381 2.219313 8.917086 9.545818 44 H 5.476802 4.611391 7.992616 5.951921 5.145307 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267112 6.483123 2.664670 8.519203 7.846962 47 H 11.230664 11.092507 4.655797 12.597286 12.474848 48 H 9.689698 8.684223 4.627762 10.909236 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848515 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992568 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163917 27 C 7.966067 3.767666 9.666357 1.403456 7.754495 28 C 9.991054 4.412899 12.145603 2.424965 9.996021 29 C 9.120090 4.950963 10.888661 2.425607 8.716524 30 C 10.072173 5.213360 12.072664 2.799705 9.795347 31 C 11.306175 6.618453 13.332006 4.228498 10.879424 32 H 4.796132 4.234465 4.852521 5.688891 5.923526 33 H 3.248883 3.772374 6.102532 4.616813 3.889311 34 H 2.646589 4.486128 5.144087 5.965878 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450920 36 H 5.962115 5.803429 4.326548 6.374321 6.414021 37 H 6.875393 4.699030 5.950024 5.372811 7.496380 38 H 3.673157 5.579494 5.078934 5.530395 3.132637 39 H 4.561117 7.205000 3.375561 7.307938 4.113679 40 H 4.628849 8.526019 2.163879 9.961499 5.923749 41 H 5.526694 9.388174 2.146381 9.745324 5.212948 42 H 1.080777 6.913454 4.802089 8.234474 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441351 44 H 3.134277 8.478479 5.777503 8.573188 1.081169 45 H 9.129531 2.740619 11.320887 2.164256 9.571439 46 H 7.305581 4.027155 8.744233 2.147713 6.984466 47 H 10.875703 5.078809 13.146371 3.409895 10.940102 48 H 9.419780 5.892396 11.023352 3.410798 8.786355 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132632 8.076687 7.510983 8.385685 33 H 5.721002 4.889271 6.811796 6.127511 6.989211 34 H 7.010726 6.408497 8.228722 7.720521 8.544558 35 H 6.183987 4.658793 7.121707 5.839206 6.976726 36 H 7.659745 6.338567 8.713617 7.572260 8.678380 37 H 6.511589 5.577205 7.608513 6.821569 7.746665 38 H 6.870215 5.151977 7.714891 6.226497 7.437789 39 H 8.702319 6.877809 9.572992 7.942249 9.238208 40 H 11.146309 10.185181 12.371093 11.508819 12.540439 41 H 11.132318 9.362304 12.046861 10.424755 11.728060 42 H 9.267899 8.513087 10.394509 9.725319 10.605146 43 H 2.929412 4.310478 4.261211 5.311825 5.293570 44 H 9.747148 8.184665 10.470871 9.027908 10.144025 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303223 3.305283 0.000000 34 H 9.906955 2.580051 1.778741 0.000000 35 H 8.216282 3.061735 4.281754 4.724171 0.000000 36 H 9.953336 2.502549 4.741062 4.523081 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602007 4.033102 2.562090 3.473270 3.482402 39 H 10.377897 4.302694 4.507413 4.623821 3.485574 40 H 13.889916 4.520850 6.126349 4.664966 6.461754 41 H 12.858344 5.800981 6.571342 6.164231 5.526210 42 H 11.887161 4.723766 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588803 5.251774 5.931971 44 H 11.133523 6.856810 4.778918 5.183879 7.047004 45 H 4.583455 6.843947 5.938088 7.036793 6.643076 46 H 4.598775 5.559541 4.387253 5.894435 3.816345 47 H 2.672886 8.958308 7.709234 9.076287 8.137535 48 H 2.673323 8.039365 6.611536 8.245495 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662394 2.400288 0.000000 40 H 4.973871 6.189571 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736810 2.502193 4.302630 42 H 6.196081 7.014365 4.497942 5.229187 4.223835 43 H 6.849706 5.676361 6.556608 8.259964 9.370430 44 H 7.089793 8.242459 3.651739 4.471454 6.714669 45 H 7.968653 6.712045 7.407865 9.222109 11.204176 46 H 5.511429 4.978067 4.227716 5.849167 9.409811 47 H 9.698671 8.516831 8.751709 10.635856 13.286644 48 H 7.819810 7.242034 6.308696 7.905744 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577738 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589060 9.329961 2.284365 10.237005 0.000000 46 H 8.332395 7.915497 4.775626 7.386220 4.298247 47 H 13.104335 11.234544 4.719091 11.424051 2.460389 48 H 10.350172 10.114543 6.331463 8.976997 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214057564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671184564 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000902 -0.000001319 -0.000001220 2 9 0.000000670 -0.000000950 0.000000770 3 9 -0.000000595 0.000000911 0.000002150 4 8 -0.000000407 0.000000723 0.000000392 5 7 0.000000351 -0.000000420 0.000001788 6 7 0.000000096 -0.000000107 -0.000001100 7 7 -0.000000193 0.000000096 0.000002163 8 7 0.000000131 -0.000000292 0.000003210 9 7 -0.000000554 0.000000874 -0.000002746 10 6 -0.000000018 0.000000066 0.000000591 11 6 0.000000170 -0.000000153 -0.000000553 12 6 0.000000464 -0.000000579 0.000000974 13 6 -0.000000139 0.000000314 0.000000922 14 6 -0.000000380 0.000000461 -0.000001092 15 6 0.000000288 -0.000000692 -0.000000930 16 6 0.000000184 -0.000000251 0.000001240 17 6 -0.000000746 0.000001046 0.000001095 18 6 0.000000488 -0.000000559 -0.000001469 19 6 -0.000000039 -0.000000024 0.000001400 20 6 -0.000000870 0.000001226 0.000001649 21 6 0.000000703 -0.000000697 0.000002760 22 6 0.000000956 -0.000001543 -0.000001654 23 6 -0.000000315 0.000000745 0.000001750 24 6 0.000000154 -0.000000351 -0.000001829 25 6 0.000000102 0.000000282 0.000003314 26 6 0.000000459 -0.000000788 -0.000002313 27 6 -0.000000292 0.000000411 -0.000001512 28 6 0.000000259 -0.000000448 -0.000002636 29 6 -0.000000427 0.000000700 -0.000001688 30 6 -0.000000123 0.000000319 -0.000002337 31 6 -0.000000746 0.000000478 -0.000002390 32 1 0.000000357 -0.000000580 -0.000000505 33 1 0.000000457 -0.000000669 0.000000747 34 1 0.000000751 -0.000001146 0.000000894 35 1 -0.000000646 0.000000923 -0.000001124 36 1 -0.000000547 0.000000751 -0.000000811 37 1 -0.000000258 0.000000313 -0.000001794 38 1 -0.000000434 0.000000733 0.000001122 39 1 -0.000000934 0.000001430 0.000001094 40 1 0.000000367 -0.000000446 0.000001612 41 1 -0.000001178 0.000001827 0.000001856 42 1 0.000000825 -0.000001214 0.000002615 43 1 0.000001250 -0.000001889 -0.000001851 44 1 -0.000000390 0.000000674 0.000003560 45 1 0.000000835 -0.000001390 -0.000002489 46 1 -0.000000515 0.000000748 -0.000001154 47 1 0.000000452 -0.000000835 -0.000002911 48 1 -0.000000927 0.000001293 -0.000001555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001211 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 0.000000051 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= 3.68D-11 DEPred=-9.79D-12 R=-3.76D+00 Trust test=-3.76D+00 RLast= 7.86D-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 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-5.53408412D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 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0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.665226D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641756 2.626067 2 9 0 -3.561103 -1.002394 1.756605 3 9 0 -6.955658 -0.902760 -1.472351 4 8 0 -0.769955 0.268928 -1.209499 5 7 0 -2.130606 1.985611 0.760044 6 7 0 1.554258 -1.071637 0.258289 7 7 0 -1.849540 2.695006 -0.354508 8 7 0 -3.718459 3.485812 0.630236 9 7 0 8.607259 0.942489 -1.740253 10 6 0 -1.496285 -0.218691 -0.105509 11 6 0 -0.874467 -1.586284 0.302048 12 6 0 -1.374055 0.792763 1.062271 13 6 0 -2.971540 -0.418627 -0.465977 14 6 0 -0.802692 -2.538982 -0.892597 15 6 0 0.487233 -1.411450 0.912909 16 6 0 -3.933903 -0.794980 0.471503 17 6 0 -3.418640 -0.215451 -1.772591 18 6 0 2.653125 -0.967873 1.079332 19 6 0 -5.274816 -0.964046 0.165447 20 6 0 -4.753968 -0.374380 -2.131848 21 6 0 -3.251863 2.459124 1.323179 22 6 0 2.408397 -1.239997 2.402976 23 6 0 -5.662025 -0.746226 -1.150340 24 6 0 3.939739 -0.572672 0.493818 25 6 0 -2.830380 3.583199 -0.386494 26 6 0 5.137022 -0.648922 1.222007 27 6 0 3.977521 -0.103022 -0.828185 28 6 0 6.339016 -0.258856 0.653326 29 6 0 5.174311 0.288220 -1.408355 30 6 0 6.362754 0.213476 -0.667783 31 6 0 7.599847 0.615130 -1.259157 32 1 0 -1.534435 -2.011543 1.065261 33 1 0 -0.322344 1.061070 1.186834 34 1 0 -1.753677 0.384214 1.997435 35 1 0 -0.131605 -2.137491 -1.653273 36 1 0 -1.793627 -2.675207 -1.333723 37 1 0 -0.427022 -3.514989 -0.574545 38 1 0 -0.980841 1.219538 -1.284112 39 1 0 -2.686663 0.069144 -2.520303 40 1 0 -5.989027 -1.252752 0.927851 41 1 0 -5.091604 -0.214722 -3.150108 42 1 0 -3.676743 2.036336 2.222515 43 1 0 3.091391 -1.216002 3.240744 44 1 0 -2.896472 4.326352 -1.168978 45 1 0 5.135856 -1.027448 2.239236 46 1 0 3.050978 -0.047819 -1.389611 47 1 0 7.261736 -0.322082 1.221091 48 1 0 5.196938 0.653469 -2.430146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452119 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549464 4.266678 6.301180 0.000000 5 N 4.998519 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330728 8.685754 3.058347 4.814224 7 N 5.872971 4.588792 6.345545 2.789689 1.350728 8 N 7.093378 4.630060 5.844647 4.735677 2.188316 9 N 9.346142 12.809356 15.674218 9.416343 11.074354 10 C 3.816995 2.888795 5.669301 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395310 3.813932 12 C 3.594297 2.913394 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423331 2.826775 14 C 3.952529 4.121675 6.393147 2.825926 4.996651 15 C 1.749683 4.155499 7.832297 2.984763 4.291442 16 C 5.232137 1.354063 3.594606 3.737410 3.326684 17 C 6.231273 3.618674 3.615665 2.750860 3.594155 18 C 2.537152 6.251121 9.942034 4.299523 5.631082 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139678 4.562305 21 C 5.881799 3.502227 5.730214 4.167887 1.341102 22 C 1.712962 6.009091 10.139892 5.042693 5.805714 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618525 11.076302 5.078464 6.592782 25 C 7.018104 5.114146 6.190382 3.988368 2.087227 26 C 4.704354 8.721704 12.391809 6.453453 7.744197 27 C 4.966227 8.020029 10.981300 4.777267 6.647862 28 C 6.078595 9.989115 13.478927 7.367913 8.762620 29 C 6.285155 9.380305 12.188466 5.947623 7.806722 30 C 6.760329 10.287805 13.389303 7.153466 8.792969 31 C 8.185124 11.673817 14.635989 8.377106 10.031804 32 H 2.798063 2.367218 6.087573 3.310515 4.052878 33 H 3.247199 3.882278 7.411393 2.563251 2.075267 34 H 3.287765 2.290736 6.384068 3.356400 2.058564 35 H 4.398898 4.967611 6.937218 2.528888 5.178810 36 H 4.822855 3.933497 5.459611 3.119498 5.120610 37 H 3.893294 4.644336 7.088928 3.852117 5.911001 38 H 5.147899 4.565161 6.343345 0.976575 2.467266 39 H 6.424918 4.494973 4.501902 2.330641 3.839625 40 H 6.968551 2.577659 2.611100 5.841445 5.040096 41 H 8.343929 5.199874 2.600570 4.761988 5.375711 42 H 5.775828 3.076415 5.748183 4.832378 2.128835 43 H 2.450050 6.819383 11.102009 6.076156 6.608589 44 H 7.960999 6.115252 6.626662 4.581092 3.128377 45 H 4.437415 8.710377 12.648959 6.960817 8.004249 46 H 4.891116 7.384410 10.043433 3.838268 5.966965 47 H 6.783150 10.857414 14.481924 8.412201 9.682670 48 H 7.108833 9.847540 12.289216 6.102595 8.102149 6 7 8 9 10 6 N 0.000000 7 N 5.113606 0.000000 8 N 6.979271 2.255649 0.000000 9 N 7.602348 10.692812 12.806679 0.000000 10 C 3.188366 2.945576 4.382090 10.300598 0.000000 11 C 2.483039 4.439738 5.824272 10.023413 1.556622 12 C 3.563340 2.419065 3.596581 10.368374 1.549738 13 C 4.629668 3.311498 4.123616 11.727957 1.531760 14 C 3.005470 5.364705 6.864317 10.069078 2.546435 15 C 1.297128 4.891813 6.461495 8.860875 2.528675 16 C 5.499264 4.148116 4.289148 12.852680 2.570415 17 C 5.439416 3.597749 4.422987 12.081561 2.544528 18 C 1.375640 5.978843 7.786788 6.859392 4.379808 19 C 6.830553 5.039001 4.737036 14.141378 3.860864 20 C 6.781787 4.584296 4.858237 13.431674 3.839634 21 C 6.057975 2.199269 1.323620 12.341943 3.506265 22 C 2.314645 6.420124 7.938150 7.768879 4.752063 23 C 7.359679 5.197160 4.985784 14.380967 4.327050 24 C 2.448461 6.701726 8.668212 5.391894 5.480406 25 C 6.427153 1.323615 1.353480 11.816328 4.038951 26 C 3.734118 7.904385 9.791106 4.832196 6.778507 27 C 2.826808 6.481356 8.615963 4.833159 5.522517 28 C 4.869350 8.763189 10.732002 3.509612 7.872063 29 C 4.210903 7.499180 9.667565 3.510463 6.815513 30 C 5.062683 8.584748 10.678197 2.592191 7.890970 31 C 6.457319 9.717777 11.828553 1.163398 9.206833 32 H 3.327859 4.926118 5.931283 10.929371 2.141607 33 H 2.988691 2.716212 4.209841 9.397857 2.164735 34 H 4.010806 3.298573 3.917844 11.028643 2.202752 35 H 2.762652 5.290663 7.049926 9.266152 2.817750 36 H 4.039094 5.459045 6.746871 11.019592 2.762498 37 H 3.254082 6.374639 7.829193 10.141312 3.496985 38 H 3.749028 1.948283 4.036741 9.602941 1.929583 39 H 5.196861 3.505223 4.760684 11.354465 2.707596 40 H 7.575108 5.862132 5.262892 14.999647 4.724600 41 H 7.517909 5.176184 5.465389 13.819756 4.711254 42 H 6.393830 3.227006 2.153618 12.953638 3.906308 43 H 3.358371 7.254972 8.677319 7.739135 5.765311 44 H 7.140335 2.102550 2.149265 12.004695 4.873284 45 H 4.093159 8.329461 10.067635 5.636277 7.080764 46 H 2.450296 5.710482 7.898836 5.654724 4.728183 47 H 5.836448 9.726288 11.636745 3.489861 8.858526 48 H 4.844873 7.624238 9.842378 3.491385 7.138896 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904931 3.062974 0.000000 15 C 1.502646 2.888816 3.853587 2.488993 0.000000 16 C 3.164652 3.069650 1.395225 3.834943 4.485679 17 C 3.557545 3.637756 1.395858 3.607821 4.888576 18 C 3.664766 4.395259 5.858882 4.277798 2.217102 19 C 4.446224 4.371110 2.449747 4.857960 5.827528 20 C 4.737414 4.794625 2.440110 4.672668 6.149492 21 C 4.802088 2.524083 3.400163 5.990757 5.397268 22 C 3.912928 4.498505 6.152175 4.781135 2.437328 23 C 5.073050 5.064664 2.795423 5.185897 6.520192 24 C 4.923491 5.515792 6.979306 5.317817 3.577567 25 C 5.569850 3.465016 4.005103 6.469061 6.135269 26 C 6.153290 6.670690 8.285596 6.582103 4.722026 27 C 5.198007 5.745922 6.965648 5.365490 4.114061 28 C 7.343010 7.795165 9.378956 7.654596 5.969859 29 C 6.559494 7.017098 8.230589 6.632017 5.499623 30 C 7.520444 7.949017 9.357848 7.679205 6.297676 31 C 8.893682 9.271003 10.651385 8.982508 7.708059 32 H 1.094942 2.808890 2.635781 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185110 2.616067 34 H 2.744123 1.088832 2.862890 4.219210 3.069574 35 H 2.163088 4.183807 3.525534 1.090954 2.737770 36 H 2.169414 4.235994 2.689352 1.093208 3.441913 37 H 2.165301 4.704548 4.009217 1.093104 2.733726 38 H 3.224881 2.417078 2.704776 3.783054 3.728839 39 H 3.740342 3.883478 2.130570 3.605703 4.904357 40 H 5.163487 5.049768 3.426916 5.645041 6.478221 41 H 5.619858 5.707831 3.426486 5.375249 7.004548 42 H 4.966319 2.862694 3.708389 6.236797 5.562464 43 H 4.949856 5.359207 7.150854 5.830837 3.498379 44 H 6.419632 4.447750 4.797361 7.182834 6.978974 45 H 6.339478 6.861294 8.568472 6.881822 4.849361 46 H 4.542874 5.128277 6.104205 4.615592 3.705925 47 H 8.284965 8.708903 10.371858 8.626547 6.868449 48 H 7.024482 7.442737 8.469438 6.967881 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750254 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432161 4.094504 6.831738 4.141350 4.714051 22 C 6.644802 7.241507 1.373309 8.007149 8.521349 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876811 7.707786 1.467783 9.228707 9.083721 25 C 4.595908 4.086203 7.275281 5.192046 4.733802 26 C 9.103091 9.074959 2.508353 10.470053 10.447746 27 C 8.047274 7.457060 2.478026 9.345288 8.832444 28 C 10.288505 10.054791 3.777563 11.645446 11.437868 29 C 9.363052 8.615403 3.758024 10.640925 9.976633 30 C 10.408463 9.852931 4.267241 11.726631 11.228115 31 C 11.747807 11.061670 5.696007 13.049147 12.424068 32 H 2.754999 3.850920 4.315680 3.987150 4.823610 33 H 4.123103 4.469312 3.602996 5.447137 5.719568 34 H 2.910730 4.164708 4.700101 4.191945 5.160251 35 H 4.557902 3.809603 4.073065 5.580083 4.970295 36 H 3.372665 2.980549 5.339610 4.158637 3.833331 37 H 4.559701 4.612163 4.325554 5.527749 5.568760 38 H 3.982592 2.870657 4.855547 5.030655 4.182788 39 H 3.354582 1.084370 6.522738 3.870307 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338942 4.593260 7.099251 3.973369 5.092391 43 H 7.563115 8.277387 2.219312 8.917082 9.545823 44 H 5.476813 4.611397 7.992605 5.951934 5.145317 45 H 9.243346 9.483328 2.740964 10.615400 10.832428 46 H 7.267087 6.483112 2.664671 8.519186 7.846957 47 H 11.230665 11.092517 4.655796 12.597287 12.474858 48 H 9.689676 8.684215 4.627762 10.909221 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847481 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848488 2.536773 9.743062 0.000000 25 C 2.089060 7.647819 5.229301 7.992542 0.000000 26 C 8.946708 3.031412 11.056985 1.403410 9.163931 27 C 7.965987 3.767660 9.666352 1.403456 7.754408 28 C 9.991050 4.412899 12.145605 2.424964 9.996021 29 C 9.120006 4.950958 10.888657 2.425606 8.716431 30 C 10.072126 5.213357 12.072664 2.799705 9.795298 31 C 11.306121 6.618450 13.332006 4.228497 10.879366 32 H 4.796139 4.234464 4.852517 5.688891 5.923530 33 H 3.248880 3.772381 6.102532 4.616789 3.889310 34 H 2.646589 4.486132 5.144080 5.965860 4.132300 35 H 6.302709 4.869318 5.724867 4.861533 6.450922 36 H 5.962125 5.803427 4.326557 6.374328 6.414027 37 H 6.875399 4.699023 5.950030 5.372824 7.496384 38 H 3.673157 5.579504 5.078938 5.530385 3.132636 39 H 4.561119 7.205009 3.375561 7.307945 4.113681 40 H 4.628863 8.526012 2.163880 9.961490 5.923763 41 H 5.526699 9.388181 2.146381 9.745331 5.212955 42 H 1.080777 6.913455 4.802098 8.234448 3.148975 43 H 7.577631 1.081162 9.804316 2.946043 8.441360 44 H 3.134277 8.478486 5.777515 8.573162 1.081169 45 H 9.129577 2.740625 11.320890 2.164255 9.571491 46 H 7.305464 4.027148 8.744224 2.147713 6.984333 47 H 10.875720 5.078811 13.146376 3.409895 10.940126 48 H 9.419665 5.892389 11.023345 3.410797 8.786220 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810994 6.132638 8.076684 7.510989 8.385687 33 H 5.721014 4.889198 6.811795 6.127441 6.989175 34 H 7.010734 6.408444 8.228721 7.720469 8.544530 35 H 6.183971 4.658836 7.121699 5.839247 6.976743 36 H 7.659732 6.338601 8.713610 7.572294 8.678394 37 H 6.511569 5.577262 7.608504 6.821626 7.746690 38 H 6.870227 5.151931 7.714896 6.226451 7.437769 39 H 8.702330 6.877809 9.573003 7.942250 9.238215 40 H 11.146305 10.185167 12.371088 11.508804 12.540429 41 H 11.132327 9.362309 12.046872 10.424762 11.728069 42 H 9.267907 8.513013 10.394503 9.725240 10.605100 43 H 2.929417 4.310468 4.261211 5.311814 5.293563 44 H 9.747163 8.184575 10.470872 9.027810 10.143974 45 H 1.085374 3.406666 2.133878 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303183 3.305283 0.000000 34 H 9.906923 2.580052 1.778741 0.000000 35 H 8.216301 3.061734 4.281749 4.724169 0.000000 36 H 9.953353 2.502550 4.741060 4.523082 1.775829 37 H 9.053022 2.485091 4.904461 4.855809 1.774381 38 H 8.601984 4.033102 2.562090 3.473268 3.482402 39 H 10.377903 4.302692 4.507414 4.623817 3.485584 40 H 13.889905 4.520845 6.126348 4.664960 6.461761 41 H 12.858354 5.800979 6.571343 6.164225 5.526223 42 H 11.887109 4.723776 3.643593 2.545261 6.708992 43 H 6.627845 5.173381 4.588812 5.251781 5.931968 44 H 11.133463 6.856813 4.778917 5.183879 7.047005 45 H 4.583456 6.843935 5.938132 7.036827 6.643039 46 H 4.598774 5.559552 4.387142 5.894357 3.816422 47 H 2.672886 8.958302 7.709251 9.076301 8.137516 48 H 2.673323 8.039375 6.611442 8.245424 6.065176 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120408 4.662399 2.400292 0.000000 40 H 4.973879 6.189573 6.007239 4.954067 0.000000 41 H 4.497765 6.267664 4.736815 2.502194 4.302630 42 H 6.196096 7.014375 4.497943 5.229190 4.223850 43 H 6.849703 5.676354 6.556619 8.259974 9.370422 44 H 7.089798 8.242461 3.651738 4.471455 6.714684 45 H 7.968619 6.711992 7.407895 9.222122 11.204174 46 H 5.511488 4.978161 4.227634 5.849160 9.409792 47 H 9.698654 8.516805 8.751726 10.635870 13.286642 48 H 7.819862 7.242115 6.308627 7.905740 11.833665 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431057 7.577740 0.000000 44 H 5.418933 4.165960 9.274580 0.000000 45 H 11.589068 9.330004 2.284384 10.237059 0.000000 46 H 8.332397 7.915390 4.775613 7.386082 4.298246 47 H 13.104347 11.234559 4.719096 11.424078 2.460391 48 H 10.350178 10.114436 6.331449 8.976853 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865639 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217590653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674717868 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 4.66D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001115 -0.000001806 -0.000001158 2 9 0.000000657 -0.000000948 0.000000867 3 9 -0.000000497 0.000000923 0.000002172 4 8 -0.000000461 0.000000625 0.000000619 5 7 0.000000402 -0.000000455 0.000002191 6 7 0.000000092 -0.000000295 -0.000001276 7 7 0.000000005 0.000000407 0.000002426 8 7 0.000000551 -0.000000300 0.000003672 9 7 -0.000000674 0.000000811 -0.000002700 10 6 -0.000000078 0.000000078 0.000000275 11 6 0.000000007 -0.000000191 -0.000000514 12 6 0.000000350 -0.000000624 0.000001039 13 6 -0.000000238 0.000000248 0.000000950 14 6 -0.000000343 0.000000560 -0.000001097 15 6 0.000000379 -0.000000287 -0.000000946 16 6 0.000000171 -0.000000177 0.000000816 17 6 -0.000000553 0.000001002 0.000001350 18 6 0.000000332 -0.000000837 -0.000001581 19 6 0.000000226 -0.000000041 0.000001631 20 6 -0.000000700 0.000001302 0.000001562 21 6 0.000000315 -0.000000707 0.000002413 22 6 0.000000809 -0.000001152 -0.000001513 23 6 -0.000000656 0.000000667 0.000001755 24 6 0.000000195 -0.000000357 -0.000001746 25 6 -0.000000359 0.000000182 0.000002754 26 6 0.000000531 -0.000000765 -0.000002227 27 6 -0.000000288 0.000000392 -0.000001644 28 6 0.000000277 -0.000000466 -0.000002518 29 6 -0.000000549 0.000000703 -0.000001830 30 6 -0.000000282 0.000000235 -0.000002228 31 6 -0.000000358 0.000000626 -0.000002532 32 1 0.000000421 -0.000000602 -0.000000553 33 1 0.000000503 -0.000000690 0.000000734 34 1 0.000000821 -0.000001052 0.000000922 35 1 -0.000000650 0.000000905 -0.000001130 36 1 -0.000000519 0.000000776 -0.000000776 37 1 -0.000000260 0.000000313 -0.000001776 38 1 -0.000000509 0.000000691 0.000001030 39 1 -0.000000971 0.000001454 0.000001058 40 1 0.000000303 -0.000000448 0.000001568 41 1 -0.000001201 0.000001834 0.000001807 42 1 0.000000979 -0.000001215 0.000002509 43 1 0.000001179 -0.000001868 -0.000001792 44 1 -0.000000348 0.000000700 0.000003566 45 1 0.000000855 -0.000001302 -0.000002506 46 1 -0.000000535 0.000000692 -0.000001155 47 1 0.000000455 -0.000000790 -0.000002904 48 1 -0.000000899 0.000001251 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003672 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000061 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= 2.00D-11 DEPred=-2.67D-11 R=-7.51D-01 Trust test=-7.51D-01 RLast= 1.35D-04 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= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-7.82526367D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009174D-03 Quartic linear search produced a step of -0.71673. Iteration 1 RMS(Cart)= 0.00003316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 0.00000 -0.00000 0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 -0.00000 0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 -0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 -0.00000 0.00000 2.09134 A4 1.91243 -0.00000 -0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 -0.00000 0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 0.00000 -0.00000 0.00000 -0.00000 1.87901 A10 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 0.00000 1.92262 A13 1.90887 0.00000 -0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 -0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 -0.00000 0.00000 0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 0.00000 1.85766 A18 1.92562 -0.00000 -0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 -0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 -0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 -0.00000 0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A29 2.03453 0.00000 -0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 0.00000 1.92218 A31 1.92859 -0.00000 -0.00000 0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 -0.00000 -0.00000 0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 -0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 0.00000 2.12125 A38 2.17824 -0.00000 -0.00000 0.00000 -0.00000 2.17824 A39 2.08187 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1.92162 A58 2.10930 -0.00000 -0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 -0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 -0.00000 0.00000 -0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 -0.00000 0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 -0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 -0.00000 0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 -0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 0.00000 2.10816 A73 2.07322 -0.00000 -0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 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-0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 -0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.711591D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641755 2.626064 2 9 0 -3.561108 -1.002401 1.756599 3 9 0 -6.955652 -0.902760 -1.472368 4 8 0 -0.769954 0.268947 -1.209488 5 7 0 -2.130615 1.985611 0.760065 6 7 0 1.554261 -1.071635 0.258287 7 7 0 -1.849550 2.695016 -0.354480 8 7 0 -3.718481 3.485798 0.630260 9 7 0 8.607267 0.942457 -1.740267 10 6 0 -1.496285 -0.218682 -0.105504 11 6 0 -0.874465 -1.586277 0.302043 12 6 0 -1.374061 0.792763 1.062284 13 6 0 -2.971538 -0.418620 -0.465978 14 6 0 -0.802687 -2.538967 -0.892608 15 6 0 0.487235 -1.411446 0.912906 16 6 0 -3.933903 -0.794982 0.471496 17 6 0 -3.418635 -0.215439 -1.772592 18 6 0 2.653127 -0.967870 1.079330 19 6 0 -5.274815 -0.964050 0.165436 20 6 0 -4.753961 -0.374369 -2.131855 21 6 0 -3.251881 2.459109 1.323197 22 6 0 2.408397 -1.239994 2.402974 23 6 0 -5.662021 -0.746224 -1.150351 24 6 0 3.939743 -0.572674 0.493815 25 6 0 -2.830399 3.583199 -0.386466 26 6 0 5.137018 -0.648870 1.222023 27 6 0 3.977535 -0.103084 -0.828208 28 6 0 6.339013 -0.258811 0.653339 29 6 0 5.174326 0.288151 -1.408382 30 6 0 6.362760 0.213460 -0.667791 31 6 0 7.599854 0.615106 -1.259169 32 1 0 -1.534432 -2.011544 1.065253 33 1 0 -0.322351 1.061074 1.186849 34 1 0 -1.753681 0.384206 1.997445 35 1 0 -0.131602 -2.137468 -1.653281 36 1 0 -1.793623 -2.675191 -1.333735 37 1 0 -0.427015 -3.514975 -0.574563 38 1 0 -0.980844 1.219556 -1.284096 39 1 0 -2.686656 0.069163 -2.520300 40 1 0 -5.989028 -1.252761 0.927835 41 1 0 -5.091594 -0.214707 -3.150115 42 1 0 -3.676762 2.036311 2.222528 43 1 0 3.091391 -1.216004 3.240743 44 1 0 -2.896493 4.326358 -1.168945 45 1 0 5.135846 -1.027344 2.239271 46 1 0 3.050998 -0.047920 -1.389649 47 1 0 7.261726 -0.321995 1.221120 48 1 0 5.196959 0.653354 -2.430190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998515 3.459422 6.050407 2.945755 0.000000 6 N 2.562240 5.330734 8.685753 3.058348 4.814234 7 N 5.872966 4.588788 6.345545 2.789691 1.350728 8 N 7.093375 4.630047 5.844635 4.735675 2.188317 9 N 9.346144 12.809367 15.674216 9.416348 11.074383 10 C 3.816993 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813932 12 C 3.594293 2.913393 6.360301 2.408376 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121676 6.393142 2.825927 4.996651 15 C 1.749683 4.155504 7.832296 2.984761 4.291444 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251128 9.942034 4.299522 5.631090 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391096 4.115507 2.358297 4.139678 4.562307 21 C 5.881796 3.502215 5.730207 4.167885 1.341102 22 C 1.712962 6.009097 10.139893 5.042688 5.805714 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976361 7.618533 11.076302 5.078465 6.592796 25 C 7.018100 5.114136 6.190374 3.988367 2.087227 26 C 4.704354 8.721706 12.391807 6.453445 7.744184 27 C 4.966229 8.020045 10.981302 4.777282 6.647913 28 C 6.078595 9.989119 13.478925 7.367907 8.762615 29 C 6.285157 9.380321 12.188467 5.947637 7.806772 30 C 6.760331 10.287815 13.389302 7.153469 8.792993 31 C 8.185126 11.673828 14.635988 8.377110 10.031831 32 H 2.798064 2.367223 6.087574 3.310515 4.052878 33 H 3.247195 3.882278 7.411394 2.563248 2.075267 34 H 3.287761 2.290738 6.384073 3.356400 2.058564 35 H 4.398900 4.967612 6.937211 2.528889 5.178810 36 H 4.822856 3.933496 5.459604 3.119500 5.120609 37 H 3.893298 4.644339 7.088923 3.852117 5.911001 38 H 5.147895 4.565159 6.343343 0.976575 2.467268 39 H 6.424915 4.494973 4.501902 2.330642 3.839629 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343928 5.199874 2.600570 4.761988 5.375714 42 H 5.775825 3.076400 5.748175 4.832374 2.128835 43 H 2.450049 6.819388 11.102010 6.076151 6.608589 44 H 7.960995 6.115242 6.626652 4.581091 3.128377 45 H 4.437414 8.710373 12.648957 6.960803 8.004212 46 H 4.891119 7.384432 10.043437 3.838298 5.967046 47 H 6.783149 10.857413 14.481920 8.412191 9.682649 48 H 7.108836 9.847561 12.289218 6.102617 8.102221 6 7 8 9 10 6 N 0.000000 7 N 5.113616 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602347 10.692843 12.806719 0.000000 10 C 3.188370 2.945577 4.382086 10.300605 0.000000 11 C 2.483039 4.439739 5.824268 10.023411 1.556622 12 C 3.563349 2.419066 3.596580 10.368395 1.549739 13 C 4.629670 3.311498 4.123608 11.727961 1.531760 14 C 3.005466 5.364706 6.864311 10.069066 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499268 4.148114 4.289136 12.852686 2.570415 17 C 5.439415 3.597751 4.422981 12.081560 2.544528 18 C 1.375641 5.978850 7.786798 6.859392 4.379810 19 C 6.830555 5.038999 4.737022 14.141382 3.860864 20 C 6.781786 4.584298 4.858228 13.431671 3.839634 21 C 6.057985 2.199269 1.323619 12.341979 3.506261 22 C 2.314644 6.420123 7.938153 7.768882 4.752062 23 C 7.359679 5.197160 4.985773 14.380967 4.327050 24 C 2.448461 6.701740 8.668230 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816366 4.038948 26 C 3.734122 7.904370 9.791094 4.832196 6.778503 27 C 2.826803 6.481411 8.616023 4.833159 5.522533 28 C 4.869353 8.763182 10.732000 3.509612 7.872061 29 C 4.210899 7.499236 9.667627 3.510463 6.815528 30 C 5.062683 8.584773 10.678229 2.592191 7.890977 31 C 6.457318 9.717805 11.828590 1.163398 9.206840 32 H 3.327859 4.926119 5.931278 10.929370 2.141607 33 H 2.988703 2.716211 4.209843 9.397880 2.164734 34 H 4.010813 3.298573 3.917845 11.028661 2.202753 35 H 2.762649 5.290665 7.049921 9.266139 2.817750 36 H 4.039091 5.459046 6.746861 11.019581 2.762498 37 H 3.254075 6.374640 7.829187 10.141293 3.496985 38 H 3.749034 1.948286 4.036740 9.602955 1.929582 39 H 5.196859 3.505228 4.760681 11.354461 2.707596 40 H 7.575111 5.862129 5.262877 14.999653 4.724600 41 H 7.517906 5.176186 5.465383 13.819750 4.711254 42 H 6.393838 3.227006 2.153618 12.953672 3.906304 43 H 3.358371 7.254971 8.677323 7.739141 5.765310 44 H 7.140345 2.102550 2.149266 12.004736 4.873282 45 H 4.093167 8.329422 10.067595 5.636276 7.080754 46 H 2.450286 5.710573 7.898927 5.654725 4.728210 47 H 5.836452 9.726265 11.636725 3.489861 8.858520 48 H 4.844867 7.624320 9.842468 3.491385 7.138917 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834942 4.485681 17 C 3.557543 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395266 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857957 5.827530 20 C 4.737412 4.794627 2.440110 4.672663 6.149491 21 C 4.802084 2.524083 3.400156 5.990751 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064666 2.795423 5.185892 6.520192 24 C 4.923491 5.515803 6.979308 5.317812 3.577567 25 C 5.569848 3.465015 4.005097 6.469058 6.135270 26 C 6.153294 6.670680 8.285593 6.582115 4.722029 27 C 5.198003 5.745962 6.965658 5.365463 4.114059 28 C 7.343013 7.795162 9.378954 7.654603 5.969861 29 C 6.559490 7.017135 8.230598 6.631991 5.499620 30 C 7.520443 7.949035 9.357852 7.679195 6.297676 31 C 8.893681 9.271022 10.651389 8.982497 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904354 40 H 5.163488 5.049769 3.426916 5.645039 6.478224 41 H 5.619856 5.707833 3.426486 5.375243 7.004545 42 H 4.966314 2.862693 3.708381 6.236789 5.562464 43 H 4.949856 5.359206 7.150854 5.830838 3.498378 44 H 6.419630 4.447749 4.797354 7.182831 6.978976 45 H 6.339487 6.861266 8.568465 6.881850 4.849367 46 H 4.542865 5.128339 6.104222 4.615544 3.705919 47 H 8.284970 8.708888 10.371853 8.626563 6.868452 48 H 7.024474 7.442789 8.469452 6.967842 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617275 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432150 4.094499 6.831748 4.141339 4.714046 22 C 6.644804 7.241504 1.373309 8.007152 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876816 7.707785 1.467784 9.228710 9.083719 25 C 4.595899 4.086198 7.275290 5.192036 4.733795 26 C 9.103091 9.074954 2.508354 10.470052 10.447742 27 C 8.047286 7.457065 2.478026 9.345297 8.832446 28 C 10.288506 10.054786 3.777563 11.645446 11.437864 29 C 9.363063 8.615406 3.758024 10.640933 9.976634 30 C 10.408469 9.852931 4.267242 11.726635 11.228113 31 C 11.747813 11.061669 5.696007 13.049151 12.424065 32 H 2.755002 3.850920 4.315681 3.987153 4.823610 33 H 4.123103 4.469312 3.603005 5.447138 5.719568 34 H 2.910734 4.164712 4.700106 4.191950 5.160256 35 H 4.557899 3.809596 4.073063 5.580079 4.970287 36 H 3.372662 2.980544 5.339608 4.158632 3.833325 37 H 4.559701 4.612159 4.325550 5.527747 5.568755 38 H 3.982590 2.870656 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648177 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338929 4.593255 7.099260 3.973357 5.092385 43 H 7.563118 8.277385 2.219313 8.917085 9.545821 44 H 5.476804 4.611392 7.992614 5.951924 5.145310 45 H 9.243342 9.483322 2.740966 10.615398 10.832424 46 H 7.267104 6.483121 2.664670 8.519198 7.846962 47 H 11.230662 11.092511 4.655797 12.597285 12.474852 48 H 9.689691 8.684222 4.627762 10.909231 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711833 8.831851 0.000000 24 C 7.848505 2.536774 9.743063 0.000000 25 C 2.089060 7.647820 5.229293 7.992559 0.000000 26 C 8.946697 3.031410 11.056984 1.403410 9.163917 27 C 7.966042 3.767665 9.666356 1.403456 7.754468 28 C 9.991048 4.412899 12.145603 2.424964 9.996017 29 C 9.120062 4.950962 10.888660 2.425607 8.716494 30 C 10.072155 5.213359 12.072664 2.799705 9.795329 31 C 11.306154 6.618452 13.332006 4.228497 10.879401 32 H 4.796134 4.234464 4.852518 5.688891 5.923526 33 H 3.248883 3.772381 6.102533 4.616803 3.889311 34 H 2.646589 4.486131 5.144086 5.965869 4.132300 35 H 6.302705 4.869319 5.724861 4.861528 6.450920 36 H 5.962117 5.803427 4.326552 6.374324 6.414021 37 H 6.875394 4.699025 5.950026 5.372816 7.496380 38 H 3.673156 5.579501 5.078936 5.530392 3.132635 39 H 4.561117 7.205005 3.375561 7.307942 4.113680 40 H 4.628851 8.526016 2.163879 9.961495 5.923752 41 H 5.526695 9.388178 2.146381 9.745328 5.212950 42 H 1.080777 6.913458 4.802090 8.234464 3.148975 43 H 7.577634 1.081162 9.804317 2.946046 8.441362 44 H 3.134277 8.478487 5.777506 8.573179 1.081169 45 H 9.129540 2.740620 11.320888 2.164256 9.571450 46 H 7.305546 4.027153 8.744231 2.147713 6.984428 47 H 10.875702 5.078809 13.146372 3.409895 10.940104 48 H 9.419743 5.892395 11.023351 3.410798 8.786312 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.810999 6.132633 8.076687 7.510985 8.385686 33 H 5.721001 4.889247 6.811791 6.127486 6.989195 34 H 7.010724 6.408478 8.228717 7.720502 8.544545 35 H 6.183984 4.658806 7.121707 5.839219 6.976733 36 H 7.659743 6.338576 8.713617 7.572270 8.678385 37 H 6.511586 5.577221 7.608514 6.821587 7.746675 38 H 6.870218 5.151964 7.714890 6.226482 7.437781 39 H 8.702324 6.877811 9.572996 7.942251 9.238211 40 H 11.146306 10.185176 12.371090 11.508814 12.540435 41 H 11.132322 9.362307 12.046866 10.424759 11.728064 42 H 9.267897 8.513064 10.394502 9.725293 10.605128 43 H 2.929413 4.310476 4.261211 5.311823 5.293568 44 H 9.747149 8.184638 10.470867 9.027876 10.144006 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303206 3.305284 0.000000 34 H 9.906940 2.580052 1.778741 0.000000 35 H 8.216289 3.061734 4.281751 4.724170 0.000000 36 H 9.953342 2.502550 4.741061 4.523082 1.775829 37 H 9.053004 2.485091 4.904462 4.855809 1.774381 38 H 8.601998 4.033101 2.562089 3.473269 3.482402 39 H 10.377900 4.302692 4.507414 4.623821 3.485577 40 H 13.889911 4.520848 6.126349 4.664965 6.461758 41 H 12.858348 5.800979 6.571343 6.164230 5.526214 42 H 11.887140 4.723769 3.643596 2.545261 6.708986 43 H 6.627851 5.173381 4.588812 5.251779 5.931969 44 H 11.133500 6.856810 4.778917 5.183879 7.047003 45 H 4.583455 6.843944 5.938097 7.036798 6.643068 46 H 4.598774 5.559543 4.387219 5.894410 3.816366 47 H 2.672886 8.958307 7.709234 9.076286 8.137532 48 H 2.673323 8.039367 6.611504 8.245470 6.065133 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120404 4.662394 2.400291 0.000000 40 H 4.973875 6.189572 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736813 2.502194 4.302630 42 H 6.196085 7.014367 4.497941 5.229188 4.223837 43 H 6.849703 5.676355 6.556617 8.259970 9.370427 44 H 7.089793 8.242458 3.651737 4.471454 6.714673 45 H 7.968646 6.712034 7.407872 9.222114 11.204174 46 H 5.511445 4.978093 4.227693 5.849167 9.409806 47 H 9.698668 8.516827 8.751712 10.635861 13.286641 48 H 7.819825 7.242058 6.308674 7.905744 11.833677 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431055 7.577744 0.000000 44 H 5.418927 4.165960 9.274582 0.000000 45 H 11.589063 9.329969 2.284368 10.237017 0.000000 46 H 8.332398 7.915465 4.775623 7.386180 4.298246 47 H 13.104340 11.234543 4.719092 11.424054 2.460389 48 H 10.350176 10.114509 6.331460 8.976952 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215224945 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672352031 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3123. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2294 2029. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3123. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2619 2158. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001018 -0.000001490 -0.000001212 2 9 0.000000652 -0.000000940 0.000000770 3 9 -0.000000579 0.000000915 0.000002151 4 8 -0.000000468 0.000000653 0.000000477 5 7 0.000000346 -0.000000424 0.000001886 6 7 0.000000143 -0.000000175 -0.000001207 7 7 -0.000000144 0.000000153 0.000002324 8 7 0.000000291 -0.000000274 0.000003353 9 7 -0.000000667 0.000000829 -0.000002695 10 6 -0.000000070 0.000000075 0.000000484 11 6 0.000000104 -0.000000141 -0.000000539 12 6 0.000000440 -0.000000569 0.000000992 13 6 -0.000000185 0.000000281 0.000000910 14 6 -0.000000367 0.000000483 -0.000001090 15 6 0.000000255 -0.000000603 -0.000000894 16 6 0.000000243 -0.000000221 0.000001102 17 6 -0.000000623 0.000001031 0.000001247 18 6 0.000000508 -0.000000681 -0.000001429 19 6 0.000000061 -0.000000033 0.000001495 20 6 -0.000000793 0.000001262 0.000001591 21 6 0.000000613 -0.000000721 0.000002634 22 6 0.000000868 -0.000001355 -0.000001647 23 6 -0.000000448 0.000000710 0.000001771 24 6 0.000000151 -0.000000337 -0.000001794 25 6 -0.000000084 0.000000272 0.000003128 26 6 0.000000402 -0.000000835 -0.000002326 27 6 -0.000000318 0.000000426 -0.000001453 28 6 0.000000229 -0.000000528 -0.000002377 29 6 -0.000000682 0.000000699 -0.000001861 30 6 -0.000000304 0.000000243 -0.000002229 31 6 -0.000000204 0.000000664 -0.000002635 32 1 0.000000389 -0.000000579 -0.000000524 33 1 0.000000480 -0.000000691 0.000000759 34 1 0.000000763 -0.000001099 0.000000897 35 1 -0.000000644 0.000000916 -0.000001132 36 1 -0.000000533 0.000000761 -0.000000799 37 1 -0.000000256 0.000000308 -0.000001791 38 1 -0.000000469 0.000000734 0.000001066 39 1 -0.000000947 0.000001452 0.000001075 40 1 0.000000339 -0.000000449 0.000001597 41 1 -0.000001188 0.000001832 0.000001832 42 1 0.000000875 -0.000001223 0.000002578 43 1 0.000001199 -0.000001872 -0.000001846 44 1 -0.000000374 0.000000690 0.000003560 45 1 0.000000863 -0.000001351 -0.000002511 46 1 -0.000000504 0.000000722 -0.000001174 47 1 0.000000500 -0.000000807 -0.000002908 48 1 -0.000000882 0.000001290 -0.000001605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000028 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -2.36D-11 DEPred=-2.71D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 1.07D-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 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-8.26332564D-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= 2.05009170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 -0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55250 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 -0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 -0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 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2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 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1.20811 D48 -3.05335 -0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 -0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17978 0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88129 0.00000 0.00000 -0.00000 -0.00000 1.88129 D64 -1.24755 0.00000 0.00000 0.00000 0.00000 -1.24755 D65 -2.23666 0.00000 0.00000 -0.00000 -0.00000 -2.23666 D66 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0.00000 0.00000 0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 0.00000 0.00000 0.00000 0.00000 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00000 -0.00000 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96455 0.00000 0.00000 0.00003 0.00003 -2.96453 D90 0.17930 0.00000 0.00000 0.00003 0.00003 0.17933 D91 0.19231 0.00000 0.00000 0.00003 0.00003 0.19234 D92 -2.94703 0.00000 0.00000 0.00003 0.00003 -2.94700 D93 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 -0.00000 -0.00000 -0.00207 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000112 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.686775D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641750 2.626067 2 9 0 -3.561106 -1.002399 1.756601 3 9 0 -6.955654 -0.902762 -1.472363 4 8 0 -0.769954 0.268938 -1.209492 5 7 0 -2.130612 1.985611 0.760056 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849547 2.695011 -0.354493 8 7 0 -3.718472 3.485804 0.630250 9 7 0 8.607265 0.942468 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874466 -1.586280 0.302046 12 6 0 -1.374059 0.792763 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802689 -2.538974 -0.892602 15 6 0 0.487235 -1.411447 0.912908 16 6 0 -3.933903 -0.794982 0.471499 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274815 -0.964050 0.165439 20 6 0 -4.753963 -0.374375 -2.131853 21 6 0 -3.251874 2.459116 1.323189 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583199 -0.386478 26 6 0 5.137021 -0.648899 1.222014 27 6 0 3.977528 -0.103051 -0.828196 28 6 0 6.339015 -0.258838 0.653331 29 6 0 5.174319 0.288186 -1.408369 30 6 0 6.362758 0.213466 -0.667788 31 6 0 7.599852 0.615114 -1.259165 32 1 0 -1.534432 -2.011543 1.065258 33 1 0 -0.322349 1.061073 1.186843 34 1 0 -1.753681 0.384210 1.997441 35 1 0 -0.131603 -2.137478 -1.653276 36 1 0 -1.793624 -2.675199 -1.333729 37 1 0 -0.427017 -3.514981 -0.574553 38 1 0 -0.980844 1.219548 -1.284104 39 1 0 -2.686658 0.069155 -2.520301 40 1 0 -5.989028 -1.252759 0.927841 41 1 0 -5.091597 -0.214715 -3.150113 42 1 0 -3.676755 2.036322 2.222523 43 1 0 3.091390 -1.215994 3.240745 44 1 0 -2.896485 4.326355 -1.168959 45 1 0 5.135852 -1.027400 2.239252 46 1 0 3.050988 -0.047866 -1.389629 47 1 0 7.261733 -0.322045 1.221103 48 1 0 5.196949 0.653413 -2.430168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998514 3.459424 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685753 3.058348 4.814231 7 N 5.872965 4.588790 6.345544 2.789691 1.350727 8 N 7.093373 4.630054 5.844642 4.735677 2.188316 9 N 9.346143 12.809364 15.674217 9.416347 11.074373 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371544 2.395309 3.813933 12 C 3.594292 2.913394 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952531 4.121675 6.393144 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750859 3.594156 18 C 2.537152 6.251125 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881794 3.502221 5.730211 4.167886 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618530 11.076302 5.078465 6.592791 25 C 7.018098 5.114141 6.190378 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453449 7.744194 27 C 4.966228 8.020038 10.981301 4.777275 6.647889 28 C 6.078595 9.989119 13.478926 7.367911 8.762622 29 C 6.285156 9.380314 12.188466 5.947630 7.806750 30 C 6.760330 10.287812 13.389302 7.153468 8.792985 31 C 8.185126 11.673825 14.635989 8.377110 10.031822 32 H 2.798064 2.367221 6.087574 3.310515 4.052878 33 H 3.247193 3.882278 7.411394 2.563250 2.075267 34 H 3.287760 2.290737 6.384071 3.356400 2.058563 35 H 4.398900 4.967611 6.937213 2.528889 5.178810 36 H 4.822857 3.933496 5.459607 3.119500 5.120610 37 H 3.893298 4.644337 7.088925 3.852117 5.911001 38 H 5.147895 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839627 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375712 42 H 5.775823 3.076408 5.748180 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960994 6.115247 6.626657 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960810 8.004234 46 H 4.891117 7.384422 10.043435 3.838283 5.967006 47 H 6.783150 10.857416 14.481923 8.412197 9.682664 48 H 7.108834 9.847552 12.289216 6.102607 8.102187 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692833 12.806705 0.000000 10 C 3.188369 2.945577 4.382089 10.300603 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563347 2.419066 3.596581 10.368388 1.549739 13 C 4.629670 3.311498 4.123613 11.727961 1.531760 14 C 3.005468 5.364706 6.864315 10.069071 2.546435 15 C 1.297128 4.891815 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289143 12.852685 2.570415 17 C 5.439416 3.597749 4.422985 12.081561 2.544528 18 C 1.375641 5.978847 7.786793 6.859392 4.379810 19 C 6.830554 5.039000 4.737030 14.141381 3.860864 20 C 6.781787 4.584296 4.858234 13.431672 3.839634 21 C 6.057982 2.199269 1.323620 12.341966 3.506264 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985779 14.380968 4.327049 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816353 4.038950 26 C 3.734120 7.904381 9.791104 4.832196 6.778506 27 C 2.826806 6.481385 8.615995 4.833160 5.522525 28 C 4.869351 8.763190 10.732005 3.509613 7.872063 29 C 4.210901 7.499211 9.667599 3.510463 6.815521 30 C 5.062683 8.584765 10.678217 2.592191 7.890975 31 C 6.457319 9.717796 11.828576 1.163398 9.206838 32 H 3.327859 4.926119 5.931281 10.929371 2.141607 33 H 2.988700 2.716212 4.209842 9.397873 2.164734 34 H 4.010812 3.298573 3.917844 11.028656 2.202753 35 H 2.762650 5.290664 7.049924 9.266145 2.817750 36 H 4.039092 5.459047 6.746867 11.019586 2.762498 37 H 3.254077 6.374640 7.829191 10.141300 3.496985 38 H 3.749033 1.948285 4.036741 9.602952 1.929583 39 H 5.196860 3.505225 4.760683 11.354463 2.707596 40 H 7.575110 5.862130 5.262886 14.999651 4.724600 41 H 7.517907 5.176184 5.465387 13.819752 4.711254 42 H 6.393836 3.227006 2.153618 12.953660 3.906306 43 H 3.358371 7.254968 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004721 4.873284 45 H 4.093162 8.329445 10.067620 5.636277 7.080759 46 H 2.450292 5.710528 7.898882 5.654725 4.728197 47 H 5.836449 9.726282 11.636740 3.489862 8.858524 48 H 4.844871 7.624281 9.842426 3.491386 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834942 4.485680 17 C 3.557544 3.637756 1.395858 3.607818 4.888575 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857958 5.827529 20 C 4.737413 4.794626 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397269 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185894 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153292 6.670688 8.285595 6.582107 4.722027 27 C 5.198005 5.745944 6.965653 5.365477 4.114060 28 C 7.343011 7.795167 9.378955 7.654598 5.969860 29 C 6.559492 7.017119 8.230594 6.632003 5.499622 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271017 10.651388 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417080 2.704774 3.783054 3.728840 39 H 3.740341 3.883478 2.130571 3.605701 4.904355 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708386 6.236793 5.562464 43 H 4.949856 5.359203 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797358 7.182833 6.978975 45 H 6.339482 6.861283 8.568469 6.881834 4.849363 46 H 4.542870 5.128309 6.104213 4.615569 3.705922 47 H 8.284967 8.708899 10.371857 8.626553 6.868450 48 H 7.024478 7.442765 8.469445 6.967862 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094502 6.831744 4.141345 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083720 25 C 4.595904 4.086201 7.275287 5.192041 4.733799 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047280 7.457062 2.478026 9.345293 8.832445 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363058 8.615404 3.758024 10.640929 9.976633 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696008 13.049150 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823610 33 H 4.123103 4.469312 3.603001 5.447138 5.719568 34 H 2.910733 4.164710 4.700105 4.191948 5.160253 35 H 4.557900 3.809598 4.073064 5.580080 4.970290 36 H 3.372663 2.980547 5.339609 4.158633 3.833328 37 H 4.559701 4.612161 4.325552 5.527748 5.568757 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338936 4.593258 7.099257 3.973364 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476809 4.611395 7.992610 5.951929 5.145314 45 H 9.243345 9.483324 2.740965 10.615400 10.832426 46 H 7.267096 6.483116 2.664671 8.519192 7.846959 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689684 8.684218 4.627762 10.909226 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848499 2.536774 9.743062 0.000000 25 C 2.089060 7.647817 5.229297 7.992552 0.000000 26 C 8.946706 3.031411 11.056985 1.403410 9.163928 27 C 7.966016 3.767662 9.666353 1.403456 7.754440 28 C 9.991053 4.412899 12.145605 2.424964 9.996023 29 C 9.120037 4.950959 10.888658 2.425607 8.716466 30 C 10.072144 5.213358 12.072664 2.799705 9.795318 31 C 11.306143 6.618451 13.332007 4.228497 10.879389 32 H 4.796137 4.234464 4.852518 5.688891 5.923528 33 H 3.248881 3.772378 6.102532 4.616798 3.889311 34 H 2.646589 4.486131 5.144083 5.965867 4.132300 35 H 6.302707 4.869319 5.724863 4.861530 6.450922 36 H 5.962122 5.803427 4.326554 6.374325 6.414025 37 H 6.875397 4.699026 5.950027 5.372818 7.496383 38 H 3.673157 5.579501 5.078936 5.530390 3.132636 39 H 4.561118 7.205006 3.375561 7.307942 4.113681 40 H 4.628858 8.526014 2.163880 9.961493 5.923757 41 H 5.526697 9.388178 2.146381 9.745329 5.212953 42 H 1.080777 6.913454 4.802095 8.234458 3.148975 43 H 7.577628 1.081162 9.804315 2.946044 8.441357 44 H 3.134277 8.478483 5.777511 8.573172 1.081169 45 H 9.129563 2.740623 11.320889 2.164255 9.571475 46 H 7.305506 4.027150 8.744227 2.147713 6.984381 47 H 10.875716 5.078811 13.146374 3.409895 10.940120 48 H 9.419706 5.892392 11.023348 3.410798 8.786269 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721011 4.889224 6.811797 6.127466 6.989189 34 H 7.010732 6.408463 8.228722 7.720488 8.544541 35 H 6.183977 4.658821 7.121702 5.839233 6.976737 36 H 7.659736 6.338589 8.713612 7.572282 8.678389 37 H 6.511575 5.577241 7.608506 6.821605 7.746680 38 H 6.870225 5.151948 7.714896 6.226468 7.437778 39 H 8.702326 6.877809 9.572999 7.942250 9.238213 40 H 11.146306 10.185172 12.371090 11.508809 12.540433 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267905 8.513040 10.394507 9.725269 10.605118 43 H 2.929416 4.310471 4.261212 5.311818 5.293565 44 H 9.747160 8.184608 10.470874 9.027846 10.143994 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305283 0.000000 34 H 9.906935 2.580052 1.778741 0.000000 35 H 8.216294 3.061734 4.281751 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523082 1.775829 37 H 9.053011 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033102 2.562091 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623819 3.485580 40 H 13.889910 4.520847 6.126348 4.664963 6.461758 41 H 12.858350 5.800980 6.571343 6.164228 5.526217 42 H 11.887129 4.723772 3.643594 2.545260 6.708989 43 H 6.627848 5.173381 4.588808 5.251778 5.931969 44 H 11.133487 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843939 5.938118 7.036816 6.643052 46 H 4.598775 5.559548 4.387181 5.894385 3.816396 47 H 2.672886 8.958304 7.709247 9.076297 8.137522 48 H 2.673323 8.039371 6.611476 8.245450 6.065155 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120408 4.662397 2.400290 0.000000 40 H 4.973876 6.189572 6.007238 4.954067 0.000000 41 H 4.497762 6.267661 4.736812 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229189 4.223845 43 H 6.849704 5.676357 6.556615 8.259970 9.370425 44 H 7.089797 8.242460 3.651738 4.471455 6.714679 45 H 7.968631 6.712010 7.407886 9.222117 11.204175 46 H 5.511467 4.978128 4.227664 5.849162 9.409799 47 H 9.698659 8.516812 8.751722 10.635865 13.286643 48 H 7.819844 7.242086 6.308653 7.905741 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418930 4.165960 9.274577 0.000000 45 H 11.589065 9.329990 2.284378 10.237042 0.000000 46 H 8.332396 7.915428 4.775617 7.386132 4.298246 47 H 13.104343 11.234556 4.719095 11.424071 2.460390 48 H 10.350176 10.114474 6.331454 8.976905 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8216111387 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7673238520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 503. Iteration 1 A*A^-1 deviation from orthogonality is 4.30D-15 for 1334 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2445 947. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000985 -0.000001646 -0.000001144 2 9 0.000000672 -0.000000963 0.000000853 3 9 -0.000000487 0.000000919 0.000002178 4 8 -0.000000412 0.000000681 0.000000516 5 7 0.000000420 -0.000000470 0.000001988 6 7 0.000000080 -0.000000253 -0.000001152 7 7 -0.000000031 0.000000340 0.000002259 8 7 0.000000435 -0.000000318 0.000003454 9 7 -0.000000617 0.000000841 -0.000002723 10 6 0.000000016 0.000000084 0.000000366 11 6 0.000000091 -0.000000196 -0.000000506 12 6 0.000000405 -0.000000611 0.000001021 13 6 -0.000000165 0.000000280 0.000000965 14 6 -0.000000356 0.000000517 -0.000001094 15 6 0.000000419 -0.000000373 -0.000000994 16 6 0.000000089 -0.000000225 0.000001034 17 6 -0.000000700 0.000001024 0.000001145 18 6 0.000000311 -0.000000709 -0.000001636 19 6 0.000000107 -0.000000031 0.000001504 20 6 -0.000000797 0.000001259 0.000001637 21 6 0.000000377 -0.000000655 0.000002611 22 6 0.000000890 -0.000001306 -0.000001560 23 6 -0.000000515 0.000000711 0.000001724 24 6 0.000000174 -0.000000355 -0.000001788 25 6 -0.000000217 0.000000203 0.000003018 26 6 0.000000539 -0.000000752 -0.000002278 27 6 -0.000000259 0.000000407 -0.000001622 28 6 0.000000293 -0.000000413 -0.000002662 29 6 -0.000000410 0.000000692 -0.000001711 30 6 -0.000000208 0.000000269 -0.000002286 31 6 -0.000000672 0.000000514 -0.000002397 32 1 0.000000374 -0.000000596 -0.000000531 33 1 0.000000479 -0.000000674 0.000000734 34 1 0.000000787 -0.000001108 0.000000929 35 1 -0.000000646 0.000000919 -0.000001128 36 1 -0.000000541 0.000000768 -0.000000796 37 1 -0.000000265 0.000000325 -0.000001781 38 1 -0.000000473 0.000000697 0.000001095 39 1 -0.000000951 0.000001438 0.000001080 40 1 0.000000335 -0.000000447 0.000001582 41 1 -0.000001185 0.000001831 0.000001841 42 1 0.000000911 -0.000001225 0.000002558 43 1 0.000001233 -0.000001883 -0.000001783 44 1 -0.000000355 0.000000673 0.000003569 45 1 0.000000839 -0.000001328 -0.000002473 46 1 -0.000000520 0.000000694 -0.000001153 47 1 0.000000432 -0.000000787 -0.000002908 48 1 -0.000000909 0.000001237 -0.000001559 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003569 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000039 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 3.96D-11 DEPred=-4.69D-12 R=-8.44D+00 Trust test=-8.44D+00 RLast= 6.23D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-3.26257837D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003669 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 -0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 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2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 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0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76639 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19207 -0.00000 0.00000 -0.00001 -0.00001 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00000 -0.00000 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00000 -0.00000 1.22560 D32 -3.00741 -0.00000 0.00000 -0.00000 -0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 -0.00000 -3.00153 D34 -0.84478 -0.00000 0.00000 -0.00000 -0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00000 -0.00000 1.20540 D36 1.17421 -0.00000 0.00000 -0.00000 -0.00000 1.17421 D37 -2.95222 0.00000 0.00000 -0.00000 -0.00000 -2.95222 D38 -0.90204 -0.00000 0.00000 -0.00000 -0.00000 -0.90205 D39 1.23886 0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 -0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 0.00000 0.00000 0.00000 0.00000 -0.88420 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 0.00000 0.00000 -3.05334 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15974 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95168 0.00000 0.00000 0.00000 0.00000 -0.95167 D53 2.17977 0.00000 0.00000 0.00000 0.00000 2.17978 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 0.00000 0.00000 -1.05220 D58 3.13276 0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 0.00000 0.00000 0.00000 0.00000 1.03981 D60 -3.12131 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00001 -0.00001 1.88128 D64 -1.24755 -0.00000 0.00000 -0.00001 -0.00001 -1.24755 D65 -2.23666 -0.00000 0.00000 -0.00001 -0.00001 -2.23667 D66 0.91769 -0.00000 0.00000 -0.00001 -0.00001 0.91768 D67 -0.15295 -0.00000 0.00000 -0.00001 -0.00001 -0.15296 D68 3.00140 -0.00000 0.00000 -0.00001 -0.00001 3.00139 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 -0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01875 0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 -0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00005 -0.00005 -2.96458 D90 0.17933 -0.00000 0.00000 -0.00005 -0.00005 0.17927 D91 0.19234 -0.00000 0.00000 -0.00006 -0.00006 0.19228 D92 -2.94700 -0.00000 0.00000 -0.00006 -0.00006 -2.94705 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.762889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626063 2 9 0 -3.561111 -1.002409 1.756594 3 9 0 -6.955648 -0.902759 -1.472381 4 8 0 -0.769952 0.268957 -1.209480 5 7 0 -2.130622 1.985609 0.760078 6 7 0 1.554263 -1.071636 0.258285 7 7 0 -1.849556 2.695020 -0.354463 8 7 0 -3.718492 3.485791 0.630277 9 7 0 8.607272 0.942436 -1.740277 10 6 0 -1.496285 -0.218679 -0.105501 11 6 0 -0.874464 -1.586275 0.302041 12 6 0 -1.374065 0.792761 1.062293 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802685 -2.538959 -0.892615 15 6 0 0.487236 -1.411443 0.912904 16 6 0 -3.933904 -0.794985 0.471491 17 6 0 -3.418632 -0.215430 -1.772593 18 6 0 2.653128 -0.967867 1.079329 19 6 0 -5.274815 -0.964054 0.165427 20 6 0 -4.753956 -0.374361 -2.131860 21 6 0 -3.251890 2.459100 1.323210 22 6 0 2.408396 -1.239983 2.402974 23 6 0 -5.662018 -0.746222 -1.150360 24 6 0 3.939745 -0.572674 0.493813 25 6 0 -2.830409 3.583200 -0.386447 26 6 0 5.137016 -0.648839 1.222032 27 6 0 3.977542 -0.103119 -0.828223 28 6 0 6.339011 -0.258786 0.653346 29 6 0 5.174334 0.288110 -1.408399 30 6 0 6.362764 0.213449 -0.667798 31 6 0 7.599859 0.615089 -1.259177 32 1 0 -1.534430 -2.011545 1.065249 33 1 0 -0.322356 1.061073 1.186860 34 1 0 -1.753685 0.384200 1.997451 35 1 0 -0.131600 -2.137456 -1.653286 36 1 0 -1.793620 -2.675182 -1.333743 37 1 0 -0.427011 -3.514968 -0.574574 38 1 0 -0.980846 1.219566 -1.284086 39 1 0 -2.686652 0.069176 -2.520299 40 1 0 -5.989029 -1.252771 0.927823 41 1 0 -5.091587 -0.214695 -3.150120 42 1 0 -3.676771 2.036296 2.222538 43 1 0 3.091388 -1.215991 3.240744 44 1 0 -2.896503 4.326362 -1.168922 45 1 0 5.135840 -1.027283 2.239291 46 1 0 3.051009 -0.047979 -1.389672 47 1 0 7.261721 -0.321945 1.221135 48 1 0 5.196972 0.653284 -2.430216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998506 3.459421 6.050407 2.945755 0.000000 6 N 2.562240 5.330738 8.685753 3.058349 4.814241 7 N 5.872958 4.588787 6.345544 2.789692 1.350728 8 N 7.093366 4.630044 5.844632 4.735675 2.188317 9 N 9.346144 12.809374 15.674214 9.416350 11.074401 10 C 3.816988 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594285 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121675 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251131 9.942034 4.299519 5.631092 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562308 21 C 5.881788 3.502212 5.730205 4.167885 1.341102 22 C 1.712961 6.009098 10.139893 5.042680 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618538 11.076302 5.078464 6.592803 25 C 7.018091 5.114134 6.190370 3.988367 2.087228 26 C 4.704354 8.721707 12.391806 6.453438 7.744176 27 C 4.966231 8.020055 10.981303 4.777290 6.647943 28 C 6.078596 9.989121 13.478923 7.367902 8.762612 29 C 6.285158 9.380331 12.188467 5.947644 7.806803 30 C 6.760332 10.287821 13.389301 7.153470 8.793007 31 C 8.185127 11.673834 14.635986 8.377112 10.031847 32 H 2.798066 2.367223 6.087575 3.310515 4.052877 33 H 3.247185 3.882279 7.411394 2.563247 2.075267 34 H 3.287754 2.290739 6.384075 3.356400 2.058564 35 H 4.398903 4.967611 6.937207 2.528890 5.178811 36 H 4.822860 3.933493 5.459600 3.119502 5.120608 37 H 3.893305 4.644338 7.088920 3.852117 5.911001 38 H 5.147888 4.565158 6.343341 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330643 3.839630 40 H 6.968558 2.577660 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375714 42 H 5.775817 3.076396 5.748174 4.832374 2.128835 43 H 2.450048 6.819389 11.102009 6.076143 6.608580 44 H 7.960987 6.115240 6.626648 4.581092 3.128377 45 H 4.437414 8.710371 12.648956 6.960793 8.004189 46 H 4.891120 7.384446 10.043439 3.838315 5.967093 47 H 6.783149 10.857413 14.481918 8.412183 9.682637 48 H 7.108838 9.847574 12.289219 6.102629 8.102265 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602346 10.692862 12.806742 0.000000 10 C 3.188373 2.945577 4.382085 10.300610 0.000000 11 C 2.483039 4.439740 5.824268 10.023410 1.556622 12 C 3.563357 2.419066 3.596580 10.368408 1.549739 13 C 4.629672 3.311498 4.123606 11.727964 1.531760 14 C 3.005463 5.364707 6.864310 10.069058 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148113 4.289133 12.852690 2.570415 17 C 5.439415 3.597751 4.422979 12.081559 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379810 19 C 6.830556 5.038998 4.737019 14.141384 3.860864 20 C 6.781785 4.584297 4.858226 13.431668 3.839634 21 C 6.057993 2.199269 1.323619 12.342000 3.506261 22 C 2.314644 6.420115 7.938146 7.768883 4.752057 23 C 7.359680 5.197159 4.985770 14.380967 4.327050 24 C 2.448461 6.701747 8.668238 5.391895 5.480412 25 C 6.427171 1.323615 1.353480 11.816388 4.038948 26 C 3.734124 7.904361 9.791086 4.832195 6.778500 27 C 2.826801 6.481444 8.616057 4.833159 5.522542 28 C 4.869354 8.763178 10.731997 3.509612 7.872060 29 C 4.210897 7.499269 9.667664 3.510463 6.815537 30 C 5.062682 8.584788 10.678246 2.592191 7.890980 31 C 6.457318 9.717822 11.828611 1.163398 9.206844 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988712 2.716211 4.209844 9.397897 2.164734 34 H 4.010820 3.298573 3.917845 11.028675 2.202754 35 H 2.762645 5.290666 7.049920 9.266131 2.817750 36 H 4.039088 5.459047 6.746859 11.019573 2.762498 37 H 3.254070 6.374641 7.829186 10.141282 3.496985 38 H 3.749039 1.948287 4.036740 9.602964 1.929582 39 H 5.196858 3.505229 4.760680 11.354459 2.707597 40 H 7.575114 5.862128 5.262874 14.999657 4.724600 41 H 7.517905 5.176186 5.465381 13.819745 4.711254 42 H 6.393845 3.227006 2.153619 12.953693 3.906302 43 H 3.358371 7.254961 8.677314 7.739144 5.765305 44 H 7.140352 2.102550 2.149266 12.004759 4.873282 45 H 4.093170 8.329398 10.067570 5.636275 7.080747 46 H 2.450281 5.710625 7.898979 5.654725 4.728225 47 H 5.836453 9.726251 11.636711 3.489861 8.858516 48 H 4.844865 7.624369 9.842521 3.491385 7.138930 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888819 3.853587 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858883 4.277796 2.217103 19 C 4.446225 4.371112 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400155 5.990750 5.397270 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979309 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135270 26 C 6.153296 6.670674 8.285591 6.582121 4.722030 27 C 5.198000 5.745985 6.965663 5.365448 4.114057 28 C 7.343014 7.795160 9.378952 7.654606 5.969862 29 C 6.559487 7.017159 8.230604 6.631976 5.499619 30 C 7.520442 7.949046 9.357853 7.679189 6.297675 31 C 8.893680 9.271035 10.651391 8.982490 7.708058 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845378 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219211 3.069577 35 H 2.163088 4.183810 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966312 2.862692 3.708379 6.236787 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419630 4.447749 4.797353 7.182830 6.978976 45 H 6.339492 6.861250 8.568461 6.881865 4.849371 46 H 4.542860 5.128377 6.104231 4.615517 3.705916 47 H 8.284972 8.708880 10.371850 8.626571 6.868453 48 H 7.024470 7.442822 8.469460 6.967820 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831751 4.141337 4.714044 22 C 6.644804 7.241500 1.373309 8.007152 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707783 1.467784 9.228712 9.083718 25 C 4.595896 4.086196 7.275293 5.192033 4.733793 26 C 9.103090 9.074950 2.508354 10.470052 10.447739 27 C 8.047292 7.457066 2.478027 9.345301 8.832446 28 C 10.288506 10.054782 3.777564 11.645446 11.437860 29 C 9.363070 8.615407 3.758024 10.640937 9.976633 30 C 10.408472 9.852929 4.267242 11.726637 11.228111 31 C 11.747817 11.061668 5.696008 13.049153 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603008 5.447138 5.719568 34 H 2.910736 4.164714 4.700110 4.191951 5.160257 35 H 4.557897 3.809593 4.073062 5.580076 4.970284 36 H 3.372659 2.980542 5.339608 4.158628 3.833322 37 H 4.559699 4.612157 4.325549 5.527745 5.568753 38 H 3.982589 2.870653 4.855550 5.030651 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338927 4.593254 7.099264 3.973355 5.092384 43 H 7.563117 8.277381 2.219313 8.917085 9.545818 44 H 5.476802 4.611390 7.992616 5.951921 5.145307 45 H 9.243340 9.483317 2.740967 10.615396 10.832420 46 H 7.267114 6.483125 2.664670 8.519205 7.846964 47 H 11.230661 11.092506 4.655797 12.597283 12.474847 48 H 9.689700 8.684225 4.627762 10.909237 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848514 2.536775 9.743063 0.000000 25 C 2.089060 7.647813 5.229290 7.992567 0.000000 26 C 8.946690 3.031409 11.056982 1.403410 9.163908 27 C 7.966073 3.767667 9.666358 1.403456 7.754502 28 C 9.991046 4.412899 12.145601 2.424965 9.996013 29 C 9.120095 4.950964 10.888661 2.425607 8.716531 30 C 10.072171 5.213361 12.072664 2.799706 9.795346 31 C 11.306173 6.618453 13.332006 4.228497 10.879422 32 H 4.796132 4.234465 4.852520 5.688891 5.923525 33 H 3.248883 3.772374 6.102533 4.616811 3.889312 34 H 2.646589 4.486127 5.144087 5.965876 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450919 36 H 5.962114 5.803429 4.326548 6.374321 6.414020 37 H 6.875392 4.699030 5.950023 5.372811 7.496379 38 H 3.673156 5.579494 5.078934 5.530394 3.132635 39 H 4.561117 7.205000 3.375561 7.307939 4.113679 40 H 4.628849 8.526018 2.163879 9.961498 5.923749 41 H 5.526694 9.388174 2.146381 9.745324 5.212948 42 H 1.080777 6.913453 4.802089 8.234472 3.148975 43 H 7.577626 1.081162 9.804315 2.946047 8.441352 44 H 3.134277 8.478479 5.777502 8.573187 1.081169 45 H 9.129518 2.740617 11.320886 2.164256 9.571425 46 H 7.305594 4.027156 8.744235 2.147713 6.984482 47 H 10.875691 5.078808 13.146369 3.409895 10.940089 48 H 9.419790 5.892397 11.023353 3.410798 8.786367 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811001 6.132631 8.076688 7.510982 8.385685 33 H 5.720994 4.889276 6.811789 6.127515 6.989209 34 H 7.010720 6.408500 8.228716 7.720524 8.544557 35 H 6.183991 4.658788 7.121710 5.839201 6.976726 36 H 7.659749 6.338562 8.713620 7.572256 8.678380 37 H 6.511596 5.577198 7.608519 6.821564 7.746666 38 H 6.870211 5.151982 7.714886 6.226500 7.437788 39 H 8.702319 6.877811 9.572991 7.942251 9.238208 40 H 11.146307 10.185182 12.371091 11.508819 12.540438 41 H 11.132318 9.362305 12.046861 10.424756 11.728060 42 H 9.267891 8.513093 10.394501 9.725324 10.605144 43 H 2.929411 4.310481 4.261211 5.311827 5.293571 44 H 9.747139 8.184673 10.470862 9.027914 10.144023 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303221 3.305283 0.000000 34 H 9.906953 2.580052 1.778741 0.000000 35 H 8.216281 3.061735 4.281753 4.724171 0.000000 36 H 9.953336 2.502549 4.741061 4.523081 1.775829 37 H 9.052994 2.485091 4.904463 4.855809 1.774381 38 H 8.602006 4.033101 2.562089 3.473270 3.482402 39 H 10.377897 4.302693 4.507414 4.623822 3.485574 40 H 13.889915 4.520849 6.126350 4.664967 6.461755 41 H 12.858344 5.800980 6.571343 6.164232 5.526210 42 H 11.887159 4.723766 3.643596 2.545260 6.708984 43 H 6.627854 5.173382 4.588803 5.251773 5.931971 44 H 11.133522 6.856809 4.778918 5.183879 7.047003 45 H 4.583454 6.843949 5.938076 7.036784 6.643083 46 H 4.598774 5.559539 4.387266 5.894443 3.816334 47 H 2.672886 8.958310 7.709224 9.076279 8.137540 48 H 2.673323 8.039363 6.611544 8.245500 6.065107 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120405 4.662393 2.400290 0.000000 40 H 4.973871 6.189570 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736811 2.502193 4.302630 42 H 6.196081 7.014365 4.497941 5.229187 4.223835 43 H 6.849706 5.676361 6.556609 8.259964 9.370429 44 H 7.089792 8.242458 3.651738 4.471453 6.714669 45 H 7.968660 6.712058 7.407858 9.222108 11.204173 46 H 5.511420 4.978054 4.227727 5.849170 9.409813 47 H 9.698676 8.516840 8.751702 10.635855 13.286641 48 H 7.819803 7.242025 6.308702 7.905746 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418924 4.165960 9.274572 0.000000 45 H 11.589060 9.329947 2.284360 10.236990 0.000000 46 H 8.332397 7.915509 4.775629 7.386237 4.298247 47 H 13.104334 11.234532 4.719090 11.424038 2.460389 48 H 10.350174 10.114552 6.331466 8.977010 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214597345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671724365 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3037 1642. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3004. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2758 1651. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000920 -0.000001231 -0.000001200 2 9 0.000000647 -0.000000939 0.000000773 3 9 -0.000000682 0.000000905 0.000002126 4 8 -0.000000490 0.000000680 0.000000363 5 7 0.000000118 -0.000000304 0.000001894 6 7 0.000000045 -0.000000080 -0.000001120 7 7 -0.000000113 0.000000017 0.000002090 8 7 0.000000125 -0.000000406 0.000003262 9 7 -0.000000678 0.000000831 -0.000002685 10 6 -0.000000058 0.000000037 0.000000608 11 6 0.000000153 -0.000000192 -0.000000566 12 6 0.000000496 -0.000000568 0.000000955 13 6 -0.000000180 0.000000316 0.000000847 14 6 -0.000000394 0.000000464 -0.000001086 15 6 0.000000327 -0.000000754 -0.000000970 16 6 0.000000267 -0.000000223 0.000001147 17 6 -0.000000643 0.000001053 0.000001242 18 6 0.000000426 -0.000000550 -0.000001446 19 6 -0.000000036 -0.000000024 0.000001423 20 6 -0.000000846 0.000001231 0.000001620 21 6 0.000000776 -0.000000743 0.000002765 22 6 0.000000965 -0.000001606 -0.000001578 23 6 -0.000000254 0.000000734 0.000001807 24 6 0.000000219 -0.000000338 -0.000001795 25 6 0.000000114 0.000000359 0.000003354 26 6 0.000000457 -0.000000787 -0.000002296 27 6 -0.000000363 0.000000391 -0.000001500 28 6 0.000000196 -0.000000515 -0.000002457 29 6 -0.000000548 0.000000710 -0.000001790 30 6 -0.000000251 0.000000268 -0.000002253 31 6 -0.000000295 0.000000629 -0.000002618 32 1 0.000000388 -0.000000581 -0.000000504 33 1 0.000000469 -0.000000665 0.000000761 34 1 0.000000737 -0.000001134 0.000000884 35 1 -0.000000648 0.000000922 -0.000001122 36 1 -0.000000531 0.000000750 -0.000000807 37 1 -0.000000256 0.000000310 -0.000001801 38 1 -0.000000423 0.000000759 0.000001085 39 1 -0.000000931 0.000001440 0.000001103 40 1 0.000000369 -0.000000450 0.000001615 41 1 -0.000001188 0.000001830 0.000001841 42 1 0.000000839 -0.000001178 0.000002554 43 1 0.000001243 -0.000001891 -0.000001877 44 1 -0.000000385 0.000000686 0.000003539 45 1 0.000000833 -0.000001380 -0.000002516 46 1 -0.000000519 0.000000743 -0.000001166 47 1 0.000000492 -0.000000821 -0.000002908 48 1 -0.000000906 0.000001297 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003539 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000042 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= -3.96D-11 DEPred=-1.76D-11 R= 2.24D+00 Trust test= 2.24D+00 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.00805982D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-1.571182D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626067 2 9 0 -3.561107 -1.002402 1.756600 3 9 0 -6.955654 -0.902762 -1.472365 4 8 0 -0.769954 0.268940 -1.209491 5 7 0 -2.130614 1.985610 0.760057 6 7 0 1.554260 -1.071635 0.258288 7 7 0 -1.849549 2.695012 -0.354490 8 7 0 -3.718473 3.485805 0.630253 9 7 0 8.607266 0.942464 -1.740264 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874465 -1.586279 0.302046 12 6 0 -1.374061 0.792763 1.062280 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538972 -0.892603 15 6 0 0.487235 -1.411445 0.912908 16 6 0 -3.933903 -0.794984 0.471497 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274815 -0.964051 0.165438 20 6 0 -4.753963 -0.374373 -2.131854 21 6 0 -3.251875 2.459115 1.323192 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746227 -1.150349 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830393 3.583200 -0.386474 26 6 0 5.137021 -0.648892 1.222016 27 6 0 3.977530 -0.103058 -0.828199 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174321 0.288178 -1.408372 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615111 -1.259166 32 1 0 -1.534432 -2.011543 1.065257 33 1 0 -0.322351 1.061073 1.186846 34 1 0 -1.753683 0.384209 1.997441 35 1 0 -0.131603 -2.137476 -1.653277 36 1 0 -1.793623 -2.675198 -1.333730 37 1 0 -0.427015 -3.514980 -0.574555 38 1 0 -0.980844 1.219550 -1.284102 39 1 0 -2.686658 0.069158 -2.520301 40 1 0 -5.989028 -1.252762 0.927838 41 1 0 -5.091596 -0.214712 -3.150114 42 1 0 -3.676756 2.036321 2.222525 43 1 0 3.091391 -1.215994 3.240744 44 1 0 -2.896486 4.326357 -1.168955 45 1 0 5.135851 -1.027388 2.239255 46 1 0 3.050990 -0.047878 -1.389634 47 1 0 7.261732 -0.322035 1.221106 48 1 0 5.196952 0.653399 -2.430173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330733 8.685754 3.058348 4.814232 7 N 5.872964 4.588791 6.345544 2.789691 1.350727 8 N 7.093371 4.630056 5.844644 4.735678 2.188316 9 N 9.346143 12.809365 15.674217 9.416348 11.074377 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594291 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618674 3.615665 2.750859 3.594155 18 C 2.537152 6.251126 9.942034 4.299522 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881793 3.502223 5.730212 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618531 11.076302 5.078465 6.592793 25 C 7.018097 5.114143 6.190379 3.988369 2.087227 26 C 4.704354 8.721707 12.391808 6.453448 7.744193 27 C 4.966228 8.020040 10.981301 4.777277 6.647896 28 C 6.078595 9.989119 13.478926 7.367910 8.762622 29 C 6.285156 9.380316 12.188466 5.947632 7.806756 30 C 6.760330 10.287813 13.389303 7.153469 8.792988 31 C 8.185126 11.673826 14.635989 8.377110 10.031826 32 H 2.798064 2.367220 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058563 35 H 4.398901 4.967610 6.937213 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119501 5.120610 37 H 3.893300 4.644336 7.088925 3.852117 5.911001 38 H 5.147894 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839626 40 H 6.968554 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775822 3.076410 5.748182 4.832377 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608587 44 H 7.960992 6.115249 6.626658 4.581093 3.128377 45 H 4.437414 8.710376 12.648958 6.960809 8.004231 46 H 4.891118 7.384425 10.043436 3.838287 5.967015 47 H 6.783149 10.857416 14.481922 8.412196 9.682663 48 H 7.108835 9.847555 12.289217 6.102610 8.102196 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692837 12.806709 0.000000 10 C 3.188370 2.945576 4.382090 10.300604 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368392 1.549739 13 C 4.629670 3.311497 4.123614 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069069 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289145 12.852686 2.570415 17 C 5.439416 3.597749 4.422986 12.081561 2.544528 18 C 1.375640 5.978848 7.786794 6.859392 4.379810 19 C 6.830554 5.039000 4.737032 14.141382 3.860864 20 C 6.781787 4.584295 4.858235 13.431672 3.839634 21 C 6.057984 2.199269 1.323620 12.341970 3.506265 22 C 2.314645 6.420121 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985781 14.380968 4.327049 24 C 2.448461 6.701737 8.668225 5.391895 5.480410 25 C 6.427161 1.323615 1.353480 11.816356 4.038951 26 C 3.734120 7.904380 9.791102 4.832196 6.778506 27 C 2.826806 6.481392 8.616002 4.833160 5.522527 28 C 4.869352 8.763189 10.732005 3.509613 7.872063 29 C 4.210901 7.499218 9.667606 3.510463 6.815523 30 C 5.062683 8.584768 10.678220 2.592191 7.890976 31 C 6.457319 9.717800 11.828580 1.163398 9.206839 32 H 3.327859 4.926118 5.931282 10.929370 2.141607 33 H 2.988701 2.716212 4.209842 9.397877 2.164734 34 H 4.010813 3.298573 3.917844 11.028660 2.202753 35 H 2.762649 5.290664 7.049925 9.266143 2.817750 36 H 4.039091 5.459047 6.746868 11.019584 2.762498 37 H 3.254076 6.374640 7.829192 10.141298 3.496985 38 H 3.749033 1.948285 4.036742 9.602953 1.929583 39 H 5.196860 3.505224 4.760684 11.354463 2.707596 40 H 7.575111 5.862130 5.262888 14.999652 4.724600 41 H 7.517907 5.176183 5.465388 13.819752 4.711254 42 H 6.393837 3.227006 2.153618 12.953664 3.906307 43 H 3.358371 7.254969 8.677317 7.739139 5.765309 44 H 7.140343 2.102550 2.149265 12.004725 4.873284 45 H 4.093163 8.329441 10.067614 5.636276 7.080758 46 H 2.450291 5.710539 7.898892 5.654725 4.728200 47 H 5.836450 9.726279 11.636737 3.489862 8.858524 48 H 4.844870 7.624291 9.842436 3.491385 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149491 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469061 6.135270 26 C 6.153292 6.670687 8.285595 6.582109 4.722028 27 C 5.198005 5.745949 6.965654 5.365474 4.114060 28 C 7.343011 7.795167 9.378955 7.654598 5.969860 29 C 6.559492 7.017124 8.230596 6.632000 5.499621 30 C 7.520444 7.949032 9.357851 7.679198 6.297676 31 C 8.893682 9.271020 10.651389 8.982500 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966318 2.862693 3.708387 6.236794 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419633 4.447750 4.797359 7.182834 6.978976 45 H 6.339483 6.861281 8.568468 6.881836 4.849364 46 H 4.542869 5.128317 6.104216 4.615564 3.705922 47 H 8.284967 8.708898 10.371856 8.626554 6.868450 48 H 7.024478 7.442772 8.469447 6.967857 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432158 4.094503 6.831745 4.141347 4.714050 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467783 9.228710 9.083720 25 C 4.595905 4.086202 7.275287 5.192043 4.733799 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047282 7.457063 2.478026 9.345294 8.832445 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363060 8.615405 3.758024 10.640931 9.976633 30 C 10.408468 9.852931 4.267242 11.726634 11.228114 31 C 11.747813 11.061670 5.696008 13.049151 12.424066 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603003 5.447137 5.719567 34 H 2.910732 4.164709 4.700107 4.191947 5.160252 35 H 4.557899 3.809598 4.073064 5.580079 4.970290 36 H 3.372662 2.980547 5.339609 4.158632 3.833328 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870655 4.855549 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593260 7.099258 3.973366 5.092390 43 H 7.563117 8.277385 2.219312 8.917084 9.545821 44 H 5.476810 4.611396 7.992610 5.951931 5.145314 45 H 9.243345 9.483324 2.740965 10.615400 10.832425 46 H 7.267098 6.483117 2.664671 8.519194 7.846960 47 H 11.230665 11.092514 4.655797 12.597287 12.474854 48 H 9.689686 8.684219 4.627762 10.909228 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848501 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229299 7.992554 0.000000 26 C 8.946705 3.031411 11.056985 1.403410 9.163926 27 C 7.966023 3.767663 9.666354 1.403456 7.754446 28 C 9.991053 4.412899 12.145605 2.424964 9.996023 29 C 9.120044 4.950960 10.888659 2.425607 8.716473 30 C 10.072148 5.213358 12.072665 2.799705 9.795321 31 C 11.306146 6.618451 13.332007 4.228497 10.879393 32 H 4.796137 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772379 6.102532 4.616801 3.889311 34 H 2.646589 4.486132 5.144082 5.965869 4.132300 35 H 6.302708 4.869320 5.724862 4.861529 6.450922 36 H 5.962123 5.803427 4.326554 6.374325 6.414026 37 H 6.875398 4.699026 5.950028 5.372817 7.496383 38 H 3.673158 5.579500 5.078936 5.530390 3.132637 39 H 4.561119 7.205006 3.375561 7.307942 4.113681 40 H 4.628860 8.526015 2.163880 9.961494 5.923759 41 H 5.526698 9.388179 2.146381 9.745329 5.212953 42 H 1.080777 6.913455 4.802097 8.234460 3.148975 43 H 7.577629 1.081162 9.804316 2.946045 8.441357 44 H 3.134277 8.478483 5.777512 8.573174 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571469 46 H 7.305515 4.027151 8.744228 2.147713 6.984392 47 H 10.875714 5.078810 13.146374 3.409895 10.940117 48 H 9.419716 5.892392 11.023349 3.410798 8.786280 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721010 4.889231 6.811798 6.127473 6.989192 34 H 7.010733 6.408468 8.228723 7.720493 8.544544 35 H 6.183978 4.658817 7.121702 5.839229 6.976736 36 H 7.659737 6.338586 8.713613 7.572279 8.678388 37 H 6.511576 5.577236 7.608507 6.821600 7.746678 38 H 6.870223 5.151952 7.714895 6.226472 7.437779 39 H 8.702326 6.877810 9.572999 7.942250 9.238213 40 H 11.146307 10.185173 12.371091 11.508811 12.540434 41 H 11.132324 9.362307 12.046868 10.424760 11.728066 42 H 9.267904 8.513046 10.394507 9.725275 10.605121 43 H 2.929415 4.310472 4.261211 5.311819 5.293566 44 H 9.747158 8.184615 10.470873 9.027853 10.143997 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303203 3.305283 0.000000 34 H 9.906939 2.580051 1.778741 0.000000 35 H 8.216293 3.061734 4.281752 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053008 2.485091 4.904462 4.855809 1.774381 38 H 8.601996 4.033102 2.562091 3.473269 3.482402 39 H 10.377901 4.302693 4.507414 4.623818 3.485580 40 H 13.889911 4.520847 6.126348 4.664962 6.461757 41 H 12.858350 5.800981 6.571342 6.164227 5.526217 42 H 11.887133 4.723773 3.643594 2.545260 6.708990 43 H 6.627849 5.173382 4.588809 5.251780 5.931969 44 H 11.133491 6.856813 4.778917 5.183879 7.047006 45 H 4.583455 6.843940 5.938115 7.036814 6.643055 46 H 4.598775 5.559548 4.387192 5.894392 3.816389 47 H 2.672886 8.958304 7.709246 9.076297 8.137524 48 H 2.673323 8.039371 6.611485 8.245457 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973875 6.189572 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736812 2.502194 4.302630 42 H 6.196092 7.014372 4.497943 5.229190 4.223847 43 H 6.849704 5.676357 6.556615 8.259970 9.370426 44 H 7.089798 8.242461 3.651739 4.471455 6.714680 45 H 7.968633 6.712014 7.407883 9.222117 11.204175 46 H 5.511463 4.978120 4.227670 5.849163 9.409801 47 H 9.698661 8.516814 8.751720 10.635864 13.286643 48 H 7.819839 7.242079 6.308658 7.905742 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418931 4.165960 9.274577 0.000000 45 H 11.589065 9.329986 2.284375 10.237037 0.000000 46 H 8.332397 7.915437 4.775618 7.386143 4.298246 47 H 13.104342 11.234554 4.719094 11.424068 2.460390 48 H 10.350176 10.114483 6.331455 8.976917 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214901258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672028489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1300 817. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2394. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000990 -0.000001774 -0.000001059 2 9 0.000000677 -0.000000961 0.000000874 3 9 -0.000000479 0.000000922 0.000002179 4 8 -0.000000398 0.000000652 0.000000555 5 7 0.000000369 -0.000000600 0.000002251 6 7 0.000000127 -0.000000302 -0.000001126 7 7 0.000000144 0.000000432 0.000002169 8 7 0.000000620 -0.000000418 0.000003560 9 7 -0.000000688 0.000000810 -0.000002694 10 6 -0.000000018 0.000000069 0.000000306 11 6 0.000000000 -0.000000174 -0.000000507 12 6 0.000000408 -0.000000677 0.000000989 13 6 -0.000000197 0.000000279 0.000001005 14 6 -0.000000331 0.000000544 -0.000001112 15 6 0.000000543 -0.000000273 -0.000001080 16 6 0.000000086 -0.000000204 0.000000924 17 6 -0.000000664 0.000001015 0.000001203 18 6 0.000000183 -0.000000763 -0.000001795 19 6 0.000000177 -0.000000034 0.000001572 20 6 -0.000000748 0.000001277 0.000001605 21 6 0.000000222 -0.000000492 0.000002450 22 6 0.000000892 -0.000001208 -0.000001506 23 6 -0.000000604 0.000000690 0.000001732 24 6 0.000000218 -0.000000357 -0.000001752 25 6 -0.000000499 0.000000247 0.000002993 26 6 0.000000472 -0.000000769 -0.000002250 27 6 -0.000000315 0.000000385 -0.000001594 28 6 0.000000295 -0.000000456 -0.000002507 29 6 -0.000000536 0.000000687 -0.000001801 30 6 -0.000000330 0.000000234 -0.000002246 31 6 -0.000000328 0.000000634 -0.000002551 32 1 0.000000379 -0.000000601 -0.000000529 33 1 0.000000514 -0.000000669 0.000000734 34 1 0.000000796 -0.000001091 0.000000935 35 1 -0.000000657 0.000000905 -0.000001114 36 1 -0.000000531 0.000000773 -0.000000781 37 1 -0.000000263 0.000000322 -0.000001772 38 1 -0.000000491 0.000000703 0.000001089 39 1 -0.000000954 0.000001443 0.000001071 40 1 0.000000323 -0.000000447 0.000001571 41 1 -0.000001197 0.000001832 0.000001825 42 1 0.000000968 -0.000001226 0.000002513 43 1 0.000001219 -0.000001867 -0.000001769 44 1 -0.000000321 0.000000658 0.000003566 45 1 0.000000847 -0.000001307 -0.000002493 46 1 -0.000000508 0.000000687 -0.000001140 47 1 0.000000474 -0.000000780 -0.000002908 48 1 -0.000000888 0.000001249 -0.000001584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003566 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000059 Search for a local minimum. Step number 254 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 254 DE= 1.27D-11 DEPred=-1.57D-11 R=-8.10D-01 Trust test=-8.10D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-6.97516536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 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3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 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 0.000049 0.000004 NO Predicted change in Energy=-3.113094D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641739 2.626062 2 9 0 -3.561113 -1.002416 1.756590 3 9 0 -6.955645 -0.902759 -1.472391 4 8 0 -0.769951 0.268966 -1.209474 5 7 0 -2.130628 1.985607 0.760089 6 7 0 1.554265 -1.071635 0.258283 7 7 0 -1.849564 2.695025 -0.354449 8 7 0 -3.718505 3.485784 0.630290 9 7 0 8.607279 0.942416 -1.740285 10 6 0 -1.496286 -0.218675 -0.105499 11 6 0 -0.874462 -1.586271 0.302039 12 6 0 -1.374069 0.792760 1.062299 13 6 0 -2.971537 -0.418615 -0.465980 14 6 0 -0.802682 -2.538951 -0.892620 15 6 0 0.487238 -1.411440 0.912902 16 6 0 -3.933904 -0.794987 0.471487 17 6 0 -3.418629 -0.215423 -1.772594 18 6 0 2.653129 -0.967863 1.079328 19 6 0 -5.274814 -0.964057 0.165420 20 6 0 -4.753953 -0.374355 -2.131864 21 6 0 -3.251900 2.459092 1.323220 22 6 0 2.408396 -1.239975 2.402974 23 6 0 -5.662015 -0.746222 -1.150367 24 6 0 3.939747 -0.572674 0.493811 25 6 0 -2.830420 3.583200 -0.386431 26 6 0 5.137014 -0.648816 1.222039 27 6 0 3.977549 -0.103147 -0.828234 28 6 0 6.339010 -0.258768 0.653352 29 6 0 5.174342 0.288076 -1.408412 30 6 0 6.362768 0.213439 -0.667802 31 6 0 7.599864 0.615074 -1.259183 32 1 0 -1.534428 -2.011545 1.065246 33 1 0 -0.322360 1.061075 1.186868 34 1 0 -1.753688 0.384195 1.997456 35 1 0 -0.131598 -2.137446 -1.653290 36 1 0 -1.793617 -2.675176 -1.333748 37 1 0 -0.427006 -3.514961 -0.574582 38 1 0 -0.980848 1.219575 -1.284077 39 1 0 -2.686648 0.069187 -2.520297 40 1 0 -5.989029 -1.252778 0.927814 41 1 0 -5.091582 -0.214686 -3.150124 42 1 0 -3.676781 2.036283 2.222546 43 1 0 3.091387 -1.215981 3.240744 44 1 0 -2.896515 4.326366 -1.168904 45 1 0 5.135835 -1.027236 2.239306 46 1 0 3.051019 -0.048025 -1.389689 47 1 0 7.261717 -0.321908 1.221147 48 1 0 5.196984 0.653229 -2.430237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998499 3.459419 6.050406 2.945756 0.000000 6 N 2.562240 5.330742 8.685754 3.058350 4.814248 7 N 5.872950 4.588785 6.345542 2.789694 1.350728 8 N 7.093359 4.630039 5.844627 4.735675 2.188317 9 N 9.346146 12.809381 15.674215 9.416355 11.074419 10 C 3.816984 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110418 6.371544 2.395308 3.813933 12 C 3.594278 2.913393 6.360301 2.408375 1.444506 13 C 4.996789 2.372391 4.137678 2.423330 2.826775 14 C 3.952538 4.121674 6.393138 2.825928 4.996651 15 C 1.749683 4.155509 7.832297 2.984756 4.291446 16 C 5.232140 1.354063 3.594606 3.737409 3.326680 17 C 6.231267 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251135 9.942034 4.299517 5.631096 19 C 6.550696 2.338817 2.347631 4.868724 4.352018 20 C 7.391093 4.115507 2.358297 4.139678 4.562307 21 C 5.881781 3.502208 5.730202 4.167885 1.341102 22 C 1.712961 6.009100 10.139893 5.042675 5.805703 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618542 11.076302 5.078464 6.592812 25 C 7.018084 5.114130 6.190365 3.988368 2.087228 26 C 4.704354 8.721708 12.391805 6.453434 7.744173 27 C 4.966232 8.020064 10.981304 4.777297 6.647970 28 C 6.078596 9.989123 13.478922 7.367900 8.762613 29 C 6.285159 9.380340 12.188468 5.947652 7.806830 30 C 6.760333 10.287828 13.389301 7.153473 8.793022 31 C 8.185128 11.673841 14.635987 8.377116 10.031865 32 H 2.798067 2.367224 6.087577 3.310515 4.052876 33 H 3.247176 3.882279 7.411394 2.563246 2.075267 34 H 3.287746 2.290740 6.384077 3.356400 2.058564 35 H 4.398906 4.967610 6.937204 2.528891 5.178812 36 H 4.822862 3.933491 5.459598 3.119504 5.120608 37 H 3.893310 4.644337 7.088919 3.852118 5.911001 38 H 5.147883 4.565157 6.343340 0.976575 2.467269 39 H 6.424909 4.494973 4.501902 2.330643 3.839630 40 H 6.968560 2.577660 2.611099 5.841445 5.040092 41 H 8.343925 5.199874 2.600570 4.761988 5.375714 42 H 5.775810 3.076391 5.748171 4.832373 2.128834 43 H 2.450048 6.819390 11.102009 6.076137 6.608575 44 H 7.960979 6.115236 6.626642 4.581093 3.128377 45 H 4.437413 8.710369 12.648955 6.960786 8.004174 46 H 4.891122 7.384458 10.043442 3.838329 5.967133 47 H 6.783149 10.857414 14.481917 8.412179 9.682632 48 H 7.108839 9.847585 12.289221 6.102641 8.102303 6 7 8 9 10 6 N 0.000000 7 N 5.113631 0.000000 8 N 6.979296 2.255649 0.000000 9 N 7.602347 10.692882 12.806767 0.000000 10 C 3.188376 2.945578 4.382084 10.300615 0.000000 11 C 2.483039 4.439741 5.824266 10.023410 1.556622 12 C 3.563363 2.419066 3.596580 10.368422 1.549739 13 C 4.629673 3.311497 4.123603 11.727968 1.531760 14 C 3.005460 5.364708 6.864308 10.069052 2.546435 15 C 1.297128 4.891817 6.461497 8.860875 2.528674 16 C 5.499272 4.148111 4.289128 12.852695 2.570415 17 C 5.439415 3.597751 4.422976 12.081560 2.544528 18 C 1.375640 5.978855 7.786805 6.859393 4.379811 19 C 6.830558 5.038996 4.737013 14.141388 3.860864 20 C 6.781785 4.584296 4.858222 13.431669 3.839634 21 C 6.057999 2.199269 1.323619 12.342021 3.506260 22 C 2.314644 6.420111 7.938143 7.768885 4.752055 23 C 7.359680 5.197158 4.985765 14.380968 4.327050 24 C 2.448461 6.701755 8.668248 5.391895 5.480414 25 C 6.427178 1.323615 1.353480 11.816413 4.038947 26 C 3.734125 7.904357 9.791082 4.832196 6.778499 27 C 2.826799 6.481472 8.616088 4.833160 5.522550 28 C 4.869355 8.763178 10.731999 3.509612 7.872060 29 C 4.210896 7.499299 9.667697 3.510464 6.815545 30 C 5.062682 8.584804 10.678266 2.592191 7.890985 31 C 6.457318 9.717841 11.828633 1.163398 9.206849 32 H 3.327859 4.926119 5.931274 10.929369 2.141607 33 H 2.988720 2.716211 4.209844 9.397912 2.164734 34 H 4.010825 3.298573 3.917844 11.028688 2.202754 35 H 2.762643 5.290668 7.049919 9.266125 2.817750 36 H 4.039086 5.459048 6.746856 11.019567 2.762498 37 H 3.254065 6.374642 7.829184 10.141271 3.496985 38 H 3.749042 1.948289 4.036741 9.602974 1.929582 39 H 5.196857 3.505229 4.760679 11.354459 2.707597 40 H 7.575116 5.862126 5.262868 14.999661 4.724600 41 H 7.517904 5.176185 5.465378 13.819743 4.711254 42 H 6.393851 3.227006 2.153619 12.953714 3.906301 43 H 3.358371 7.254955 8.677309 7.739147 5.765302 44 H 7.140359 2.102550 2.149266 12.004785 4.873281 45 H 4.093173 8.329381 10.067553 5.636275 7.080742 46 H 2.450278 5.710670 7.899024 5.654725 4.728239 47 H 5.836455 9.726244 11.636705 3.489861 8.858513 48 H 4.844863 7.624412 9.842568 3.491386 7.138941 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888573 18 C 3.664766 4.395272 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857953 5.827532 20 C 4.737412 4.794627 2.440110 4.672659 6.149490 21 C 4.802082 2.524083 3.400152 5.990748 5.397271 22 C 3.912928 4.498495 6.152170 4.781140 2.437327 23 C 5.073050 5.064666 2.795423 5.185888 6.520193 24 C 4.923491 5.515816 6.979310 5.317807 3.577567 25 C 5.569848 3.465016 4.005092 6.469057 6.135271 26 C 6.153297 6.670672 8.285589 6.582126 4.722031 27 C 5.197998 5.746006 6.965669 5.365435 4.114056 28 C 7.343015 7.795161 9.378952 7.654608 5.969863 29 C 6.559486 7.017179 8.230609 6.631964 5.499618 30 C 7.520442 7.949057 9.357856 7.679184 6.297676 31 C 8.893680 9.271048 10.651394 8.982484 7.708059 32 H 1.094942 2.808889 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862896 4.219210 3.069578 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704771 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478228 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966310 2.862692 3.708377 6.236784 5.562465 43 H 4.949855 5.359194 7.150849 5.830842 3.498378 44 H 6.419630 4.447750 4.797350 7.182830 6.978977 45 H 6.339495 6.861238 8.568458 6.881877 4.849373 46 H 4.542856 5.128408 6.104240 4.615495 3.705914 47 H 8.284974 8.708876 10.371848 8.626577 6.868454 48 H 7.024468 7.442850 8.469468 6.967802 6.133608 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750250 0.000000 19 C 1.385749 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094990 2.428283 0.000000 21 C 3.432144 4.094496 6.831756 4.141333 4.714042 22 C 6.644805 7.241498 1.373309 8.007153 8.521343 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595893 4.086194 7.275297 5.192028 4.733789 26 C 9.103090 9.074948 2.508354 10.470052 10.447737 27 C 8.047299 7.457068 2.478027 9.345306 8.832447 28 C 10.288507 10.054780 3.777564 11.645447 11.437859 29 C 9.363076 8.615410 3.758024 10.640942 9.976634 30 C 10.408476 9.852929 4.267243 11.726640 11.228110 31 C 11.747822 11.061668 5.696008 13.049157 12.424063 32 H 2.755005 3.850922 4.315681 3.987156 4.823613 33 H 4.123104 4.469312 3.603012 5.447138 5.719567 34 H 2.910737 4.164715 4.700113 4.191953 5.160258 35 H 4.557895 3.809590 4.073061 5.580074 4.970280 36 H 3.372657 2.980542 5.339607 4.158625 3.833321 37 H 4.559699 4.612157 4.325548 5.527744 5.568752 38 H 3.982588 2.870652 4.855550 5.030650 4.182783 39 H 3.354582 1.084370 6.522729 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846172 2.167109 8.856415 3.404110 1.084593 42 H 3.338923 4.593253 7.099268 3.973351 5.092382 43 H 7.563117 8.277378 2.219314 8.917085 9.545816 44 H 5.476798 4.611387 7.992619 5.951916 5.145303 45 H 9.243338 9.483314 2.740967 10.615395 10.832418 46 H 7.267123 6.483130 2.664670 8.519212 7.846967 47 H 11.230660 11.092503 4.655798 12.597283 12.474845 48 H 9.689709 8.684229 4.627762 10.909244 10.008301 21 22 23 24 25 21 C 0.000000 22 C 6.847475 0.000000 23 C 4.711828 8.831849 0.000000 24 C 7.848523 2.536775 9.743063 0.000000 25 C 2.089060 7.647809 5.229285 7.992576 0.000000 26 C 8.946687 3.031408 11.056981 1.403410 9.163904 27 C 7.966101 3.767668 9.666360 1.403456 7.754533 28 C 9.991048 4.412899 12.145601 2.424965 9.996015 29 C 9.120125 4.950965 10.888664 2.425607 8.716565 30 C 10.072188 5.213362 12.072665 2.799706 9.795365 31 C 11.306193 6.618455 13.332007 4.228498 10.879444 32 H 4.796130 4.234465 4.852521 5.688891 5.923524 33 H 3.248884 3.772370 6.102533 4.616820 3.889312 34 H 2.646589 4.486125 5.144089 5.965882 4.132301 35 H 6.302703 4.869322 5.724854 4.861523 6.450920 36 H 5.962112 5.803430 4.326546 6.374319 6.414019 37 H 6.875391 4.699033 5.950023 5.372807 7.496379 38 H 3.673157 5.579490 5.078933 5.530398 3.132637 39 H 4.561116 7.204997 3.375561 7.307937 4.113678 40 H 4.628845 8.526020 2.163879 9.961501 5.923744 41 H 5.526692 9.388172 2.146381 9.745323 5.212944 42 H 1.080777 6.913450 4.802086 8.234481 3.148975 43 H 7.577622 1.081162 9.804315 2.946048 8.441347 44 H 3.134276 8.478475 5.777497 8.573196 1.081169 45 H 9.129502 2.740615 11.320885 2.164256 9.571407 46 H 7.305635 4.027158 8.744239 2.147713 6.984529 47 H 10.875685 5.078808 13.146368 3.409895 10.940083 48 H 9.419832 5.892399 11.023357 3.410798 8.786415 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811002 6.132629 8.076689 7.510981 8.385685 33 H 5.720991 4.889302 6.811790 6.127540 6.989223 34 H 7.010718 6.408519 8.228717 7.720543 8.544567 35 H 6.183996 4.658774 7.121713 5.839188 6.976721 36 H 7.659753 6.338551 8.713622 7.572244 8.678375 37 H 6.511602 5.577179 7.608521 6.821545 7.746657 38 H 6.870207 5.151998 7.714885 6.226517 7.437796 39 H 8.702315 6.877812 9.572988 7.942252 9.238208 40 H 11.146308 10.185187 12.371093 11.508825 12.540442 41 H 11.132315 9.362304 12.046858 10.424755 11.728058 42 H 9.267888 8.513119 10.394503 9.725351 10.605160 43 H 2.929409 4.310484 4.261210 5.311831 5.293573 44 H 9.747134 8.184705 10.470864 9.027950 10.144043 45 H 1.085374 3.406666 2.133876 3.877806 3.390563 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303236 3.305283 0.000000 34 H 9.906965 2.580051 1.778741 0.000000 35 H 8.216276 3.061735 4.281755 4.724171 0.000000 36 H 9.953331 2.502549 4.741062 4.523081 1.775829 37 H 9.052984 2.485091 4.904464 4.855809 1.774381 38 H 8.602015 4.033101 2.562089 3.473270 3.482403 39 H 10.377897 4.302694 4.507413 4.623823 3.485572 40 H 13.889919 4.520851 6.126350 4.664968 6.461752 41 H 12.858342 5.800982 6.571342 6.164233 5.526207 42 H 11.887178 4.723763 3.643597 2.545260 6.708982 43 H 6.627856 5.173382 4.588798 5.251770 5.931973 44 H 11.133545 6.856808 4.778918 5.183879 7.047003 45 H 4.583454 6.843953 5.938061 7.036772 6.643096 46 H 4.598775 5.559536 4.387304 5.894470 3.816308 47 H 2.672886 8.958311 7.709218 9.076275 8.137547 48 H 2.673324 8.039361 6.611577 8.245526 6.065088 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662393 2.400288 0.000000 40 H 4.973868 6.189569 6.007235 4.954067 0.000000 41 H 4.497756 6.267655 4.736809 2.502193 4.302630 42 H 6.196077 7.014362 4.497941 5.229186 4.223831 43 H 6.849707 5.676365 6.556603 8.259961 9.370430 44 H 7.089791 8.242457 3.651739 4.471452 6.714664 45 H 7.968671 6.712075 7.407847 9.222104 11.204173 46 H 5.511401 4.978022 4.227755 5.849174 9.409820 47 H 9.698682 8.516848 8.751697 10.635851 13.286642 48 H 7.819786 7.241998 6.308727 7.905749 11.833692 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431048 7.577734 0.000000 44 H 5.418920 4.165960 9.274566 0.000000 45 H 11.589057 9.329932 2.284353 10.236972 0.000000 46 H 8.332397 7.915546 4.775633 7.386285 4.298247 47 H 13.104331 11.234527 4.719088 11.424031 2.460388 48 H 10.350173 10.114590 6.331470 8.977061 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865646 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213464636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670591553 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2400. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3580. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2391 720. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000908 -0.000001139 -0.000001286 2 9 0.000000644 -0.000000936 0.000000740 3 9 -0.000000679 0.000000904 0.000002129 4 8 -0.000000496 0.000000697 0.000000288 5 7 0.000000199 -0.000000266 0.000001712 6 7 0.000000107 -0.000000039 -0.000001096 7 7 -0.000000234 -0.000000033 0.000002117 8 7 -0.000000003 -0.000000271 0.000003105 9 7 -0.000000599 0.000000862 -0.000002721 10 6 -0.000000013 0.000000046 0.000000724 11 6 0.000000213 -0.000000183 -0.000000555 12 6 0.000000491 -0.000000507 0.000000959 13 6 -0.000000102 0.000000320 0.000000823 14 6 -0.000000405 0.000000436 -0.000001072 15 6 0.000000126 -0.000000854 -0.000000900 16 6 0.000000255 -0.000000264 0.000001324 17 6 -0.000000725 0.000001067 0.000001129 18 6 0.000000610 -0.000000489 -0.000001297 19 6 -0.000000126 -0.000000018 0.000001339 20 6 -0.000000910 0.000001207 0.000001664 21 6 0.000000893 -0.000000846 0.000002869 22 6 0.000000999 -0.000001659 -0.000001693 23 6 -0.000000159 0.000000759 0.000001780 24 6 0.000000171 -0.000000339 -0.000001824 25 6 0.000000278 0.000000294 0.000003449 26 6 0.000000380 -0.000000791 -0.000002360 27 6 -0.000000344 0.000000372 -0.000001390 28 6 0.000000200 -0.000000536 -0.000002404 29 6 -0.000000603 0.000000713 -0.000001803 30 6 -0.000000227 0.000000279 -0.000002264 31 6 -0.000000391 0.000000592 -0.000002581 32 1 0.000000380 -0.000000574 -0.000000506 33 1 0.000000431 -0.000000670 0.000000760 34 1 0.000000727 -0.000001156 0.000000878 35 1 -0.000000635 0.000000935 -0.000001140 36 1 -0.000000549 0.000000746 -0.000000819 37 1 -0.000000256 0.000000309 -0.000001804 38 1 -0.000000406 0.000000774 0.000001097 39 1 -0.000000915 0.000001435 0.000001110 40 1 0.000000385 -0.000000450 0.000001628 41 1 -0.000001175 0.000001826 0.000001865 42 1 0.000000773 -0.000001198 0.000002636 43 1 0.000001236 -0.000001896 -0.000001919 44 1 -0.000000399 0.000000688 0.000003537 45 1 0.000000844 -0.000001392 -0.000002522 46 1 -0.000000504 0.000000759 -0.000001183 47 1 0.000000498 -0.000000824 -0.000002923 48 1 -0.000000895 0.000001310 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003537 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000069 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= -2.46D-11 DEPred=-3.11D-11 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.46D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-9.55547687D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47652 0.52348 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 -0.00000 0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 -0.00000 0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 -0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 -0.00000 0.00000 2.50128 R14 2.55771 0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 -0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 -0.00000 0.00000 2.89070 R20 2.83959 -0.00000 -0.00000 0.00000 -0.00000 2.83959 R21 2.06914 0.00000 -0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 -0.00000 0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 -0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 -0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 -0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 -0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 -0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 -0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 -0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 -0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 -0.00000 0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92262 0.00000 -0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 0.00000 1.94573 A17 1.85766 0.00000 -0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 -0.00000 0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 0.00000 1.91770 A22 1.90205 0.00000 0.00000 -0.00000 0.00000 1.90205 A23 1.88277 0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 -0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 -0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 -0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 -0.00000 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A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 -0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 -0.00000 0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 -0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 -0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 -0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 0.00000 -0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 -0.00000 0.00000 -0.00000 2.15678 A69 2.10803 0.00000 -0.00000 0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 -0.00000 0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 0.00000 2.07568 A72 2.10817 0.00000 -0.00000 0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 -0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 -0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 -0.00000 0.00000 -0.00000 -0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 0.00000 2.08928 A79 2.10244 0.00000 -0.00000 0.00000 0.00000 2.10244 A80 2.09146 -0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 0.00000 2.09534 A82 2.09319 0.00000 0.00000 0.00000 0.00000 2.09319 A83 2.09465 0.00000 -0.00000 -0.00000 -0.00000 2.09465 A84 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 A85 3.14115 -0.00000 -0.00000 -0.00000 -0.00000 3.14115 D1 0.00519 -0.00000 -0.00000 -0.00000 -0.00000 0.00518 D2 -3.12497 -0.00000 -0.00000 -0.00000 -0.00000 -3.12497 D3 -0.00448 0.00000 0.00000 0.00000 0.00000 -0.00447 D4 3.12582 0.00000 -0.00000 0.00000 -0.00000 3.12582 D5 -2.85076 -0.00000 0.00000 0.00000 0.00000 -2.85075 D6 -0.76639 0.00000 0.00000 0.00000 0.00000 -0.76638 D7 1.34438 0.00000 0.00000 0.00000 0.00000 1.34438 D8 3.00522 0.00000 0.00000 0.00000 0.00001 3.00523 D9 0.01371 0.00000 0.00000 0.00000 0.00000 0.01371 D10 -1.01324 0.00000 0.00000 0.00000 0.00000 -1.01324 D11 1.06570 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94364 0.00000 0.00001 0.00000 0.00001 1.94365 D14 -2.26060 0.00000 0.00001 0.00000 0.00001 -2.26059 D15 -0.19208 0.00000 0.00001 0.00000 0.00001 -0.19207 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 -0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 -0.00000 -0.00000 -0.00000 -2.99270 D19 0.15680 -0.00000 -0.00001 -0.00000 -0.00001 0.15680 D20 -0.00432 0.00000 0.00000 0.00000 0.00000 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 -0.00000 0.00000 -0.00000 0.00075 D23 -3.12733 -0.00000 0.00000 -0.00000 0.00000 -3.12733 D24 -0.00236 -0.00000 -0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 -0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 -0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 -0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 -0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 -0.00000 0.00000 -0.84478 D35 1.20540 0.00000 0.00000 -0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95223 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90205 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 -0.00000 -0.00000 -0.00000 1.23886 D40 -0.84209 -0.00000 -0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 -0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98730 -0.00000 -0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 -0.00000 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0.00000 -0.00000 0.00000 1.06365 D62 -1.02930 0.00000 0.00000 -0.00000 0.00000 -1.02930 D63 1.88127 0.00000 0.00001 -0.00000 0.00001 1.88128 D64 -1.24756 0.00000 0.00001 -0.00000 0.00001 -1.24755 D65 -2.23668 0.00000 0.00001 -0.00000 0.00001 -2.23667 D66 0.91767 0.00000 0.00001 -0.00000 0.00001 0.91768 D67 -0.15297 0.00000 0.00001 -0.00000 0.00001 -0.15296 D68 3.00138 0.00000 0.00001 -0.00000 0.00001 3.00139 D69 -0.00613 0.00000 -0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 -0.00000 -0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 0.00000 -0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 -0.00000 0.00000 -0.00000 0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 0.00000 0.00000 0.00000 0.00000 0.01875 D75 0.00251 -0.00000 -0.00000 0.00000 -0.00000 0.00251 D76 -3.13237 0.00000 -0.00000 0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 -0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 -0.00000 0.00000 0.00302 D80 -3.13611 0.00000 -0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14098 0.00000 0.00000 -0.00000 0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 -0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 -0.00000 -0.00000 -0.00000 0.00316 D86 -3.12595 -0.00000 0.00000 -0.00000 0.00000 -3.12595 D87 3.13003 -0.00000 -0.00000 -0.00000 -0.00000 3.13003 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00092 D89 -2.96460 0.00000 0.00003 -0.00000 0.00003 -2.96456 D90 0.17925 0.00000 0.00003 -0.00000 0.00003 0.17929 D91 0.19226 0.00000 0.00004 -0.00000 0.00004 0.19230 D92 -2.94707 0.00000 0.00004 -0.00000 0.00004 -2.94704 D93 -3.14097 -0.00000 0.00000 -0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 -0.00000 0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 -0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 0.00000 3.13927 D101 -3.13115 0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02350 0.00000 0.00000 0.00000 0.00000 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12034 D105 3.13284 -0.00000 -0.00000 0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 -0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 -0.00000 0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 -0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 -0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 -0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 -0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 -0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 -0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 -0.00000 0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13392 -0.00000 -0.00000 0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.797232D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641743 2.626065 2 9 0 -3.561109 -1.002410 1.756595 3 9 0 -6.955650 -0.902761 -1.472377 4 8 0 -0.769953 0.268953 -1.209483 5 7 0 -2.130621 1.985609 0.760072 6 7 0 1.554263 -1.071635 0.258285 7 7 0 -1.849556 2.695018 -0.354471 8 7 0 -3.718488 3.485795 0.630271 9 7 0 8.607272 0.942441 -1.740274 10 6 0 -1.496286 -0.218681 -0.105502 11 6 0 -0.874464 -1.586276 0.302042 12 6 0 -1.374065 0.792761 1.062289 13 6 0 -2.971538 -0.418619 -0.465979 14 6 0 -0.802685 -2.538962 -0.892611 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794986 0.471493 17 6 0 -3.418633 -0.215433 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964055 0.165429 20 6 0 -4.753958 -0.374364 -2.131858 21 6 0 -3.251887 2.459105 1.323205 22 6 0 2.408396 -1.239982 2.402975 23 6 0 -5.662019 -0.746224 -1.150357 24 6 0 3.939744 -0.572673 0.493814 25 6 0 -2.830405 3.583201 -0.386453 26 6 0 5.137017 -0.648855 1.222027 27 6 0 3.977539 -0.103101 -0.828216 28 6 0 6.339013 -0.258801 0.653342 29 6 0 5.174331 0.288129 -1.408391 30 6 0 6.362764 0.213452 -0.667795 31 6 0 7.599859 0.615093 -1.259174 32 1 0 -1.534430 -2.011544 1.065251 33 1 0 -0.322356 1.061074 1.186856 34 1 0 -1.753686 0.384202 1.997448 35 1 0 -0.131600 -2.137461 -1.653284 36 1 0 -1.793620 -2.675187 -1.333738 37 1 0 -0.427011 -3.514971 -0.574568 38 1 0 -0.980846 1.219562 -1.284090 39 1 0 -2.686654 0.069172 -2.520299 40 1 0 -5.989028 -1.252770 0.927827 41 1 0 -5.091590 -0.214699 -3.150118 42 1 0 -3.676768 2.036303 2.222535 43 1 0 3.091389 -1.215988 3.240744 44 1 0 -2.896499 4.326362 -1.168930 45 1 0 5.135843 -1.027315 2.239280 46 1 0 3.051004 -0.047948 -1.389661 47 1 0 7.261725 -0.321974 1.221126 48 1 0 5.196968 0.653317 -2.430204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452123 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998505 3.459423 6.050406 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814240 7 N 5.872957 4.588789 6.345543 2.789692 1.350728 8 N 7.093365 4.630049 5.844636 4.735676 2.188316 9 N 9.346144 12.809373 15.674217 9.416352 11.074398 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594284 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121673 6.393142 2.825928 4.996651 15 C 1.749683 4.155505 7.832297 2.984759 4.291445 16 C 5.232139 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618674 3.615665 2.750860 3.594156 18 C 2.537153 6.251130 9.942035 4.299520 5.631092 19 C 6.550694 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562306 21 C 5.881787 3.502217 5.730207 4.167886 1.341102 22 C 1.712962 6.009097 10.139893 5.042682 5.805708 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618536 11.076302 5.078465 6.592802 25 C 7.018090 5.114138 6.190373 3.988368 2.087228 26 C 4.704354 8.721707 12.391807 6.453442 7.744183 27 C 4.966230 8.020051 10.981303 4.777287 6.647931 28 C 6.078595 9.989121 13.478925 7.367906 8.762618 29 C 6.285158 9.380328 12.188468 5.947642 7.806792 30 C 6.760332 10.287820 13.389302 7.153471 8.793005 31 C 8.185127 11.673833 14.635989 8.377114 10.031845 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247183 3.882279 7.411394 2.563249 2.075267 34 H 3.287753 2.290738 6.384073 3.356400 2.058564 35 H 4.398903 4.967610 6.937209 2.528890 5.178811 36 H 4.822860 3.933492 5.459603 3.119502 5.120609 37 H 3.893305 4.644336 7.088923 3.852117 5.911001 38 H 5.147888 4.565159 6.343342 0.976575 2.467268 39 H 6.424912 4.494973 4.501902 2.330642 3.839627 40 H 6.968556 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375712 42 H 5.775816 3.076403 5.748177 4.832375 2.128835 43 H 2.450049 6.819388 11.102009 6.076145 6.608581 44 H 7.960985 6.115244 6.626651 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960798 8.004203 46 H 4.891120 7.384441 10.043439 3.838307 5.967072 47 H 6.783149 10.857415 14.481920 8.412188 9.682648 48 H 7.108837 9.847569 12.289220 6.102625 8.102248 6 7 8 9 10 6 N 0.000000 7 N 5.113622 0.000000 8 N 6.979287 2.255649 0.000000 9 N 7.602347 10.692859 12.806737 0.000000 10 C 3.188373 2.945577 4.382087 10.300610 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368407 1.549739 13 C 4.629672 3.311497 4.123609 11.727965 1.531760 14 C 3.005464 5.364707 6.864312 10.069061 2.546435 15 C 1.297128 4.891815 6.461497 8.860875 2.528674 16 C 5.499269 4.148114 4.289138 12.852691 2.570415 17 C 5.439416 3.597749 4.422981 12.081561 2.544528 18 C 1.375640 5.978851 7.786799 6.859393 4.379810 19 C 6.830556 5.038998 4.737024 14.141385 3.860864 20 C 6.781786 4.584295 4.858229 13.431671 3.839634 21 C 6.057991 2.199269 1.323619 12.341995 3.506263 22 C 2.314644 6.420116 7.938146 7.768883 4.752058 23 C 7.359680 5.197158 4.985774 14.380969 4.327050 24 C 2.448461 6.701745 8.668236 5.391895 5.480412 25 C 6.427169 1.323615 1.353480 11.816383 4.038949 26 C 3.734123 7.904369 9.791092 4.832196 6.778502 27 C 2.826803 6.481431 8.616043 4.833160 5.522539 28 C 4.869353 8.763184 10.732002 3.509613 7.872062 29 C 4.210898 7.499257 9.667649 3.510464 6.815534 30 C 5.062683 8.584785 10.678242 2.592191 7.890980 31 C 6.457319 9.717820 11.828606 1.163398 9.206844 32 H 3.327859 4.926119 5.931278 10.929370 2.141607 33 H 2.988710 2.716211 4.209843 9.397895 2.164734 34 H 4.010819 3.298573 3.917844 11.028674 2.202753 35 H 2.762646 5.290666 7.049922 9.266135 2.817750 36 H 4.039089 5.459047 6.746863 11.019577 2.762498 37 H 3.254071 6.374640 7.829189 10.141285 3.496985 38 H 3.749037 1.948286 4.036741 9.602964 1.929582 39 H 5.196859 3.505226 4.760681 11.354462 2.707596 40 H 7.575113 5.862128 5.262879 14.999657 4.724600 41 H 7.517906 5.176184 5.465383 13.819749 4.711254 42 H 6.393844 3.227006 2.153618 12.953688 3.906305 43 H 3.358371 7.254962 8.677313 7.739142 5.765306 44 H 7.140350 2.102550 2.149265 12.004754 4.873283 45 H 4.093168 8.329412 10.067584 5.636276 7.080751 46 H 2.450285 5.710602 7.898955 5.654725 4.728219 47 H 5.836452 9.726263 11.636721 3.489862 8.858519 48 H 4.844867 7.624350 9.842499 3.491386 7.138925 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607817 4.888574 18 C 3.664766 4.395268 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737413 4.794626 2.440110 4.672663 6.149491 21 C 4.802085 2.524083 3.400158 5.990752 5.397271 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064665 2.795423 5.185892 6.520192 24 C 4.923491 5.515809 6.979309 5.317810 3.577567 25 C 5.569849 3.465016 4.005098 6.469059 6.135270 26 C 6.153294 6.670680 8.285592 6.582117 4.722029 27 C 5.198002 5.745976 6.965661 5.365455 4.114058 28 C 7.343013 7.795164 9.378954 7.654603 5.969861 29 C 6.559489 7.017151 8.230602 6.631983 5.499620 30 C 7.520443 7.949045 9.357854 7.679191 6.297676 31 C 8.893681 9.271034 10.651392 8.982493 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616071 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689349 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733726 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904354 40 H 5.163488 5.049769 3.426916 5.645037 6.478225 41 H 5.619857 5.707832 3.426486 5.375244 7.004545 42 H 4.966315 2.862693 3.708383 6.236790 5.562465 43 H 4.949855 5.359200 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797355 7.182833 6.978976 45 H 6.339489 6.861260 8.568463 6.881856 4.849368 46 H 4.542863 5.128361 6.104228 4.615531 3.705918 47 H 8.284970 8.708888 10.371853 8.626565 6.868452 48 H 7.024473 7.442810 8.469457 6.967831 6.133611 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750252 0.000000 19 C 1.385750 2.785996 7.980445 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432152 4.094500 6.831750 4.141341 4.714046 22 C 6.644804 7.241502 1.373309 8.007152 8.521346 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595900 4.086198 7.275291 5.192037 4.733795 26 C 9.103091 9.074953 2.508354 10.470053 10.447741 27 C 8.047290 7.457066 2.478026 9.345300 8.832447 28 C 10.288507 10.054785 3.777563 11.645447 11.437863 29 C 9.363068 8.615408 3.758024 10.640936 9.976634 30 C 10.408472 9.852931 4.267242 11.726637 11.228113 31 C 11.747817 11.061670 5.696008 13.049154 12.424065 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123103 4.469312 3.603007 5.447138 5.719567 34 H 2.910734 4.164712 4.700110 4.191949 5.160255 35 H 4.557897 3.809595 4.073063 5.580077 4.970286 36 H 3.372659 2.980545 5.339608 4.158629 3.833326 37 H 4.559700 4.612160 4.325549 5.527746 5.568756 38 H 3.982590 2.870654 4.855549 5.030652 4.182785 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648178 1.083839 3.414479 41 H 3.846172 2.167109 8.856418 3.404109 1.084593 42 H 3.338932 4.593256 7.099263 3.973360 5.092386 43 H 7.563117 8.277382 2.219313 8.917085 9.545819 44 H 5.476805 4.611392 7.992614 5.951925 5.145309 45 H 9.243341 9.483319 2.740966 10.615397 10.832422 46 H 7.267110 6.483124 2.664670 8.519203 7.846964 47 H 11.230663 11.092509 4.655797 12.597285 12.474850 48 H 9.689697 8.684225 4.627762 10.909236 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711834 8.831850 0.000000 24 C 7.848511 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229293 7.992564 0.000000 26 C 8.946696 3.031409 11.056983 1.403410 9.163915 27 C 7.966060 3.767665 9.666357 1.403456 7.754488 28 C 9.991051 4.412899 12.145603 2.424965 9.996019 29 C 9.120083 4.950962 10.888662 2.425607 8.716517 30 C 10.072167 5.213360 12.072665 2.799706 9.795342 31 C 11.306169 6.618453 13.332008 4.228498 10.879417 32 H 4.796134 4.234465 4.852520 5.688891 5.923527 33 H 3.248882 3.772374 6.102532 4.616810 3.889311 34 H 2.646589 4.486129 5.144085 5.965876 4.132300 35 H 6.302706 4.869321 5.724859 4.861526 6.450921 36 H 5.962118 5.803429 4.326550 6.374322 6.414023 37 H 6.875395 4.699029 5.950026 5.372812 7.496382 38 H 3.673157 5.579495 5.078935 5.530394 3.132637 39 H 4.561117 7.205002 3.375561 7.307941 4.113679 40 H 4.628853 8.526017 2.163879 9.961497 5.923753 41 H 5.526695 9.388176 2.146381 9.745326 5.212949 42 H 1.080777 6.913453 4.802092 8.234470 3.148975 43 H 7.577626 1.081162 9.804316 2.946046 8.441352 44 H 3.134276 8.478479 5.777506 8.573184 1.081169 45 H 9.129531 2.740618 11.320887 2.164256 9.571439 46 H 7.305573 4.027154 8.744234 2.147713 6.984458 47 H 10.875700 5.078809 13.146371 3.409895 10.940100 48 H 9.419772 5.892396 11.023353 3.410798 8.786345 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810999 6.132632 8.076687 7.510984 8.385686 33 H 5.721001 4.889265 6.811794 6.127505 6.989207 34 H 7.010726 6.408493 8.228721 7.720517 8.544556 35 H 6.183987 4.658797 7.121707 5.839210 6.976729 36 H 7.659745 6.338569 8.713617 7.572263 8.678382 37 H 6.511588 5.577209 7.608514 6.821573 7.746668 38 H 6.870215 5.151974 7.714890 6.226494 7.437787 39 H 8.702321 6.877811 9.572994 7.942252 9.238211 40 H 11.146307 10.185180 12.371092 11.508818 12.540438 41 H 11.132320 9.362307 12.046864 10.424758 11.728063 42 H 9.267897 8.513081 10.394505 9.725312 10.605140 43 H 2.929412 4.310478 4.261211 5.311824 5.293569 44 H 9.747146 8.184658 10.470868 9.027899 10.144019 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303219 3.305283 0.000000 34 H 9.906952 2.580051 1.778741 0.000000 35 H 8.216285 3.061735 4.281753 4.724171 0.000000 36 H 9.953339 2.502550 4.741062 4.523081 1.775829 37 H 9.052997 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033101 2.562090 3.473269 3.482402 39 H 10.377900 4.302694 4.507413 4.623820 3.485577 40 H 13.889915 4.520849 6.126349 4.664964 6.461755 41 H 12.858347 5.800981 6.571342 6.164229 5.526213 42 H 11.887155 4.723769 3.643595 2.545260 6.708986 43 H 6.627852 5.173382 4.588804 5.251775 5.931971 44 H 11.133517 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843946 5.938089 7.036794 6.643074 46 H 4.598775 5.559542 4.387246 5.894430 3.816351 47 H 2.672886 8.958308 7.709233 9.076287 8.137535 48 H 2.673324 8.039366 6.611529 8.245490 6.065120 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120408 4.662396 2.400289 0.000000 40 H 4.973871 6.189570 6.007237 4.954067 0.000000 41 H 4.497760 6.267659 4.736811 2.502194 4.302630 42 H 6.196085 7.014368 4.497942 5.229188 4.223840 43 H 6.849706 5.676361 6.556609 8.259966 9.370428 44 H 7.089795 8.242460 3.651739 4.471453 6.714674 45 H 7.968652 6.712043 7.407866 9.222111 11.204174 46 H 5.511433 4.978073 4.227711 5.849169 9.409810 47 H 9.698671 8.516831 8.751709 10.635859 13.286642 48 H 7.819814 7.242040 6.308692 7.905746 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994509 0.000000 43 H 10.431052 7.577737 0.000000 44 H 5.418926 4.165960 9.274571 0.000000 45 H 11.589062 9.329960 2.284365 10.237005 0.000000 46 H 8.332398 7.915490 4.775625 7.386211 4.298246 47 H 13.104338 11.234541 4.719091 11.424050 2.460389 48 H 10.350176 10.114535 6.331462 8.976986 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213898030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671025135 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.89D-15 for 2277. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2773 2530. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2277. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2808 2468. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001009 -0.000001493 -0.000001197 2 9 0.000000658 -0.000000947 0.000000817 3 9 -0.000000603 0.000000911 0.000002148 4 8 -0.000000467 0.000000691 0.000000464 5 7 0.000000211 -0.000000338 0.000001968 6 7 0.000000020 -0.000000198 -0.000001212 7 7 -0.000000062 0.000000180 0.000002277 8 7 0.000000226 -0.000000324 0.000003480 9 7 -0.000000655 0.000000826 -0.000002703 10 6 -0.000000068 0.000000056 0.000000482 11 6 0.000000085 -0.000000171 -0.000000538 12 6 0.000000420 -0.000000563 0.000000995 13 6 -0.000000222 0.000000279 0.000000887 14 6 -0.000000364 0.000000505 -0.000001102 15 6 0.000000363 -0.000000530 -0.000000958 16 6 0.000000227 -0.000000198 0.000000985 17 6 -0.000000612 0.000001027 0.000001297 18 6 0.000000365 -0.000000668 -0.000001519 19 6 0.000000077 -0.000000035 0.000001523 20 6 -0.000000773 0.000001261 0.000001600 21 6 0.000000649 -0.000000802 0.000002652 22 6 0.000000879 -0.000001421 -0.000001485 23 6 -0.000000437 0.000000709 0.000001773 24 6 0.000000248 -0.000000341 -0.000001786 25 6 -0.000000006 0.000000234 0.000003036 26 6 0.000000526 -0.000000768 -0.000002262 27 6 -0.000000310 0.000000407 -0.000001602 28 6 0.000000251 -0.000000444 -0.000002586 29 6 -0.000000420 0.000000701 -0.000001754 30 6 -0.000000229 0.000000272 -0.000002279 31 6 -0.000000525 0.000000564 -0.000002483 32 1 0.000000401 -0.000000591 -0.000000526 33 1 0.000000467 -0.000000678 0.000000748 34 1 0.000000785 -0.000001105 0.000000889 35 1 -0.000000655 0.000000909 -0.000001118 36 1 -0.000000522 0.000000762 -0.000000790 37 1 -0.000000258 0.000000313 -0.000001787 38 1 -0.000000438 0.000000710 0.000001076 39 1 -0.000000957 0.000001436 0.000001091 40 1 0.000000339 -0.000000450 0.000001594 41 1 -0.000001200 0.000001830 0.000001826 42 1 0.000000887 -0.000001183 0.000002533 43 1 0.000001228 -0.000001876 -0.000001837 44 1 -0.000000378 0.000000710 0.000003533 45 1 0.000000834 -0.000001347 -0.000002504 46 1 -0.000000539 0.000000716 -0.000001161 47 1 0.000000455 -0.000000804 -0.000002915 48 1 -0.000000911 0.000001264 -0.000001567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003533 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 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= 4.73D-11 DEPred=-2.80D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 7.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-3.39023525D-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= 2.05009171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 -0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90205 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 -0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 -0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-7.851570D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641739 2.626065 2 9 0 -3.561111 -1.002413 1.756592 3 9 0 -6.955647 -0.902762 -1.472383 4 8 0 -0.769952 0.268958 -1.209479 5 7 0 -2.130625 1.985609 0.760078 6 7 0 1.554264 -1.071635 0.258285 7 7 0 -1.849560 2.695020 -0.354463 8 7 0 -3.718494 3.485793 0.630278 9 7 0 8.607275 0.942430 -1.740279 10 6 0 -1.496286 -0.218679 -0.105501 11 6 0 -0.874463 -1.586274 0.302042 12 6 0 -1.374068 0.792762 1.062293 13 6 0 -2.971537 -0.418618 -0.465979 14 6 0 -0.802683 -2.538958 -0.892613 15 6 0 0.487237 -1.411441 0.912905 16 6 0 -3.933904 -0.794987 0.471490 17 6 0 -3.418631 -0.215430 -1.772594 18 6 0 2.653129 -0.967864 1.079330 19 6 0 -5.274815 -0.964057 0.165425 20 6 0 -4.753956 -0.374362 -2.131861 21 6 0 -3.251893 2.459101 1.323210 22 6 0 2.408397 -1.239978 2.402975 23 6 0 -5.662017 -0.746225 -1.150362 24 6 0 3.939746 -0.572673 0.493813 25 6 0 -2.830411 3.583201 -0.386446 26 6 0 5.137017 -0.648845 1.222030 27 6 0 3.977542 -0.103114 -0.828222 28 6 0 6.339013 -0.258793 0.653344 29 6 0 5.174335 0.288113 -1.408398 30 6 0 6.362766 0.213446 -0.667799 31 6 0 7.599861 0.615085 -1.259179 32 1 0 -1.534429 -2.011544 1.065251 33 1 0 -0.322359 1.061075 1.186862 34 1 0 -1.753689 0.384200 1.997451 35 1 0 -0.131599 -2.137456 -1.653285 36 1 0 -1.793619 -2.675184 -1.333740 37 1 0 -0.427008 -3.514967 -0.574571 38 1 0 -0.980846 1.219566 -1.284085 39 1 0 -2.686651 0.069178 -2.520298 40 1 0 -5.989029 -1.252775 0.927821 41 1 0 -5.091586 -0.214694 -3.150121 42 1 0 -3.676774 2.036297 2.222539 43 1 0 3.091389 -1.215983 3.240745 44 1 0 -2.896505 4.326364 -1.168921 45 1 0 5.135842 -1.027293 2.239287 46 1 0 3.051008 -0.047970 -1.389669 47 1 0 7.261723 -0.321957 1.221131 48 1 0 5.196973 0.653291 -2.430214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452124 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998503 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330739 8.685754 3.058349 4.814243 7 N 5.872953 4.588788 6.345543 2.789692 1.350728 8 N 7.093362 4.630048 5.844635 4.735676 2.188316 9 N 9.346145 12.809377 15.674216 9.416353 11.074408 10 C 3.816986 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371544 2.395309 3.813933 12 C 3.594281 2.913394 6.360300 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121673 6.393140 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594156 18 C 2.537153 6.251132 9.942035 4.299519 5.631094 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562306 21 C 5.881784 3.502216 5.730207 4.167886 1.341102 22 C 1.712961 6.009099 10.139894 5.042680 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618539 11.076303 5.078465 6.592807 25 C 7.018087 5.114137 6.190372 3.988368 2.087228 26 C 4.704354 8.721709 12.391807 6.453440 7.744183 27 C 4.966230 8.020056 10.981303 4.777290 6.647945 28 C 6.078596 9.989123 13.478924 7.367905 8.762619 29 C 6.285158 9.380332 12.188468 5.947645 7.806806 30 C 6.760332 10.287824 13.389302 7.153472 8.793013 31 C 8.185127 11.673837 14.635988 8.377115 10.031854 32 H 2.798066 2.367222 6.087577 3.310515 4.052877 33 H 3.247179 3.882279 7.411394 2.563248 2.075267 34 H 3.287751 2.290739 6.384073 3.356400 2.058563 35 H 4.398905 4.967609 6.937206 2.528890 5.178811 36 H 4.822861 3.933490 5.459601 3.119504 5.120609 37 H 3.893307 4.644336 7.088922 3.852117 5.911001 38 H 5.147885 4.565159 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839628 40 H 6.968558 2.577659 2.611100 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375712 42 H 5.775814 3.076401 5.748176 4.832375 2.128835 43 H 2.450049 6.819390 11.102010 6.076142 6.608580 44 H 7.960982 6.115243 6.626650 4.581093 3.128377 45 H 4.437414 8.710373 12.648957 6.960794 8.004197 46 H 4.891120 7.384446 10.043439 3.838314 5.967091 47 H 6.783149 10.857416 14.481919 8.412185 9.682646 48 H 7.108837 9.847575 12.289219 6.102630 8.102267 6 7 8 9 10 6 N 0.000000 7 N 5.113625 0.000000 8 N 6.979291 2.255649 0.000000 9 N 7.602347 10.692869 12.806749 0.000000 10 C 3.188374 2.945577 4.382087 10.300612 0.000000 11 C 2.483039 4.439740 5.824269 10.023411 1.556622 12 C 3.563359 2.419066 3.596580 10.368414 1.549739 13 C 4.629672 3.311497 4.123608 11.727966 1.531760 14 C 3.005463 5.364707 6.864312 10.069057 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499270 4.148113 4.289137 12.852693 2.570415 17 C 5.439415 3.597749 4.422981 12.081560 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038998 4.737023 14.141386 3.860864 20 C 6.781786 4.584295 4.858228 13.431670 3.839633 21 C 6.057995 2.199269 1.323619 12.342006 3.506262 22 C 2.314644 6.420114 7.938146 7.768883 4.752057 23 C 7.359680 5.197158 4.985773 14.380969 4.327049 24 C 2.448461 6.701750 8.668241 5.391895 5.480413 25 C 6.427172 1.323615 1.353480 11.816395 4.038949 26 C 3.734123 7.904367 9.791092 4.832196 6.778502 27 C 2.826802 6.481444 8.616058 4.833160 5.522543 28 C 4.869354 8.763185 10.732004 3.509612 7.872062 29 C 4.210898 7.499272 9.667666 3.510463 6.815538 30 C 5.062683 8.584793 10.678252 2.592191 7.890983 31 C 6.457319 9.717829 11.828617 1.163398 9.206847 32 H 3.327859 4.926118 5.931278 10.929369 2.141607 33 H 2.988715 2.716211 4.209843 9.397904 2.164734 34 H 4.010823 3.298573 3.917844 11.028681 2.202753 35 H 2.762645 5.290666 7.049922 9.266131 2.817749 36 H 4.039088 5.459048 6.746862 11.019573 2.762498 37 H 3.254069 6.374641 7.829188 10.141278 3.496985 38 H 3.749039 1.948287 4.036741 9.602968 1.929582 39 H 5.196858 3.505226 4.760681 11.354460 2.707596 40 H 7.575114 5.862128 5.262878 14.999659 4.724600 41 H 7.517905 5.176183 5.465382 13.819746 4.711254 42 H 6.393848 3.227006 2.153618 12.953699 3.906304 43 H 3.358371 7.254960 8.677312 7.739144 5.765305 44 H 7.140353 2.102550 2.149266 12.004766 4.873283 45 H 4.093169 8.329405 10.067578 5.636275 7.080749 46 H 2.450283 5.710623 7.898976 5.654725 4.728226 47 H 5.836453 9.726260 11.636720 3.489861 8.858518 48 H 4.844866 7.624370 9.842521 3.491386 7.138931 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557544 3.637757 1.395858 3.607816 4.888573 18 C 3.664766 4.395270 5.858884 4.277795 2.217103 19 C 4.446225 4.371111 2.449747 4.857954 5.827531 20 C 4.737413 4.794626 2.440110 4.672662 6.149490 21 C 4.802084 2.524083 3.400157 5.990751 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064665 2.795423 5.185890 6.520193 24 C 4.923491 5.515813 6.979310 5.317809 3.577567 25 C 5.569849 3.465016 4.005097 6.469059 6.135271 26 C 6.153295 6.670680 8.285592 6.582119 4.722030 27 C 5.198001 5.745987 6.965664 5.365449 4.114058 28 C 7.343014 7.795166 9.378954 7.654604 5.969862 29 C 6.559488 7.017162 8.230605 6.631976 5.499619 30 C 7.520443 7.949051 9.357855 7.679188 6.297676 31 C 8.893681 9.271041 10.651393 8.982489 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114347 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744123 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525528 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740341 3.883479 2.130571 3.605700 4.904353 40 H 5.163488 5.049769 3.426916 5.645036 6.478226 41 H 5.619857 5.707832 3.426486 5.375243 7.004545 42 H 4.966314 2.862692 3.708382 6.236789 5.562466 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447750 4.797355 7.182833 6.978976 45 H 6.339490 6.861256 8.568462 6.881861 4.849370 46 H 4.542861 5.128376 6.104232 4.615521 3.705917 47 H 8.284971 8.708887 10.371852 8.626567 6.868453 48 H 7.024472 7.442824 8.469461 6.967822 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432151 4.094499 6.831753 4.141340 4.714045 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228713 9.083718 25 C 4.595899 4.086197 7.275294 5.192035 4.733794 26 C 9.103092 9.074951 2.508354 10.470053 10.447740 27 C 8.047293 7.457066 2.478027 9.345302 8.832446 28 C 10.288508 10.054783 3.777564 11.645448 11.437861 29 C 9.363071 8.615408 3.758024 10.640938 9.976634 30 C 10.408474 9.852930 4.267242 11.726639 11.228112 31 C 11.747819 11.061669 5.696008 13.049156 12.424064 32 H 2.755004 3.850923 4.315681 3.987155 4.823613 33 H 4.123104 4.469311 3.603010 5.447138 5.719567 34 H 2.910735 4.164712 4.700113 4.191950 5.160255 35 H 4.557895 3.809593 4.073062 5.580075 4.970283 36 H 3.372657 2.980545 5.339607 4.158627 3.833325 37 H 4.559699 4.612159 4.325548 5.527745 5.568755 38 H 3.982590 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338931 4.593256 7.099266 3.973359 5.092386 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476804 4.611391 7.992616 5.951923 5.145308 45 H 9.243341 9.483318 2.740966 10.615398 10.832421 46 H 7.267114 6.483125 2.664670 8.519206 7.846964 47 H 11.230663 11.092507 4.655797 12.597285 12.474849 48 H 9.689701 8.684225 4.627762 10.909238 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711833 8.831850 0.000000 24 C 7.848517 2.536775 9.743063 0.000000 25 C 2.089060 7.647812 5.229292 7.992569 0.000000 26 C 8.946696 3.031409 11.056983 1.403410 9.163914 27 C 7.966074 3.767666 9.666358 1.403456 7.754503 28 C 9.991053 4.412899 12.145603 2.424965 9.996020 29 C 9.120098 4.950963 10.888662 2.425607 8.716533 30 C 10.072176 5.213360 12.072665 2.799706 9.795351 31 C 11.306179 6.618454 13.332008 4.228498 10.879428 32 H 4.796133 4.234465 4.852521 5.688891 5.923527 33 H 3.248882 3.772373 6.102532 4.616815 3.889311 34 H 2.646589 4.486129 5.144086 5.965880 4.132300 35 H 6.302705 4.869322 5.724856 4.861525 6.450921 36 H 5.962116 5.803429 4.326548 6.374321 6.414023 37 H 6.875394 4.699030 5.950025 5.372809 7.496381 38 H 3.673158 5.579493 5.078935 5.530395 3.132637 39 H 4.561117 7.205000 3.375561 7.307939 4.113679 40 H 4.628852 8.526019 2.163879 9.961499 5.923752 41 H 5.526694 9.388175 2.146381 9.745325 5.212948 42 H 1.080777 6.913453 4.802091 8.234476 3.148975 43 H 7.577625 1.081162 9.804316 2.946047 8.441350 44 H 3.134277 8.478477 5.777504 8.573189 1.081169 45 H 9.129525 2.740618 11.320887 2.164256 9.571432 46 H 7.305592 4.027156 8.744235 2.147713 6.984479 47 H 10.875699 5.078809 13.146370 3.409895 10.940098 48 H 9.419792 5.892397 11.023354 3.410798 8.786367 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.721001 4.889279 6.811796 6.127519 6.989215 34 H 7.010727 6.408503 8.228723 7.720528 8.544562 35 H 6.183989 4.658790 7.121708 5.839203 6.976726 36 H 7.659747 6.338564 8.713618 7.572257 8.678379 37 H 6.511591 5.577199 7.608514 6.821563 7.746663 38 H 6.870213 5.151982 7.714889 6.226501 7.437790 39 H 8.702319 6.877811 9.572992 7.942251 9.238209 40 H 11.146308 10.185183 12.371093 11.508820 12.540440 41 H 11.132319 9.362305 12.046862 10.424756 11.728061 42 H 9.267897 8.513094 10.394508 9.725326 10.605149 43 H 2.929412 4.310479 4.261211 5.311826 5.293570 44 H 9.747144 8.184673 10.470869 9.027916 10.144028 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303228 3.305282 0.000000 34 H 9.906959 2.580050 1.778741 0.000000 35 H 8.216281 3.061735 4.281754 4.724171 0.000000 36 H 9.953335 2.502549 4.741062 4.523080 1.775829 37 H 9.052991 2.485091 4.904463 4.855809 1.774381 38 H 8.602009 4.033101 2.562090 3.473270 3.482402 39 H 10.377898 4.302695 4.507413 4.623820 3.485575 40 H 13.889917 4.520849 6.126349 4.664965 6.461753 41 H 12.858345 5.800982 6.571342 6.164230 5.526210 42 H 11.887165 4.723768 3.643595 2.545260 6.708985 43 H 6.627853 5.173382 4.588802 5.251775 5.931972 44 H 11.133528 6.856811 4.778917 5.183879 7.047005 45 H 4.583455 6.843948 5.938083 7.036791 6.643080 46 H 4.598775 5.559540 4.387265 5.894444 3.816338 47 H 2.672886 8.958309 7.709232 9.076287 8.137538 48 H 2.673323 8.039364 6.611547 8.245503 6.065110 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978963 4.819331 0.000000 39 H 3.120409 4.662396 2.400289 0.000000 40 H 4.973869 6.189570 6.007237 4.954067 0.000000 41 H 4.497759 6.267659 4.736811 2.502193 4.302630 42 H 6.196083 7.014367 4.497942 5.229188 4.223839 43 H 6.849706 5.676362 6.556606 8.259964 9.370430 44 H 7.089795 8.242460 3.651739 4.471453 6.714672 45 H 7.968657 6.712050 7.407861 9.222109 11.204175 46 H 5.511424 4.978057 4.227724 5.849170 9.409813 47 H 9.698673 8.516833 8.751706 10.635856 13.286643 48 H 7.819806 7.242026 6.308703 7.905746 11.833686 41 42 43 44 45 41 H 0.000000 42 H 5.994508 0.000000 43 H 10.431051 7.577737 0.000000 44 H 5.418925 4.165960 9.274569 0.000000 45 H 11.589060 9.329955 2.284362 10.236997 0.000000 46 H 8.332397 7.915508 4.775627 7.386233 4.298247 47 H 13.104335 11.234541 4.719090 11.424046 2.460389 48 H 10.350174 10.114554 6.331465 8.977010 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212928325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670055423 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2.89D-15 for 5. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 643. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1674. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 R6APFD: NTU= -4 IXU= 1 FactS= 1.050 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000956 -0.000001471 -0.000001113 2 9 0.000000649 -0.000000944 0.000000813 3 9 -0.000000677 0.000000905 0.000002128 4 8 -0.000000444 0.000000698 0.000000450 5 7 0.000000024 -0.000000396 0.000002182 6 7 -0.000000002 -0.000000184 -0.000001124 7 7 0.000000063 0.000000108 0.000002117 8 7 0.000000313 -0.000000490 0.000003511 9 7 -0.000000783 0.000000800 -0.000002638 10 6 -0.000000137 0.000000020 0.000000476 11 6 0.000000032 -0.000000156 -0.000000544 12 6 0.000000459 -0.000000592 0.000000962 13 6 -0.000000318 0.000000278 0.000000884 14 6 -0.000000371 0.000000505 -0.000001112 15 6 0.000000567 -0.000000518 -0.000001071 16 6 0.000000294 -0.000000160 0.000000884 17 6 -0.000000528 0.000001013 0.000001418 18 6 0.000000182 -0.000000656 -0.000001655 19 6 0.000000117 -0.000000036 0.000001591 20 6 -0.000000740 0.000001272 0.000001544 21 6 0.000000690 -0.000000684 0.000002579 22 6 0.000000922 -0.000001467 -0.000001446 23 6 -0.000000424 0.000000704 0.000001813 24 6 0.000000279 -0.000000348 -0.000001761 25 6 -0.000000167 0.000000410 0.000003117 26 6 0.000000554 -0.000000804 -0.000002239 27 6 -0.000000379 0.000000438 -0.000001634 28 6 0.000000229 -0.000000515 -0.000002473 29 6 -0.000000534 0.000000727 -0.000001790 30 6 -0.000000386 0.000000224 -0.000002194 31 6 -0.000000084 0.000000695 -0.000002701 32 1 0.000000402 -0.000000592 -0.000000521 33 1 0.000000490 -0.000000666 0.000000751 34 1 0.000000785 -0.000001100 0.000000876 35 1 -0.000000660 0.000000904 -0.000001104 36 1 -0.000000512 0.000000759 -0.000000787 37 1 -0.000000257 0.000000311 -0.000001785 38 1 -0.000000432 0.000000703 0.000001086 39 1 -0.000000972 0.000001429 0.000001084 40 1 0.000000331 -0.000000447 0.000001591 41 1 -0.000001220 0.000001828 0.000001808 42 1 0.000000917 -0.000001150 0.000002472 43 1 0.000001256 -0.000001879 -0.000001823 44 1 -0.000000359 0.000000683 0.000003534 45 1 0.000000824 -0.000001375 -0.000002513 46 1 -0.000000534 0.000000732 -0.000001132 47 1 0.000000491 -0.000000822 -0.000002922 48 1 -0.000000905 0.000001305 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003534 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000052 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 Trust test= 0.00D+00 RLast= 2.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-4.39528297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 -0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 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0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000286 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.219792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641757 2.626065 2 9 0 -3.561104 -1.002392 1.756604 3 9 0 -6.955659 -0.902756 -1.472353 4 8 0 -0.769955 0.268929 -1.209499 5 7 0 -2.130606 1.985610 0.760048 6 7 0 1.554258 -1.071639 0.258287 7 7 0 -1.849542 2.695007 -0.354503 8 7 0 -3.718460 3.485809 0.630245 9 7 0 8.607260 0.942487 -1.740254 10 6 0 -1.496285 -0.218691 -0.105510 11 6 0 -0.874467 -1.586284 0.302045 12 6 0 -1.374054 0.792761 1.062272 13 6 0 -2.971540 -0.418626 -0.465978 14 6 0 -0.802692 -2.538981 -0.892600 15 6 0 0.487233 -1.411451 0.912907 16 6 0 -3.933903 -0.794979 0.471501 17 6 0 -3.418640 -0.215450 -1.772592 18 6 0 2.653124 -0.967873 1.079331 19 6 0 -5.274816 -0.964043 0.165446 20 6 0 -4.753967 -0.374377 -2.131850 21 6 0 -3.251863 2.459121 1.323185 22 6 0 2.408396 -1.239997 2.402975 23 6 0 -5.662025 -0.746223 -1.150341 24 6 0 3.939739 -0.572672 0.493817 25 6 0 -2.830383 3.583199 -0.386486 26 6 0 5.137020 -0.648908 1.222012 27 6 0 3.977524 -0.103037 -0.828191 28 6 0 6.339014 -0.258843 0.653331 29 6 0 5.174315 0.288204 -1.408361 30 6 0 6.362755 0.213475 -0.667783 31 6 0 7.599849 0.615129 -1.259158 32 1 0 -1.534434 -2.011545 1.065258 33 1 0 -0.322343 1.061070 1.186833 34 1 0 -1.753674 0.384211 1.997435 35 1 0 -0.131605 -2.137489 -1.653275 36 1 0 -1.793627 -2.675206 -1.333727 37 1 0 -0.427022 -3.514989 -0.574549 38 1 0 -0.980841 1.219539 -1.284112 39 1 0 -2.686662 0.069145 -2.520303 40 1 0 -5.989028 -1.252748 0.927850 41 1 0 -5.091603 -0.214720 -3.150110 42 1 0 -3.676742 2.036331 2.222521 43 1 0 3.091390 -1.216003 3.240743 44 1 0 -2.896476 4.326354 -1.168969 45 1 0 5.135852 -1.027421 2.239245 46 1 0 3.050983 -0.047845 -1.389621 47 1 0 7.261732 -0.322057 1.221101 48 1 0 5.196944 0.653442 -2.430157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549464 4.266677 6.301180 0.000000 5 N 4.998517 3.459422 6.050406 2.945756 0.000000 6 N 2.562240 5.330729 8.685754 3.058347 4.814224 7 N 5.872970 4.588788 6.345543 2.789691 1.350728 8 N 7.093375 4.630053 5.844645 4.735679 2.188316 9 N 9.346143 12.809358 15.674219 9.416345 11.074357 10 C 3.816994 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110416 6.371545 2.395309 3.813932 12 C 3.594295 2.913393 6.360299 2.408377 1.444506 13 C 4.996793 2.372391 4.137678 2.423330 2.826775 14 C 3.952529 4.121677 6.393148 2.825926 4.996652 15 C 1.749683 4.155501 7.832297 2.984763 4.291442 16 C 5.232137 1.354063 3.594606 3.737409 3.326682 17 C 6.231272 3.618673 3.615665 2.750859 3.594156 18 C 2.537152 6.251121 9.942034 4.299523 5.631081 19 C 6.550691 2.338817 2.347631 4.868723 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562306 21 C 5.881795 3.502221 5.730214 4.167888 1.341101 22 C 1.712962 6.009091 10.139892 5.042692 5.805712 23 C 7.502191 3.595806 1.342267 4.996637 4.856277 24 C 3.976361 7.618526 11.076303 5.078465 6.592782 25 C 7.018102 5.114140 6.190380 3.988370 2.087227 26 C 4.704354 8.721703 12.391809 6.453451 7.744190 27 C 4.966228 8.020032 10.981301 4.777271 6.647872 28 C 6.078595 9.989114 13.478927 7.367912 8.762615 29 C 6.285156 9.380308 12.188467 5.947627 7.806731 30 C 6.760330 10.287806 13.389303 7.153467 8.792971 31 C 8.185126 11.673819 14.635990 8.377108 10.031807 32 H 2.798063 2.367221 6.087574 3.310515 4.052878 33 H 3.247198 3.882278 7.411394 2.563250 2.075267 34 H 3.287761 2.290736 6.384071 3.356400 2.058563 35 H 4.398898 4.967613 6.937219 2.528888 5.178811 36 H 4.822855 3.933500 5.459612 3.119498 5.120610 37 H 3.893295 4.644339 7.088929 3.852116 5.911001 38 H 5.147899 4.565160 6.343344 0.976575 2.467268 39 H 6.424917 4.494972 4.501903 2.330640 3.839628 40 H 6.968551 2.577659 2.611100 5.841445 5.040093 41 H 8.343928 5.199874 2.600570 4.761987 5.375713 42 H 5.775823 3.076408 5.748184 4.832378 2.128834 43 H 2.450050 6.819382 11.102008 6.076156 6.608587 44 H 7.960998 6.115246 6.626658 4.581094 3.128377 45 H 4.437414 8.710374 12.648958 6.960814 8.004236 46 H 4.891117 7.384415 10.043435 3.838276 5.966983 47 H 6.783150 10.857412 14.481923 8.412199 9.682660 48 H 7.108834 9.847545 12.289218 6.102601 8.102164 6 7 8 9 10 6 N 0.000000 7 N 5.113608 0.000000 8 N 6.979272 2.255649 0.000000 9 N 7.602349 10.692817 12.806683 0.000000 10 C 3.188367 2.945577 4.382090 10.300599 0.000000 11 C 2.483039 4.439739 5.824272 10.023414 1.556622 12 C 3.563340 2.419065 3.596580 10.368375 1.549739 13 C 4.629668 3.311497 4.123616 11.727959 1.531760 14 C 3.005470 5.364706 6.864318 10.069078 2.546435 15 C 1.297128 4.891814 6.461495 8.860876 2.528675 16 C 5.499265 4.148113 4.289144 12.852681 2.570415 17 C 5.439416 3.597750 4.422989 12.081562 2.544527 18 C 1.375640 5.978844 7.786787 6.859393 4.379808 19 C 6.830553 5.038998 4.737032 14.141379 3.860864 20 C 6.781787 4.584296 4.858239 13.431674 3.839633 21 C 6.057976 2.199269 1.323619 12.341946 3.506265 22 C 2.314645 6.420123 7.938147 7.768881 4.752062 23 C 7.359679 5.197158 4.985783 14.380968 4.327049 24 C 2.448461 6.701727 8.668212 5.391895 5.480407 25 C 6.427155 1.323615 1.353480 11.816334 4.038952 26 C 3.734120 7.904379 9.791098 4.832196 6.778506 27 C 2.826807 6.481368 8.615975 4.833160 5.522520 28 C 4.869352 8.763184 10.731996 3.509613 7.872062 29 C 4.210902 7.499191 9.667576 3.510464 6.815516 30 C 5.062684 8.584752 10.678200 2.592191 7.890971 31 C 6.457320 9.717781 11.828557 1.163398 9.206834 32 H 3.327859 4.926119 5.931282 10.929372 2.141607 33 H 2.988691 2.716211 4.209841 9.397857 2.164735 34 H 4.010804 3.298573 3.917844 11.028642 2.202752 35 H 2.762651 5.290665 7.049927 9.266152 2.817750 36 H 4.039093 5.459046 6.746871 11.019593 2.762498 37 H 3.254082 6.374640 7.829193 10.141312 3.496985 38 H 3.749029 1.948286 4.036744 9.602943 1.929583 39 H 5.196860 3.505226 4.760689 11.354465 2.707595 40 H 7.575109 5.862128 5.262886 14.999648 4.724600 41 H 7.517908 5.176184 5.465393 13.819756 4.711254 42 H 6.393829 3.227006 2.153618 12.953640 3.906308 43 H 3.358371 7.254971 8.677315 7.739136 5.765310 44 H 7.140337 2.102550 2.149266 12.004702 4.873285 45 H 4.093161 8.329449 10.067620 5.636277 7.080760 46 H 2.450294 5.710504 7.898856 5.654725 4.728189 47 H 5.836449 9.726280 11.636734 3.489862 8.858524 48 H 4.844873 7.624256 9.842397 3.491386 7.138901 11 12 13 14 15 11 C 0.000000 12 C 2.547035 0.000000 13 C 2.520119 2.520906 0.000000 14 C 1.529693 3.904931 3.062975 0.000000 15 C 1.502647 2.888816 3.853587 2.488993 0.000000 16 C 3.164653 3.069650 1.395225 3.834945 4.485680 17 C 3.557544 3.637756 1.395858 3.607820 4.888575 18 C 3.664765 4.395258 5.858882 4.277798 2.217102 19 C 4.446225 4.371110 2.449747 4.857961 5.827529 20 C 4.737413 4.794626 2.440110 4.672668 6.149492 21 C 4.802087 2.524083 3.400163 5.990757 5.397267 22 C 3.912929 4.498502 6.152174 4.781136 2.437327 23 C 5.073051 5.064664 2.795423 5.185898 6.520192 24 C 4.923492 5.515791 6.979306 5.317817 3.577567 25 C 5.569851 3.465016 4.005102 6.469063 6.135269 26 C 6.153291 6.670684 8.285595 6.582108 4.722027 27 C 5.198007 5.745929 6.965650 5.365485 4.114061 28 C 7.343011 7.795160 9.378955 7.654600 5.969859 29 C 6.559494 7.017103 8.230591 6.632013 5.499622 30 C 7.520445 7.949018 9.357849 7.679205 6.297676 31 C 8.893683 9.271004 10.651386 8.982508 7.708060 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455362 4.185110 2.616068 34 H 2.744122 1.088832 2.862891 4.219209 3.069572 35 H 2.163088 4.183807 3.525535 1.090954 2.737770 36 H 2.169414 4.235994 2.689353 1.093208 3.441913 37 H 2.165301 4.704547 4.009217 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783053 3.728840 39 H 3.740341 3.883478 2.130570 3.605701 4.904356 40 H 5.163488 5.049768 3.426915 5.645043 6.478222 41 H 5.619857 5.707831 3.426486 5.375248 7.004547 42 H 4.966318 2.862693 3.708389 6.236796 5.562462 43 H 4.949856 5.359204 7.150854 5.830838 3.498379 44 H 6.419633 4.447749 4.797360 7.182836 6.978976 45 H 6.339480 6.861284 8.568469 6.881829 4.849362 46 H 4.542872 5.128290 6.104209 4.615582 3.705923 47 H 8.284967 8.708895 10.371857 8.626553 6.868450 48 H 7.024481 7.442747 8.469442 6.967874 6.133614 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617271 6.750253 0.000000 19 C 1.385750 2.785996 7.980441 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432157 4.094506 6.831736 4.141347 4.714053 22 C 6.644801 7.241505 1.373309 8.007149 8.521348 23 C 2.370476 2.387822 8.611752 1.388766 1.387876 24 C 7.876812 7.707786 1.467784 9.228707 9.083721 25 C 4.595904 4.086205 7.275282 5.192041 4.733802 26 C 9.103090 9.074957 2.508353 10.470052 10.447745 27 C 8.047276 7.457061 2.478027 9.345290 8.832445 28 C 10.288504 10.054789 3.777563 11.645445 11.437867 29 C 9.363055 8.615404 3.758024 10.640927 9.976634 30 C 10.408463 9.852931 4.267242 11.726632 11.228115 31 C 11.747808 11.061671 5.696008 13.049148 12.424068 32 H 2.755001 3.850919 4.315680 3.987152 4.823609 33 H 4.123103 4.469312 3.602995 5.447137 5.719568 34 H 2.910732 4.164710 4.700097 4.191947 5.160253 35 H 4.557903 3.809602 4.073065 5.580085 4.970295 36 H 3.372667 2.980548 5.339610 4.158638 3.833330 37 H 4.559703 4.612162 4.325554 5.527751 5.568759 38 H 3.982591 2.870656 4.855547 5.030653 4.182787 39 H 3.354581 1.084370 6.522736 3.870306 2.149735 40 H 2.154378 3.869789 8.648172 1.083839 3.414480 41 H 3.846171 2.167109 8.856421 3.404110 1.084593 42 H 3.338939 4.593262 7.099248 3.973367 5.092393 43 H 7.563115 8.277386 2.219312 8.917082 9.545822 44 H 5.476809 4.611398 7.992606 5.951930 5.145317 45 H 9.243344 9.483326 2.740964 10.615398 10.832426 46 H 7.267091 6.483114 2.664671 8.519189 7.846959 47 H 11.230663 11.092516 4.655797 12.597286 12.474856 48 H 9.689680 8.684218 4.627762 10.909224 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711841 8.831850 0.000000 24 C 7.848488 2.536774 9.743062 0.000000 25 C 2.089060 7.647818 5.229299 7.992544 0.000000 26 C 8.946700 3.031411 11.056985 1.403410 9.163924 27 C 7.965997 3.767662 9.666353 1.403456 7.754421 28 C 9.991043 4.412899 12.145605 2.424964 9.996016 29 C 9.120016 4.950959 10.888658 2.425607 8.716444 30 C 10.072128 5.213358 12.072664 2.799705 9.795303 31 C 11.306124 6.618451 13.332007 4.228498 10.879372 32 H 4.796138 4.234464 4.852518 5.688891 5.923529 33 H 3.248880 3.772379 6.102532 4.616788 3.889310 34 H 2.646589 4.486127 5.144083 5.965857 4.132300 35 H 6.302709 4.869319 5.724868 4.861533 6.450925 36 H 5.962125 5.803427 4.326558 6.374328 6.414028 37 H 6.875399 4.699025 5.950030 5.372824 7.496385 38 H 3.673159 5.579503 5.078937 5.530386 3.132639 39 H 4.561123 7.205008 3.375561 7.307944 4.113685 40 H 4.628858 8.526012 2.163880 9.961491 5.923757 41 H 5.526702 9.388180 2.146381 9.745331 5.212957 42 H 1.080777 6.913450 4.802099 8.234446 3.148974 43 H 7.577627 1.081162 9.804315 2.946044 8.441358 44 H 3.134277 8.478485 5.777512 8.573165 1.081169 45 H 9.129562 2.740623 11.320889 2.164255 9.571478 46 H 7.305482 4.027150 8.744227 2.147713 6.984356 47 H 10.875709 5.078811 13.146375 3.409895 10.940116 48 H 9.419681 5.892391 11.023348 3.410798 8.786242 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792568 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452011 1.428793 32 H 6.810995 6.132637 8.076685 7.510989 8.385687 33 H 5.721006 4.889205 6.811789 6.127447 6.989175 34 H 7.010726 6.408448 8.228714 7.720472 8.544528 35 H 6.183976 4.658830 7.121703 5.839242 6.976743 36 H 7.659736 6.338596 8.713614 7.572290 8.678394 37 H 6.511576 5.577255 7.608510 6.821619 7.746690 38 H 6.870224 5.151937 7.714893 6.226457 7.437770 39 H 8.702329 6.877809 9.573001 7.942251 9.238214 40 H 11.146304 10.185169 12.371088 11.508806 12.540430 41 H 11.132326 9.362309 12.046871 10.424763 11.728069 42 H 9.267898 8.513021 10.394496 9.725248 10.605101 43 H 2.929415 4.310470 4.261211 5.311816 5.293564 44 H 9.747157 8.184590 10.470868 9.027825 10.143979 45 H 1.085374 3.406666 2.133878 3.877806 3.390565 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303184 3.305284 0.000000 34 H 9.906922 2.580052 1.778741 0.000000 35 H 8.216301 3.061734 4.281749 4.724168 0.000000 36 H 9.953354 2.502550 4.741060 4.523082 1.775829 37 H 9.053022 2.485090 4.904461 4.855808 1.774381 38 H 8.601986 4.033102 2.562089 3.473269 3.482402 39 H 10.377903 4.302691 4.507414 4.623818 3.485583 40 H 13.889907 4.520847 6.126348 4.664962 6.461762 41 H 12.858354 5.800979 6.571343 6.164228 5.526222 42 H 11.887110 4.723773 3.643593 2.545261 6.708991 43 H 6.627846 5.173381 4.588811 5.251776 5.931968 44 H 11.133470 6.856813 4.778916 5.183879 7.047008 45 H 4.583456 6.843937 5.938119 7.036814 6.643047 46 H 4.598775 5.559550 4.387156 5.894366 3.816410 47 H 2.672886 8.958304 7.709242 9.076291 8.137522 48 H 2.673323 8.039374 6.611453 8.245431 6.065168 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120406 4.662397 2.400292 0.000000 40 H 4.973882 6.189575 6.007238 4.954067 0.000000 41 H 4.497764 6.267663 4.736814 2.502194 4.302630 42 H 6.196095 7.014373 4.497944 5.229193 4.223846 43 H 6.849704 5.676356 6.556618 8.259972 9.370422 44 H 7.089799 8.242463 3.651741 4.471460 6.714678 45 H 7.968627 6.712004 7.407888 9.222119 11.204172 46 H 5.511478 4.978147 4.227647 5.849162 9.409796 47 H 9.698659 8.516814 8.751721 10.635868 13.286641 48 H 7.819855 7.242105 6.308638 7.905742 11.833669 41 42 43 44 45 41 H 0.000000 42 H 5.994516 0.000000 43 H 10.431056 7.577735 0.000000 44 H 5.418934 4.165960 9.274579 0.000000 45 H 11.589066 9.329988 2.284379 10.237046 0.000000 46 H 8.332398 7.915406 4.775615 7.386107 4.298246 47 H 13.104346 11.234547 4.719094 11.424069 2.460391 48 H 10.350180 10.114449 6.331452 8.976877 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628939 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217377200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674504390 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2821 2641. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2083. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 1352 251. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001077 -0.000001739 -0.000001353 2 9 0.000000714 -0.000000971 0.000000891 3 9 -0.000000264 0.000000943 0.000002240 4 8 -0.000000393 0.000000665 0.000000565 5 7 0.000001026 -0.000000519 0.000001544 6 7 0.000000371 -0.000000218 -0.000001221 7 7 -0.000000396 0.000000522 0.000002626 8 7 0.000000289 0.000000185 0.000003304 9 7 -0.000000371 0.000000907 -0.000002849 10 6 0.000000148 0.000000182 0.000000413 11 6 0.000000186 -0.000000178 -0.000000505 12 6 0.000000303 -0.000000582 0.000001078 13 6 0.000000126 0.000000303 0.000001028 14 6 -0.000000336 0.000000514 -0.000001063 15 6 -0.000000170 -0.000000449 -0.000000693 16 6 -0.000000103 -0.000000326 0.000001341 17 6 -0.000000927 0.000001045 0.000000780 18 6 0.000000919 -0.000000752 -0.000001311 19 6 -0.000000008 -0.000000028 0.000001356 20 6 -0.000000911 0.000001231 0.000001734 21 6 0.000000271 -0.000000808 0.000002623 22 6 0.000000847 -0.000001098 -0.000001914 23 6 -0.000000562 0.000000721 0.000001609 24 6 0.000000035 -0.000000364 -0.000001824 25 6 0.000000023 -0.000000178 0.000002859 26 6 0.000000178 -0.000000754 -0.000002395 27 6 -0.000000184 0.000000280 -0.000001292 28 6 0.000000317 -0.000000480 -0.000002462 29 6 -0.000000683 0.000000684 -0.000001839 30 6 -0.000000113 0.000000308 -0.000002358 31 6 -0.000000876 0.000000459 -0.000002279 32 1 0.000000348 -0.000000592 -0.000000535 33 1 0.000000449 -0.000000722 0.000000711 34 1 0.000000793 -0.000001118 0.000000982 35 1 -0.000000624 0.000000931 -0.000001173 36 1 -0.000000584 0.000000768 -0.000000811 37 1 -0.000000265 0.000000316 -0.000001778 38 1 -0.000000546 0.000000701 0.000001087 39 1 -0.000000920 0.000001463 0.000001049 40 1 0.000000350 -0.000000444 0.000001585 41 1 -0.000001130 0.000001827 0.000001901 42 1 0.000000826 -0.000001340 0.000002782 43 1 0.000001131 -0.000001875 -0.000001856 44 1 -0.000000396 0.000000690 0.000003617 45 1 0.000000907 -0.000001298 -0.000002512 46 1 -0.000000474 0.000000721 -0.000001191 47 1 0.000000475 -0.000000792 -0.000002904 48 1 -0.000000875 0.000001257 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003617 RMS 0.000001219 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 0.000000094 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= -5.00D-11 DEPred=-2.22D-11 R= 2.25D+00 Trust test= 2.25D+00 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-9.65101166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 -0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 -0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 -0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 -0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 -0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12493 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 -0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 -0.00000 0.00000 -0.00000 -0.00000 2.08928 A79 2.10244 0.00000 0.00000 0.00000 0.00000 2.10244 A80 2.09146 0.00000 0.00000 -0.00000 -0.00000 2.09146 A81 2.09534 -0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00001 0.00001 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00001 -0.00001 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 -0.00000 0.00000 -0.00001 -0.00001 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00001 -0.00001 -0.76639 D7 1.34439 -0.00000 0.00000 -0.00001 -0.00001 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94366 -0.00000 0.00000 -0.00001 -0.00001 1.94364 D14 -2.26058 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19208 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00001 0.00001 -2.99269 D19 0.15679 0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 -0.00001 -0.00001 -0.93115 D31 1.22560 -0.00000 0.00000 -0.00001 -0.00001 1.22560 D32 -3.00740 -0.00000 0.00000 -0.00001 -0.00001 -3.00741 D33 -3.00152 -0.00000 0.00000 -0.00001 -0.00001 -3.00153 D34 -0.84477 -0.00000 0.00000 -0.00001 -0.00001 -0.84478 D35 1.20540 -0.00000 0.00000 -0.00001 -0.00001 1.20540 D36 1.17422 -0.00000 0.00000 -0.00001 -0.00001 1.17421 D37 -2.95222 -0.00000 0.00000 -0.00001 -0.00001 -2.95223 D38 -0.90204 -0.00000 0.00000 -0.00001 -0.00001 -0.90205 D39 1.23886 -0.00000 0.00000 0.00000 0.00000 1.23886 D40 -0.84210 -0.00000 0.00000 0.00000 0.00000 -0.84210 D41 -2.95201 -0.00000 0.00000 0.00000 0.00000 -2.95200 D42 -2.98731 0.00000 0.00000 0.00000 0.00000 -2.98731 D43 1.21492 0.00000 0.00000 0.00000 0.00000 1.21492 D44 -0.89499 0.00000 0.00000 0.00000 0.00000 -0.89499 D45 -0.88421 -0.00000 0.00000 0.00000 0.00000 -0.88421 D46 -2.96517 -0.00000 0.00000 0.00000 0.00000 -2.96516 D47 1.20811 -0.00000 0.00000 0.00000 0.00000 1.20811 D48 -3.05335 -0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 -0.00000 0.00000 0.00000 0.00000 0.07810 D50 1.15973 -0.00000 0.00000 0.00000 0.00000 1.15973 D51 -1.99200 -0.00000 0.00000 0.00000 0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 0.00000 0.00000 2.17977 D54 1.11599 0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12130 -0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 -0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88129 -0.00000 0.00000 -0.00002 -0.00002 1.88128 D64 -1.24754 -0.00000 0.00000 -0.00002 -0.00002 -1.24756 D65 -2.23666 -0.00000 0.00000 -0.00002 -0.00002 -2.23668 D66 0.91769 -0.00000 0.00000 -0.00002 -0.00002 0.91767 D67 -0.15295 -0.00000 0.00000 -0.00002 -0.00002 -0.15296 D68 3.00140 -0.00000 0.00000 -0.00002 -0.00002 3.00138 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01876 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00001 0.00001 0.00316 D86 -3.12594 0.00000 0.00000 -0.00001 -0.00001 -3.12595 D87 3.13002 0.00000 0.00000 0.00001 0.00001 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96452 -0.00000 0.00000 -0.00006 -0.00006 -2.96458 D90 0.17933 -0.00000 0.00000 -0.00006 -0.00006 0.17927 D91 0.19235 -0.00000 0.00000 -0.00006 -0.00006 0.19229 D92 -2.94699 -0.00000 0.00000 -0.00006 -0.00006 -2.94705 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.977181D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641739 2.626064 2 9 0 -3.561111 -1.002414 1.756592 3 9 0 -6.955646 -0.902764 -1.472385 4 8 0 -0.769952 0.268962 -1.209476 5 7 0 -2.130627 1.985610 0.760081 6 7 0 1.554265 -1.071634 0.258285 7 7 0 -1.849561 2.695023 -0.354459 8 7 0 -3.718501 3.485788 0.630277 9 7 0 8.607277 0.942423 -1.740282 10 6 0 -1.496286 -0.218676 -0.105499 11 6 0 -0.874462 -1.586272 0.302042 12 6 0 -1.374068 0.792763 1.062296 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802682 -2.538954 -0.892615 15 6 0 0.487237 -1.411439 0.912905 16 6 0 -3.933904 -0.794988 0.471490 17 6 0 -3.418631 -0.215428 -1.772593 18 6 0 2.653130 -0.967864 1.079330 19 6 0 -5.274814 -0.964059 0.165424 20 6 0 -4.753955 -0.374360 -2.131861 21 6 0 -3.251898 2.459098 1.323210 22 6 0 2.408397 -1.239976 2.402975 23 6 0 -5.662016 -0.746225 -1.150363 24 6 0 3.939747 -0.572674 0.493813 25 6 0 -2.830415 3.583200 -0.386444 26 6 0 5.137018 -0.648841 1.222031 27 6 0 3.977544 -0.103120 -0.828224 28 6 0 6.339013 -0.258791 0.653344 29 6 0 5.174337 0.288105 -1.408401 30 6 0 6.362767 0.213443 -0.667800 31 6 0 7.599863 0.615080 -1.259180 32 1 0 -1.534428 -2.011543 1.065250 33 1 0 -0.322360 1.061077 1.186865 34 1 0 -1.753689 0.384200 1.997454 35 1 0 -0.131598 -2.137451 -1.653286 36 1 0 -1.793618 -2.675179 -1.333742 37 1 0 -0.427007 -3.514964 -0.574574 38 1 0 -0.980848 1.219571 -1.284082 39 1 0 -2.686651 0.069182 -2.520298 40 1 0 -5.989028 -1.252778 0.927819 41 1 0 -5.091585 -0.214693 -3.150121 42 1 0 -3.676780 2.036292 2.222537 43 1 0 3.091389 -1.215981 3.240745 44 1 0 -2.896509 4.326363 -1.168919 45 1 0 5.135842 -1.027284 2.239290 46 1 0 3.051011 -0.047979 -1.389672 47 1 0 7.261724 -0.321951 1.221133 48 1 0 5.196975 0.653278 -2.430219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549449 4.266677 6.301180 0.000000 5 N 4.998503 3.459422 6.050407 2.945755 0.000000 6 N 2.562239 5.330740 8.685754 3.058350 4.814246 7 N 5.872954 4.588789 6.345545 2.789692 1.350728 8 N 7.093364 4.630045 5.844629 4.735674 2.188317 9 N 9.346145 12.809379 15.674216 9.416354 11.074413 10 C 3.816986 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110416 6.371543 2.395308 3.813933 12 C 3.594282 2.913394 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423331 2.826775 14 C 3.952536 4.121673 6.393138 2.825928 4.996651 15 C 1.749683 4.155507 7.832297 2.984757 4.291446 16 C 5.232140 1.354063 3.594606 3.737410 3.326682 17 C 6.231269 3.618674 3.615665 2.750861 3.594157 18 C 2.537153 6.251134 9.942035 4.299519 5.631097 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139678 4.562307 21 C 5.881786 3.502213 5.730202 4.167883 1.341102 22 C 1.712961 6.009099 10.139893 5.042678 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618541 11.076302 5.078465 6.592810 25 C 7.018088 5.114135 6.190369 3.988366 2.087228 26 C 4.704354 8.721709 12.391806 6.453439 7.744183 27 C 4.966230 8.020058 10.981303 4.777292 6.647951 28 C 6.078595 9.989124 13.478924 7.367904 8.762621 29 C 6.285158 9.380334 12.188467 5.947647 7.806813 30 C 6.760332 10.287825 13.389302 7.153473 8.793017 31 C 8.185127 11.673839 14.635988 8.377116 10.031859 32 H 2.798066 2.367222 6.087576 3.310515 4.052877 33 H 3.247180 3.882279 7.411394 2.563247 2.075267 34 H 3.287752 2.290739 6.384075 3.356400 2.058564 35 H 4.398905 4.967609 6.937204 2.528890 5.178811 36 H 4.822861 3.933490 5.459598 3.119504 5.120608 37 H 3.893308 4.644336 7.088919 3.852117 5.911001 38 H 5.147885 4.565158 6.343341 0.976575 2.467268 39 H 6.424911 4.494973 4.501902 2.330643 3.839628 40 H 6.968559 2.577660 2.611099 5.841446 5.040095 41 H 8.343926 5.199874 2.600570 4.761989 5.375713 42 H 5.775816 3.076397 5.748170 4.832372 2.128835 43 H 2.450048 6.819390 11.102009 6.076140 6.608579 44 H 7.960983 6.115241 6.626647 4.581090 3.128377 45 H 4.437414 8.710373 12.648957 6.960793 8.004196 46 H 4.891120 7.384449 10.043439 3.838317 5.967101 47 H 6.783149 10.857417 14.481919 8.412185 9.682647 48 H 7.108837 9.847577 12.289219 6.102633 8.102276 6 7 8 9 10 6 N 0.000000 7 N 5.113628 0.000000 8 N 6.979293 2.255649 0.000000 9 N 7.602347 10.692874 12.806758 0.000000 10 C 3.188375 2.945577 4.382084 10.300614 0.000000 11 C 2.483039 4.439740 5.824267 10.023411 1.556622 12 C 3.563361 2.419066 3.596580 10.368418 1.549739 13 C 4.629673 3.311498 4.123604 11.727967 1.531760 14 C 3.005462 5.364707 6.864308 10.069055 2.546435 15 C 1.297128 4.891816 6.461498 8.860875 2.528675 16 C 5.499271 4.148114 4.289132 12.852694 2.570415 17 C 5.439416 3.597751 4.422975 12.081561 2.544528 18 C 1.375641 5.978855 7.786806 6.859393 4.379812 19 C 6.830557 5.039000 4.737018 14.141387 3.860864 20 C 6.781786 4.584297 4.858222 13.431670 3.839634 21 C 6.057998 2.199269 1.323619 12.342014 3.506260 22 C 2.314644 6.420114 7.938147 7.768884 4.752057 23 C 7.359680 5.197160 4.985767 14.380969 4.327050 24 C 2.448461 6.701752 8.668246 5.391895 5.480414 25 C 6.427175 1.323615 1.353480 11.816403 4.038947 26 C 3.734123 7.904367 9.791095 4.832196 6.778502 27 C 2.826801 6.481451 8.616067 4.833160 5.522545 28 C 4.869354 8.763186 10.732008 3.509613 7.872062 29 C 4.210897 7.499279 9.667675 3.510464 6.815540 30 C 5.062682 8.584797 10.678259 2.592191 7.890984 31 C 6.457318 9.717834 11.828625 1.163398 9.206848 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988718 2.716211 4.209845 9.397908 2.164734 34 H 4.010825 3.298573 3.917845 11.028685 2.202754 35 H 2.762644 5.290666 7.049918 9.266128 2.817750 36 H 4.039087 5.459047 6.746856 11.019570 2.762498 37 H 3.254067 6.374641 7.829184 10.141275 3.496985 38 H 3.749041 1.948287 4.036738 9.602972 1.929582 39 H 5.196859 3.505228 4.760676 11.354460 2.707597 40 H 7.575115 5.862130 5.262874 14.999660 4.724600 41 H 7.517905 5.176186 5.465376 13.819746 4.711254 42 H 6.393850 3.227006 2.153619 12.953708 3.906301 43 H 3.358371 7.254959 8.677314 7.739145 5.765304 44 H 7.140355 2.102550 2.149266 12.004774 4.873281 45 H 4.093170 8.329403 10.067578 5.636275 7.080748 46 H 2.450282 5.710633 7.898987 5.654725 4.728229 47 H 5.836453 9.726259 11.636723 3.489862 8.858518 48 H 4.844865 7.624380 9.842533 3.491386 7.138933 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485683 17 C 3.557544 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395273 5.858884 4.277795 2.217103 19 C 4.446224 4.371112 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400153 5.990748 5.397272 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073049 5.064666 2.795423 5.185888 6.520192 24 C 4.923491 5.515816 6.979311 5.317808 3.577567 25 C 5.569847 3.465015 4.005093 6.469056 6.135271 26 C 6.153296 6.670680 8.285592 6.582119 4.722030 27 C 5.198000 5.745993 6.965665 5.365445 4.114057 28 C 7.343014 7.795168 9.378954 7.654604 5.969862 29 C 6.559487 7.017167 8.230606 6.631973 5.499619 30 C 7.520442 7.949054 9.357856 7.679186 6.297675 31 C 8.893680 9.271044 10.651394 8.982487 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862895 4.219211 3.069579 35 H 2.163089 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740341 3.883480 2.130571 3.605698 4.904353 40 H 5.163487 5.049770 3.426916 5.645034 6.478226 41 H 5.619856 5.707833 3.426486 5.375240 7.004544 42 H 4.966312 2.862692 3.708377 6.236785 5.562466 43 H 4.949855 5.359198 7.150850 5.830841 3.498378 44 H 6.419630 4.447749 4.797352 7.182829 6.978976 45 H 6.339491 6.861255 8.568462 6.881863 4.849370 46 H 4.542860 5.128384 6.104233 4.615515 3.705916 47 H 8.284972 8.708887 10.371852 8.626568 6.868453 48 H 7.024470 7.442831 8.469462 6.967817 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750252 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432147 4.094495 6.831756 4.141336 4.714041 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707784 1.467783 9.228714 9.083718 25 C 4.595896 4.086194 7.275296 5.192033 4.733790 26 C 9.103092 9.074951 2.508354 10.470053 10.447740 27 C 8.047294 7.457067 2.478026 9.345303 8.832447 28 C 10.288509 10.054784 3.777563 11.645448 11.437861 29 C 9.363072 8.615409 3.758024 10.640939 9.976634 30 C 10.408475 9.852930 4.267242 11.726639 11.228112 31 C 11.747820 11.061669 5.696008 13.049156 12.424064 32 H 2.755003 3.850922 4.315682 3.987154 4.823612 33 H 4.123104 4.469312 3.603013 5.447138 5.719568 34 H 2.910736 4.164714 4.700115 4.191951 5.160257 35 H 4.557895 3.809592 4.073062 5.580074 4.970282 36 H 3.372656 2.980543 5.339607 4.158625 3.833322 37 H 4.559698 4.612158 4.325548 5.527743 5.568753 38 H 3.982589 2.870653 4.855551 5.030651 4.182784 39 H 3.354582 1.084370 6.522732 3.870307 2.149734 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167108 8.856417 3.404109 1.084593 42 H 3.338925 4.593251 7.099270 3.973353 5.092380 43 H 7.563117 8.277380 2.219313 8.917086 9.545818 44 H 5.476802 4.611387 7.992619 5.951921 5.145305 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267116 6.483126 2.664670 8.519207 7.846965 47 H 11.230663 11.092507 4.655797 12.597285 12.474848 48 H 9.689703 8.684226 4.627762 10.909240 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711829 8.831850 0.000000 24 C 7.848522 2.536774 9.743064 0.000000 25 C 2.089060 7.647812 5.229289 7.992573 0.000000 26 C 8.946699 3.031409 11.056983 1.403410 9.163915 27 C 7.966082 3.767666 9.666358 1.403456 7.754511 28 C 9.991057 4.412899 12.145603 2.424965 9.996023 29 C 9.120106 4.950963 10.888662 2.425607 8.716541 30 C 10.072183 5.213361 12.072665 2.799706 9.795357 31 C 11.306187 6.618454 13.332008 4.228498 10.879435 32 H 4.796132 4.234465 4.852520 5.688891 5.923525 33 H 3.248884 3.772373 6.102533 4.616819 3.889312 34 H 2.646589 4.486129 5.144087 5.965883 4.132301 35 H 6.302702 4.869322 5.724855 4.861524 6.450918 36 H 5.962112 5.803429 4.326546 6.374320 6.414018 37 H 6.875391 4.699031 5.950022 5.372808 7.496378 38 H 3.673155 5.579492 5.078934 5.530398 3.132634 39 H 4.561114 7.205000 3.375561 7.307940 4.113675 40 H 4.628849 8.526019 2.163879 9.961500 5.923750 41 H 5.526690 9.388174 2.146381 9.745325 5.212944 42 H 1.080777 6.913456 4.802085 8.234481 3.148975 43 H 7.577627 1.081162 9.804315 2.946047 8.441351 44 H 3.134276 8.478478 5.777501 8.573193 1.081169 45 H 9.129526 2.740618 11.320887 2.164256 9.571431 46 H 7.305602 4.027155 8.744236 2.147713 6.984490 47 H 10.875702 5.078809 13.146370 3.409895 10.940099 48 H 9.419802 5.892397 11.023354 3.410798 8.786379 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811000 6.132631 8.076688 7.510982 8.385685 33 H 5.721001 4.889285 6.811798 6.127525 6.989219 34 H 7.010727 6.408508 8.228724 7.720532 8.544565 35 H 6.183989 4.658785 7.121708 5.839198 6.976723 36 H 7.659747 6.338560 8.713618 7.572253 8.678377 37 H 6.511592 5.577194 7.608514 6.821558 7.746660 38 H 6.870214 5.151987 7.714891 6.226506 7.437794 39 H 8.702319 6.877812 9.572992 7.942252 9.238210 40 H 11.146309 10.185184 12.371094 11.508821 12.540441 41 H 11.132318 9.362305 12.046861 10.424756 11.728060 42 H 9.267901 8.513102 10.394513 9.725335 10.605156 43 H 2.929412 4.310480 4.261211 5.311827 5.293571 44 H 9.747146 8.184681 10.470872 9.027925 10.144034 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396093 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303232 3.305282 0.000000 34 H 9.906962 2.580051 1.778741 0.000000 35 H 8.216279 3.061735 4.281755 4.724172 0.000000 36 H 9.953333 2.502549 4.741062 4.523081 1.775829 37 H 9.052988 2.485091 4.904464 4.855810 1.774381 38 H 8.602013 4.033101 2.562089 3.473270 3.482403 39 H 10.377899 4.302695 4.507414 4.623822 3.485574 40 H 13.889918 4.520849 6.126350 4.664967 6.461752 41 H 12.858344 5.800981 6.571342 6.164231 5.526208 42 H 11.887173 4.723765 3.643597 2.545260 6.708983 43 H 6.627854 5.173382 4.588801 5.251774 5.931972 44 H 11.133535 6.856809 4.778918 5.183879 7.047001 45 H 4.583454 6.843949 5.938082 7.036789 6.643082 46 H 4.598775 5.559539 4.387274 5.894450 3.816331 47 H 2.672886 8.958309 7.709232 9.076287 8.137538 48 H 2.673324 8.039363 6.611554 8.245509 6.065104 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120407 4.662395 2.400289 0.000000 40 H 4.973867 6.189568 6.007236 4.954068 0.000000 41 H 4.497756 6.267656 4.736810 2.502193 4.302630 42 H 6.196078 7.014364 4.497940 5.229184 4.223833 43 H 6.849707 5.676363 6.556606 8.259963 9.370430 44 H 7.089790 8.242456 3.651736 4.471449 6.714670 45 H 7.968659 6.712054 7.407860 9.222109 11.204175 46 H 5.511418 4.978049 4.227732 5.849171 9.409815 47 H 9.698674 8.516835 8.751707 10.635856 13.286644 48 H 7.819800 7.242019 6.308709 7.905747 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994503 0.000000 43 H 10.431050 7.577740 0.000000 44 H 5.418921 4.165960 9.274570 0.000000 45 H 11.589060 9.329956 2.284361 10.236996 0.000000 46 H 8.332397 7.915517 4.775628 7.386244 4.298246 47 H 13.104335 11.234544 4.719091 11.424048 2.460389 48 H 10.350174 10.114564 6.331466 8.977022 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213187518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670314468 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 827. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2203 2166. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1273 578. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000901 -0.000001221 -0.000001076 2 9 0.000000611 -0.000000921 0.000000695 3 9 -0.000000779 0.000000891 0.000002100 4 8 -0.000000512 0.000000660 0.000000378 5 7 -0.000000048 -0.000000278 0.000002066 6 7 -0.000000073 -0.000000108 -0.000001160 7 7 -0.000000008 -0.000000075 0.000001975 8 7 0.000000272 -0.000000634 0.000003298 9 7 -0.000000780 0.000000810 -0.000002631 10 6 -0.000000111 -0.000000021 0.000000542 11 6 0.000000103 -0.000000159 -0.000000548 12 6 0.000000511 -0.000000566 0.000000934 13 6 -0.000000351 0.000000291 0.000000816 14 6 -0.000000400 0.000000454 -0.000001115 15 6 0.000000637 -0.000000702 -0.000001069 16 6 0.000000380 -0.000000185 0.000001042 17 6 -0.000000524 0.000001034 0.000001434 18 6 0.000000084 -0.000000538 -0.000001564 19 6 0.000000073 -0.000000022 0.000001516 20 6 -0.000000768 0.000001249 0.000001582 21 6 0.000000742 -0.000000667 0.000002766 22 6 0.000000943 -0.000001702 -0.000001445 23 6 -0.000000292 0.000000733 0.000001835 24 6 0.000000211 -0.000000346 -0.000001809 25 6 -0.000000039 0.000000541 0.000003440 26 6 0.000000686 -0.000000783 -0.000002250 27 6 -0.000000350 0.000000487 -0.000001711 28 6 0.000000221 -0.000000463 -0.000002608 29 6 -0.000000404 0.000000705 -0.000001709 30 6 -0.000000254 0.000000256 -0.000002216 31 6 -0.000000313 0.000000612 -0.000002617 32 1 0.000000412 -0.000000588 -0.000000509 33 1 0.000000495 -0.000000641 0.000000775 34 1 0.000000730 -0.000001121 0.000000860 35 1 -0.000000654 0.000000922 -0.000001102 36 1 -0.000000514 0.000000754 -0.000000796 37 1 -0.000000254 0.000000315 -0.000001797 38 1 -0.000000394 0.000000767 0.000001067 39 1 -0.000000934 0.000001429 0.000001124 40 1 0.000000349 -0.000000452 0.000001617 41 1 -0.000001216 0.000001833 0.000001802 42 1 0.000000893 -0.000001127 0.000002450 43 1 0.000001292 -0.000001894 -0.000001807 44 1 -0.000000362 0.000000671 0.000003525 45 1 0.000000806 -0.000001395 -0.000002467 46 1 -0.000000539 0.000000730 -0.000001146 47 1 0.000000443 -0.000000819 -0.000002924 48 1 -0.000000923 0.000001286 -0.000001563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003525 RMS 0.000001214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000064 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= 5.00D-11 DEPred=-2.98D-11 R=-1.68D+00 Trust test=-1.68D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-6.65793858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Quartic linear search produced a step of -0.84464. Iteration 1 RMS(Cart)= 0.00004392 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 -0.00000 0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 -0.00000 0.00000 2.66184 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 -0.00000 0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 -0.00000 0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 -0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 -0.00000 0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 -0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 -0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 -0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 0.00000 2.63034 R31 2.04916 -0.00000 -0.00000 0.00000 -0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 -0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 -0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 -0.00000 0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 -0.00000 0.00000 1.86033 A3 2.09135 -0.00000 -0.00000 0.00000 -0.00000 2.09135 A4 1.91243 0.00000 0.00000 -0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 -0.00000 0.00000 2.26738 A6 1.95590 -0.00000 -0.00000 0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 -0.00000 0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 -0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 0.00000 1.90073 A11 1.93624 -0.00000 -0.00000 0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 -0.00000 0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 0.00000 1.90887 A14 1.91610 -0.00000 -0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 -0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 -0.00000 0.00000 0.00000 1.90790 A20 1.88392 -0.00000 -0.00000 0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 -0.00000 -0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 -0.00000 -0.00000 0.00000 -0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 -0.00000 -0.00000 0.00000 -0.00000 2.10572 A29 2.03453 0.00000 0.00000 -0.00000 0.00000 2.03453 A30 1.92218 -0.00000 -0.00000 0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 -0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 -0.00000 0.00000 1.92301 A33 1.89874 0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 0.00000 1.89659 A35 1.89406 -0.00000 -0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 0.00000 1.98363 A37 2.12125 -0.00000 -0.00000 0.00000 -0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 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-3.14011 D119 3.13391 -0.00000 -0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 -0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000289 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.897470D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758226 -1.641740 2.626069 2 9 0 -3.561106 -1.002403 1.756600 3 9 0 -6.955654 -0.902763 -1.472363 4 8 0 -0.769954 0.268936 -1.209492 5 7 0 -2.130612 1.985610 0.760053 6 7 0 1.554261 -1.071640 0.258288 7 7 0 -1.849547 2.695009 -0.354496 8 7 0 -3.718469 3.485807 0.630249 9 7 0 8.607265 0.942466 -1.740263 10 6 0 -1.496285 -0.218688 -0.105506 11 6 0 -0.874465 -1.586282 0.302047 12 6 0 -1.374060 0.792762 1.062278 13 6 0 -2.971539 -0.418626 -0.465978 14 6 0 -0.802689 -2.538976 -0.892600 15 6 0 0.487235 -1.411447 0.912909 16 6 0 -3.933903 -0.794985 0.471498 17 6 0 -3.418637 -0.215445 -1.772592 18 6 0 2.653126 -0.967867 1.079332 19 6 0 -5.274815 -0.964052 0.165439 20 6 0 -4.753963 -0.374375 -2.131853 21 6 0 -3.251872 2.459118 1.323188 22 6 0 2.408395 -1.239978 2.402978 23 6 0 -5.662022 -0.746228 -1.150348 24 6 0 3.939741 -0.572671 0.493817 25 6 0 -2.830390 3.583199 -0.386480 26 6 0 5.137022 -0.648910 1.222010 27 6 0 3.977526 -0.103039 -0.828192 28 6 0 6.339017 -0.258849 0.653328 29 6 0 5.174317 0.288197 -1.408365 30 6 0 6.362758 0.213466 -0.667788 31 6 0 7.599852 0.615113 -1.259165 32 1 0 -1.534432 -2.011544 1.065259 33 1 0 -0.322350 1.061071 1.186843 34 1 0 -1.753682 0.384210 1.997439 35 1 0 -0.131602 -2.137482 -1.653275 36 1 0 -1.793624 -2.675201 -1.333727 37 1 0 -0.427018 -3.514984 -0.574550 38 1 0 -0.980844 1.219545 -1.284104 39 1 0 -2.686659 0.069155 -2.520302 40 1 0 -5.989027 -1.252762 0.927840 41 1 0 -5.091597 -0.214714 -3.150113 42 1 0 -3.676752 2.036325 2.222523 43 1 0 3.091387 -1.215975 3.240747 44 1 0 -2.896482 4.326355 -1.168962 45 1 0 5.135854 -1.027421 2.239244 46 1 0 3.050985 -0.047846 -1.389623 47 1 0 7.261735 -0.322065 1.221096 48 1 0 5.196947 0.653431 -2.430162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452118 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549456 4.266677 6.301180 0.000000 5 N 4.998507 3.459427 6.050405 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814232 7 N 5.872959 4.588792 6.345544 2.789690 1.350727 8 N 7.093366 4.630060 5.844646 4.735678 2.188317 9 N 9.346142 12.809364 15.674217 9.416347 11.074373 10 C 3.816989 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594286 2.913395 6.360299 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952534 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984760 4.291443 16 C 5.232136 1.354063 3.594606 3.737410 3.326684 17 C 6.231270 3.618674 3.615665 2.750860 3.594154 18 C 2.537152 6.251124 9.942034 4.299520 5.631084 19 C 6.550691 2.338817 2.347631 4.868724 4.352021 20 C 7.391094 4.115507 2.358297 4.139678 4.562304 21 C 5.881787 3.502227 5.730214 4.167888 1.341102 22 C 1.712962 6.009091 10.139891 5.042684 5.805704 23 C 7.502190 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076302 5.078463 6.592790 25 C 7.018091 5.114145 6.190380 3.988369 2.087227 26 C 4.704354 8.721707 12.391808 6.453449 7.744198 27 C 4.966227 8.020036 10.981300 4.777271 6.647882 28 C 6.078595 9.989119 13.478926 7.367911 8.762625 29 C 6.285155 9.380313 12.188465 5.947628 7.806744 30 C 6.760330 10.287811 13.389302 7.153468 8.792984 31 C 8.185125 11.673824 14.635989 8.377109 10.031822 32 H 2.798065 2.367218 6.087575 3.310515 4.052878 33 H 3.247184 3.882279 7.411393 2.563250 2.075267 34 H 3.287755 2.290737 6.384069 3.356400 2.058563 35 H 4.398902 4.967610 6.937215 2.528890 5.178811 36 H 4.822859 3.933493 5.459608 3.119500 5.120609 37 H 3.893303 4.644334 7.088925 3.852117 5.911001 38 H 5.147890 4.565160 6.343343 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330642 3.839624 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343927 5.199874 2.600570 4.761988 5.375710 42 H 5.775816 3.076415 5.748184 4.832377 2.128835 43 H 2.450050 6.819382 11.102006 6.076146 6.608575 44 H 7.960987 6.115251 6.626659 4.581093 3.128377 45 H 4.437415 8.710378 12.648958 6.960811 8.004242 46 H 4.891116 7.384418 10.043433 3.838277 5.966992 47 H 6.783150 10.857417 14.481923 8.412198 9.682671 48 H 7.108834 9.847550 12.289216 6.102604 8.102178 6 7 8 9 10 6 N 0.000000 7 N 5.113614 0.000000 8 N 6.979280 2.255649 0.000000 9 N 7.602348 10.692833 12.806702 0.000000 10 C 3.188370 2.945577 4.382091 10.300603 0.000000 11 C 2.483039 4.439739 5.824273 10.023413 1.556622 12 C 3.563349 2.419066 3.596581 10.368389 1.549739 13 C 4.629670 3.311498 4.123617 11.727961 1.531760 14 C 3.005467 5.364706 6.864318 10.069071 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499267 4.148116 4.289148 12.852685 2.570415 17 C 5.439417 3.597748 4.422987 12.081561 2.544528 18 C 1.375640 5.978845 7.786790 6.859392 4.379808 19 C 6.830554 5.039001 4.737036 14.141381 3.860864 20 C 6.781787 4.584294 4.858236 13.431673 3.839634 21 C 6.057984 2.199269 1.323620 12.341965 3.506266 22 C 2.314645 6.420113 7.938140 7.768880 4.752058 23 C 7.359680 5.197159 4.985784 14.380968 4.327050 24 C 2.448461 6.701733 8.668220 5.391895 5.480408 25 C 6.427162 1.323615 1.353480 11.816351 4.038951 26 C 3.734119 7.904386 9.791107 4.832196 6.778507 27 C 2.826808 6.481377 8.615986 4.833160 5.522523 28 C 4.869351 8.763193 10.732008 3.509613 7.872064 29 C 4.210902 7.499204 9.667590 3.510463 6.815520 30 C 5.062683 8.584763 10.678214 2.592191 7.890974 31 C 6.457319 9.717795 11.828574 1.163398 9.206838 32 H 3.327859 4.926119 5.931283 10.929371 2.141607 33 H 2.988702 2.716212 4.209841 9.397874 2.164734 34 H 4.010814 3.298573 3.917844 11.028658 2.202753 35 H 2.762648 5.290665 7.049927 9.266145 2.817750 36 H 4.039091 5.459046 6.746870 11.019586 2.762498 37 H 3.254077 6.374640 7.829193 10.141302 3.496985 38 H 3.749034 1.948284 4.036742 9.602951 1.929582 39 H 5.196861 3.505222 4.760684 11.354464 2.707597 40 H 7.575110 5.862131 5.262892 14.999651 4.724600 41 H 7.517908 5.176181 5.465388 13.819753 4.711254 42 H 6.393838 3.227006 2.153619 12.953659 3.906308 43 H 3.358371 7.254957 8.677304 7.739136 5.765304 44 H 7.140343 2.102550 2.149265 12.004719 4.873285 45 H 4.093160 8.329454 10.067628 5.636277 7.080761 46 H 2.450295 5.710513 7.898866 5.654725 4.728193 47 H 5.836448 9.726288 11.636747 3.489862 8.858526 48 H 4.844873 7.624270 9.842413 3.491385 7.138905 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637755 1.395858 3.607820 4.888575 18 C 3.664766 4.395262 5.858882 4.277798 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400163 5.990756 5.397269 22 C 3.912928 4.498497 6.152171 4.781139 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005102 6.469062 6.135269 26 C 6.153290 6.670691 8.285595 6.582104 4.722026 27 C 5.198006 5.745939 6.965651 5.365481 4.114061 28 C 7.343010 7.795170 9.378956 7.654595 5.969859 29 C 6.559493 7.017115 8.230593 6.632007 5.499622 30 C 7.520444 7.949029 9.357850 7.679199 6.297676 31 C 8.893682 9.271017 10.651388 8.982502 7.708059 32 H 1.094942 2.808889 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183809 3.525533 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733727 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740343 3.883477 2.130571 3.605704 4.904356 40 H 5.163487 5.049769 3.426916 5.645038 6.478223 41 H 5.619858 5.707830 3.426486 5.375249 7.004547 42 H 4.966319 2.862693 3.708389 6.236796 5.562464 43 H 4.949856 5.359195 7.150849 5.830842 3.498379 44 H 6.419633 4.447750 4.797360 7.182835 6.978975 45 H 6.339480 6.861290 8.568470 6.881827 4.849362 46 H 4.542872 5.128300 6.104210 4.615578 3.705924 47 H 8.284966 8.708905 10.371858 8.626549 6.868449 48 H 7.024480 7.442760 8.469444 6.967868 6.133615 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617272 6.750253 0.000000 19 C 1.385750 2.785996 7.980442 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432161 4.094503 6.831741 4.141350 4.714050 22 C 6.644800 7.241502 1.373309 8.007149 8.521346 23 C 2.370476 2.387822 8.611752 1.388766 1.387875 24 C 7.876813 7.707785 1.467783 9.228709 9.083720 25 C 4.595907 4.086201 7.275283 5.192044 4.733799 26 C 9.103092 9.074957 2.508353 10.470053 10.447744 27 C 8.047279 7.457061 2.478026 9.345291 8.832444 28 C 10.288507 10.054789 3.777563 11.645447 11.437866 29 C 9.363057 8.615404 3.758024 10.640928 9.976632 30 C 10.408466 9.852931 4.267241 11.726633 11.228114 31 C 11.747812 11.061670 5.696007 13.049150 12.424067 32 H 2.755000 3.850922 4.315681 3.987152 4.823612 33 H 4.123103 4.469312 3.602999 5.447137 5.719567 34 H 2.910732 4.164709 4.700105 4.191946 5.160251 35 H 4.557900 3.809601 4.073064 5.580081 4.970293 36 H 3.372662 2.980548 5.339609 4.158632 3.833330 37 H 4.559699 4.612163 4.325554 5.527746 5.568759 38 H 3.982591 2.870654 4.855547 5.030653 4.182785 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338942 4.593260 7.099254 3.973369 5.092391 43 H 7.563113 8.277382 2.219312 8.917081 9.545818 44 H 5.476812 4.611395 7.992606 5.951933 5.145314 45 H 9.243346 9.483325 2.740964 10.615400 10.832426 46 H 7.267093 6.483114 2.664670 8.519190 7.846958 47 H 11.230666 11.092515 4.655797 12.597288 12.474856 48 H 9.689683 8.684217 4.627762 10.909225 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847472 0.000000 23 C 4.711841 8.831848 0.000000 24 C 7.848497 2.536773 9.743062 0.000000 25 C 2.089060 7.647809 5.229299 7.992550 0.000000 26 C 8.946710 3.031412 11.056985 1.403410 9.163931 27 C 7.966008 3.767661 9.666352 1.403456 7.754430 28 C 9.991056 4.412899 12.145605 2.424964 9.996027 29 C 9.120030 4.950958 10.888657 2.425607 8.716457 30 C 10.072142 5.213357 12.072664 2.799705 9.795316 31 C 11.306141 6.618450 13.332007 4.228497 10.879387 32 H 4.796138 4.234465 4.852519 5.688891 5.923529 33 H 3.248880 3.772370 6.102532 4.616798 3.889311 34 H 2.646589 4.486127 5.144081 5.965867 4.132300 35 H 6.302710 4.869321 5.724864 4.861530 6.450924 36 H 5.962124 5.803430 4.326554 6.374325 6.414026 37 H 6.875399 4.699031 5.950028 5.372820 7.496384 38 H 3.673158 5.579495 5.078936 5.530388 3.132636 39 H 4.561119 7.205004 3.375561 7.307943 4.113680 40 H 4.628863 8.526013 2.163879 9.961493 5.923761 41 H 5.526698 9.388177 2.146381 9.745329 5.212952 42 H 1.080777 6.913446 4.802099 8.234456 3.148975 43 H 7.577617 1.081162 9.804313 2.946043 8.441344 44 H 3.134276 8.478475 5.777513 8.573169 1.081169 45 H 9.129571 2.740625 11.320890 2.164255 9.571483 46 H 7.305492 4.027148 8.744226 2.147713 6.984365 47 H 10.875722 5.078811 13.146375 3.409895 10.940127 48 H 9.419696 5.892390 11.023347 3.410798 8.786257 26 27 28 29 30 26 C 0.000000 27 C 2.417796 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810995 6.132637 8.076684 7.510988 8.385686 33 H 5.721015 4.889218 6.811801 6.127462 6.989189 34 H 7.010737 6.408460 8.228726 7.720486 8.544542 35 H 6.183972 4.658825 7.121698 5.839236 6.976736 36 H 7.659733 6.338593 8.713609 7.572285 8.678389 37 H 6.511571 5.577249 7.608503 6.821612 7.746682 38 H 6.870227 5.151943 7.714898 6.226464 7.437777 39 H 8.702327 6.877808 9.573000 7.942249 9.238213 40 H 11.146307 10.185171 12.371091 11.508808 12.540433 41 H 11.132324 9.362307 12.046869 10.424759 11.728066 42 H 9.267909 8.513033 10.394510 9.725263 10.605116 43 H 2.929417 4.310468 4.261212 5.311815 5.293564 44 H 9.747163 8.184598 10.470877 9.027837 10.143991 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084772 3.876767 2.149841 3.399584 47 H 2.149706 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784551 0.000000 33 H 8.303199 3.305282 0.000000 34 H 9.906937 2.580052 1.778741 0.000000 35 H 8.216294 3.061735 4.281752 4.724171 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053013 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033101 2.562091 3.473269 3.482403 39 H 10.377902 4.302694 4.507414 4.623818 3.485584 40 H 13.889910 4.520846 6.126348 4.664962 6.461758 41 H 12.858351 5.800981 6.571342 6.164226 5.526221 42 H 11.887128 4.723774 3.643593 2.545260 6.708991 43 H 6.627846 5.173382 4.588798 5.251772 5.931971 44 H 11.133485 6.856813 4.778917 5.183879 7.047007 45 H 4.583456 6.843936 5.938126 7.036824 6.643044 46 H 4.598775 5.559551 4.387170 5.894378 3.816405 47 H 2.672886 8.958303 7.709253 9.076304 8.137517 48 H 2.673323 8.039373 6.611470 8.245446 6.065161 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819332 0.000000 39 H 3.120410 4.662400 2.400289 0.000000 40 H 4.973875 6.189570 6.007238 4.954067 0.000000 41 H 4.497764 6.267664 4.736811 2.502194 4.302630 42 H 6.196093 7.014373 4.497943 5.229190 4.223851 43 H 6.849707 5.676364 6.556608 8.259967 9.370423 44 H 7.089798 8.242462 3.651739 4.471454 6.714683 45 H 7.968624 6.712001 7.407890 9.222118 11.204176 46 H 5.511475 4.978141 4.227653 5.849160 9.409797 47 H 9.698655 8.516807 8.751725 10.635866 13.286644 48 H 7.819849 7.242096 6.308647 7.905741 11.833671 41 42 43 44 45 41 H 0.000000 42 H 5.994512 0.000000 43 H 10.431052 7.577728 0.000000 44 H 5.418930 4.165960 9.274564 0.000000 45 H 11.589065 9.329998 2.284383 10.237051 0.000000 46 H 8.332395 7.915416 4.775613 7.386115 4.298246 47 H 13.104344 11.234562 4.719096 11.424078 2.460391 48 H 10.350176 10.114465 6.331451 8.976891 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865642 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8217096823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7674223931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.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 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 418. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 2329 2242. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001037 -0.000001526 -0.000001173 2 9 0.000000630 -0.000000935 0.000000761 3 9 -0.000000608 0.000000905 0.000002147 4 8 -0.000000445 0.000000678 0.000000514 5 7 0.000000362 -0.000000331 0.000002109 6 7 0.000000022 -0.000000185 -0.000001285 7 7 0.000000002 0.000000210 0.000002266 8 7 0.000000425 -0.000000406 0.000003464 9 7 -0.000000610 0.000000848 -0.000002723 10 6 -0.000000076 0.000000026 0.000000433 11 6 0.000000089 -0.000000221 -0.000000541 12 6 0.000000343 -0.000000601 0.000001000 13 6 -0.000000275 0.000000272 0.000000878 14 6 -0.000000388 0.000000525 -0.000001103 15 6 0.000000376 -0.000000432 -0.000000896 16 6 0.000000233 -0.000000202 0.000000987 17 6 -0.000000576 0.000001019 0.000001332 18 6 0.000000293 -0.000000660 -0.000001480 19 6 0.000000161 -0.000000032 0.000001572 20 6 -0.000000754 0.000001271 0.000001597 21 6 0.000000431 -0.000000735 0.000002569 22 6 0.000000882 -0.000001474 -0.000001518 23 6 -0.000000499 0.000000704 0.000001754 24 6 0.000000181 -0.000000383 -0.000001809 25 6 -0.000000227 0.000000288 0.000003061 26 6 0.000000603 -0.000000673 -0.000002205 27 6 -0.000000258 0.000000344 -0.000001742 28 6 0.000000296 -0.000000409 -0.000002747 29 6 -0.000000313 0.000000712 -0.000001668 30 6 -0.000000107 0.000000302 -0.000002312 31 6 -0.000000797 0.000000466 -0.000002347 32 1 0.000000429 -0.000000611 -0.000000541 33 1 0.000000481 -0.000000655 0.000000723 34 1 0.000000804 -0.000001086 0.000000897 35 1 -0.000000646 0.000000923 -0.000001129 36 1 -0.000000519 0.000000767 -0.000000783 37 1 -0.000000258 0.000000323 -0.000001783 38 1 -0.000000447 0.000000725 0.000001047 39 1 -0.000000955 0.000001426 0.000001096 40 1 0.000000323 -0.000000450 0.000001592 41 1 -0.000001205 0.000001831 0.000001809 42 1 0.000000934 -0.000001172 0.000002509 43 1 0.000001234 -0.000001903 -0.000001804 44 1 -0.000000357 0.000000685 0.000003545 45 1 0.000000824 -0.000001328 -0.000002469 46 1 -0.000000550 0.000000719 -0.000001150 47 1 0.000000409 -0.000000803 -0.000002909 48 1 -0.000000935 0.000001245 -0.000001542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003545 RMS 0.000001209 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 0.000000045 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= -2.64D-11 DEPred=-1.90D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-3.31584531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 -0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66184 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 -0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 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D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.379484D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641746 2.626063 2 9 0 -3.561111 -1.002409 1.756594 3 9 0 -6.955648 -0.902761 -1.472380 4 8 0 -0.769953 0.268957 -1.209480 5 7 0 -2.130622 1.985609 0.760078 6 7 0 1.554263 -1.071636 0.258285 7 7 0 -1.849557 2.695021 -0.354464 8 7 0 -3.718493 3.485791 0.630275 9 7 0 8.607273 0.942435 -1.740277 10 6 0 -1.496286 -0.218678 -0.105501 11 6 0 -0.874463 -1.586274 0.302041 12 6 0 -1.374065 0.792762 1.062292 13 6 0 -2.971537 -0.418618 -0.465978 14 6 0 -0.802684 -2.538958 -0.892614 15 6 0 0.487237 -1.411442 0.912904 16 6 0 -3.933904 -0.794985 0.471492 17 6 0 -3.418632 -0.215431 -1.772593 18 6 0 2.653129 -0.967867 1.079330 19 6 0 -5.274815 -0.964055 0.165427 20 6 0 -4.753956 -0.374362 -2.131860 21 6 0 -3.251891 2.459101 1.323208 22 6 0 2.408397 -1.239983 2.402975 23 6 0 -5.662018 -0.746224 -1.150360 24 6 0 3.939745 -0.572674 0.493813 25 6 0 -2.830409 3.583200 -0.386448 26 6 0 5.137016 -0.648843 1.222031 27 6 0 3.977542 -0.103115 -0.828221 28 6 0 6.339012 -0.258790 0.653345 29 6 0 5.174334 0.288113 -1.408397 30 6 0 6.362764 0.213449 -0.667797 31 6 0 7.599859 0.615089 -1.259177 32 1 0 -1.534430 -2.011545 1.065249 33 1 0 -0.322356 1.061075 1.186860 34 1 0 -1.753685 0.384201 1.997451 35 1 0 -0.131599 -2.137456 -1.653285 36 1 0 -1.793619 -2.675182 -1.333742 37 1 0 -0.427011 -3.514968 -0.574573 38 1 0 -0.980846 1.219566 -1.284086 39 1 0 -2.686652 0.069175 -2.520298 40 1 0 -5.989029 -1.252771 0.927824 41 1 0 -5.091587 -0.214697 -3.150120 42 1 0 -3.676773 2.036296 2.222537 43 1 0 3.091389 -1.215990 3.240744 44 1 0 -2.896504 4.326362 -1.168924 45 1 0 5.135841 -1.027291 2.239288 46 1 0 3.051008 -0.047973 -1.389669 47 1 0 7.261722 -0.321952 1.221133 48 1 0 5.196972 0.653290 -2.430214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549453 4.266677 6.301180 0.000000 5 N 4.998507 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330739 8.685753 3.058350 4.814242 7 N 5.872958 4.588787 6.345545 2.789693 1.350728 8 N 7.093367 4.630044 5.844632 4.735675 2.188317 9 N 9.346144 12.809375 15.674215 9.416351 11.074402 10 C 3.816988 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594286 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826776 14 C 3.952535 4.121675 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594158 18 C 2.537153 6.251132 9.942034 4.299520 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352020 20 C 7.391094 4.115507 2.358297 4.139677 4.562308 21 C 5.881789 3.502212 5.730204 4.167884 1.341102 22 C 1.712961 6.009099 10.139893 5.042681 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618538 11.076302 5.078465 6.592804 25 C 7.018092 5.114134 6.190371 3.988367 2.087228 26 C 4.704354 8.721708 12.391806 6.453440 7.744179 27 C 4.966230 8.020055 10.981303 4.777290 6.647942 28 C 6.078596 9.989122 13.478924 7.367904 8.762615 29 C 6.285158 9.380331 12.188467 5.947645 7.806802 30 C 6.760332 10.287822 13.389301 7.153471 8.793008 31 C 8.185127 11.673835 14.635987 8.377113 10.031848 32 H 2.798066 2.367224 6.087576 3.310515 4.052878 33 H 3.247185 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290739 6.384075 3.356400 2.058564 35 H 4.398903 4.967611 6.937208 2.528890 5.178811 36 H 4.822860 3.933494 5.459601 3.119501 5.120608 37 H 3.893305 4.644338 7.088920 3.852117 5.911001 38 H 5.147889 4.565159 6.343342 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839630 40 H 6.968558 2.577659 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375715 42 H 5.775818 3.076396 5.748173 4.832373 2.128835 43 H 2.450048 6.819389 11.102009 6.076144 6.608581 44 H 7.960987 6.115240 6.626649 4.581092 3.128377 45 H 4.437414 8.710372 12.648957 6.960795 8.004194 46 H 4.891120 7.384445 10.043439 3.838314 5.967090 47 H 6.783149 10.857414 14.481919 8.412185 9.682641 48 H 7.108837 9.847573 12.289219 6.102629 8.102263 6 7 8 9 10 6 N 0.000000 7 N 5.113624 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602346 10.692863 12.806744 0.000000 10 C 3.188373 2.945578 4.382085 10.300610 0.000000 11 C 2.483039 4.439740 5.824268 10.023410 1.556622 12 C 3.563357 2.419066 3.596580 10.368409 1.549739 13 C 4.629672 3.311498 4.123606 11.727964 1.531760 14 C 3.005463 5.364708 6.864309 10.069057 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289133 12.852691 2.570415 17 C 5.439415 3.597752 4.422979 12.081559 2.544528 18 C 1.375641 5.978853 7.786802 6.859393 4.379811 19 C 6.830557 5.038999 4.737019 14.141385 3.860864 20 C 6.781786 4.584298 4.858226 13.431669 3.839634 21 C 6.057993 2.199269 1.323619 12.342001 3.506260 22 C 2.314644 6.420116 7.938147 7.768883 4.752058 23 C 7.359680 5.197160 4.985770 14.380967 4.327050 24 C 2.448461 6.701748 8.668240 5.391895 5.480413 25 C 6.427171 1.323615 1.353480 11.816390 4.038948 26 C 3.734124 7.904364 9.791089 4.832195 6.778501 27 C 2.826801 6.481442 8.616056 4.833159 5.522542 28 C 4.869354 8.763181 10.732000 3.509612 7.872061 29 C 4.210897 7.499268 9.667663 3.510463 6.815537 30 C 5.062682 8.584789 10.678248 2.592190 7.890981 31 C 6.457318 9.717823 11.828612 1.163398 9.206844 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988713 2.716211 4.209844 9.397897 2.164734 34 H 4.010821 3.298573 3.917845 11.028676 2.202754 35 H 2.762644 5.290667 7.049920 9.266130 2.817750 36 H 4.039088 5.459047 6.746858 11.019572 2.762498 37 H 3.254070 6.374641 7.829186 10.141281 3.496985 38 H 3.749039 1.948288 4.036740 9.602965 1.929582 39 H 5.196858 3.505230 4.760680 11.354459 2.707596 40 H 7.575114 5.862129 5.262874 14.999657 4.724600 41 H 7.517905 5.176187 5.465381 13.819746 4.711254 42 H 6.393846 3.227006 2.153619 12.953694 3.906302 43 H 3.358371 7.254962 8.677315 7.739144 5.765305 44 H 7.140352 2.102550 2.149266 12.004761 4.873282 45 H 4.093170 8.329402 10.067575 5.636275 7.080748 46 H 2.450282 5.710622 7.898975 5.654725 4.728225 47 H 5.836453 9.726255 11.636716 3.489861 8.858517 48 H 4.844865 7.624366 9.842518 3.491385 7.138929 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637758 1.395858 3.607814 4.888573 18 C 3.664766 4.395269 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802083 2.524082 3.400154 5.990749 5.397271 22 C 3.912928 4.498500 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979310 5.317809 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153296 6.670677 8.285591 6.582120 4.722030 27 C 5.198000 5.745984 6.965663 5.365448 4.114057 28 C 7.343014 7.795162 9.378953 7.654605 5.969862 29 C 6.559487 7.017158 8.230604 6.631976 5.499619 30 C 7.520442 7.949047 9.357854 7.679189 6.297675 31 C 8.893680 9.271036 10.651391 8.982489 7.708058 32 H 1.094942 2.808890 2.635783 2.155655 2.114348 33 H 2.845379 1.092520 3.455362 4.185112 2.616072 34 H 2.744124 1.088832 2.862895 4.219211 3.069578 35 H 2.163088 4.183810 3.525529 1.090954 2.737769 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605697 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619855 5.707833 3.426486 5.375241 7.004544 42 H 4.966312 2.862692 3.708379 6.236787 5.562465 43 H 4.949855 5.359199 7.150851 5.830840 3.498378 44 H 6.419630 4.447749 4.797353 7.182831 6.978976 45 H 6.339491 6.861253 8.568462 6.881863 4.849370 46 H 4.542860 5.128374 6.104231 4.615519 3.705917 47 H 8.284971 8.708883 10.371851 8.626569 6.868453 48 H 7.024471 7.442820 8.469460 6.967821 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750252 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094992 2.428283 0.000000 21 C 3.432147 4.094498 6.831752 4.141336 4.714044 22 C 6.644804 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387823 8.611754 1.388766 1.387875 24 C 7.876819 7.707784 1.467784 9.228712 9.083718 25 C 4.595897 4.086197 7.275294 5.192033 4.733793 26 C 9.103091 9.074951 2.508354 10.470052 10.447740 27 C 8.047292 7.457066 2.478027 9.345301 8.832446 28 C 10.288507 10.054783 3.777564 11.645447 11.437861 29 C 9.363070 8.615408 3.758024 10.640938 9.976634 30 C 10.408472 9.852930 4.267242 11.726637 11.228111 31 C 11.747817 11.061668 5.696008 13.049154 12.424063 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123104 4.469312 3.603009 5.447138 5.719568 34 H 2.910736 4.164714 4.700111 4.191951 5.160257 35 H 4.557898 3.809593 4.073061 5.580077 4.970284 36 H 3.372659 2.980542 5.339607 4.158628 3.833322 37 H 4.559699 4.612157 4.325549 5.527745 5.568753 38 H 3.982590 2.870654 4.855550 5.030651 4.182785 39 H 3.354582 1.084370 6.522732 3.870307 2.149735 40 H 2.154378 3.869789 8.648180 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404110 1.084593 42 H 3.338926 4.593253 7.099265 3.973354 5.092383 43 H 7.563117 8.277381 2.219313 8.917085 9.545819 44 H 5.476802 4.611391 7.992617 5.951921 5.145308 45 H 9.243341 9.483318 2.740966 10.615397 10.832421 46 H 7.267114 6.483125 2.664670 8.519205 7.846964 47 H 11.230662 11.092507 4.655797 12.597284 12.474848 48 H 9.689700 8.684225 4.627762 10.909238 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848515 2.536775 9.743063 0.000000 25 C 2.089060 7.647814 5.229290 7.992568 0.000000 26 C 8.946694 3.031409 11.056983 1.403410 9.163911 27 C 7.966072 3.767667 9.666358 1.403456 7.754501 28 C 9.991049 4.412899 12.145602 2.424965 9.996016 29 C 9.120095 4.950964 10.888662 2.425607 8.716530 30 C 10.072173 5.213360 12.072664 2.799705 9.795347 31 C 11.306175 6.618453 13.332006 4.228497 10.879423 32 H 4.796132 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772375 6.102533 4.616812 3.889312 34 H 2.646589 4.486128 5.144088 5.965877 4.132300 35 H 6.302704 4.869320 5.724858 4.861524 6.450920 36 H 5.962114 5.803429 4.326548 6.374321 6.414019 37 H 6.875392 4.699030 5.950023 5.372811 7.496380 38 H 3.673157 5.579495 5.078935 5.530395 3.132636 39 H 4.561117 7.205000 3.375561 7.307939 4.113679 40 H 4.628849 8.526018 2.163879 9.961498 5.923749 41 H 5.526693 9.388175 2.146381 9.745325 5.212948 42 H 1.080777 6.913454 4.802088 8.234474 3.148975 43 H 7.577628 1.081162 9.804316 2.946047 8.441353 44 H 3.134277 8.478480 5.777503 8.573188 1.081169 45 H 9.129523 2.740618 11.320887 2.164256 9.571430 46 H 7.305591 4.027156 8.744235 2.147713 6.984479 47 H 10.875695 5.078809 13.146370 3.409895 10.940094 48 H 9.419788 5.892397 11.023353 3.410798 8.786364 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451762 2.452010 1.428792 32 H 6.811000 6.132631 8.076688 7.510983 8.385685 33 H 5.720997 4.889275 6.811792 6.127514 6.989210 34 H 7.010722 6.408499 8.228718 7.720523 8.544557 35 H 6.183989 4.658788 7.121708 5.839202 6.976725 36 H 7.659748 6.338563 8.713618 7.572256 8.678379 37 H 6.511594 5.577200 7.608517 6.821565 7.746665 38 H 6.870213 5.151981 7.714888 6.226500 7.437789 39 H 8.702319 6.877811 9.572992 7.942251 9.238209 40 H 11.146308 10.185182 12.371092 11.508819 12.540439 41 H 11.132319 9.362305 12.046862 10.424757 11.728060 42 H 9.267894 8.513092 10.394504 9.725323 10.605145 43 H 2.929412 4.310480 4.261211 5.311827 5.293571 44 H 9.747142 8.184672 10.470866 9.027913 10.144024 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303222 3.305284 0.000000 34 H 9.906953 2.580052 1.778741 0.000000 35 H 8.216280 3.061735 4.281753 4.724171 0.000000 36 H 9.953335 2.502550 4.741061 4.523081 1.775829 37 H 9.052993 2.485090 4.904463 4.855810 1.774381 38 H 8.602007 4.033102 2.562090 3.473270 3.482402 39 H 10.377898 4.302693 4.507414 4.623822 3.485575 40 H 13.889915 4.520849 6.126350 4.664967 6.461755 41 H 12.858344 5.800980 6.571343 6.164232 5.526211 42 H 11.887161 4.723766 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588804 5.251774 5.931970 44 H 11.133523 6.856810 4.778918 5.183879 7.047003 45 H 4.583454 6.843949 5.938080 7.036787 6.643080 46 H 4.598774 5.559539 4.387262 5.894441 3.816336 47 H 2.672885 8.958309 7.709227 9.076282 8.137538 48 H 2.673323 8.039364 6.611542 8.245499 6.065109 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978960 4.819331 0.000000 39 H 3.120403 4.662393 2.400290 0.000000 40 H 4.973872 6.189570 6.007236 4.954067 0.000000 41 H 4.497756 6.267656 4.736811 2.502193 4.302630 42 H 6.196081 7.014365 4.497941 5.229186 4.223834 43 H 6.849706 5.676361 6.556609 8.259965 9.370429 44 H 7.089791 8.242458 3.651738 4.471453 6.714670 45 H 7.968658 6.712054 7.407861 9.222109 11.204174 46 H 5.511421 4.978057 4.227724 5.849170 9.409813 47 H 9.698674 8.516837 8.751705 10.635856 13.286642 48 H 7.819804 7.242027 6.308701 7.905746 11.833685 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431051 7.577739 0.000000 44 H 5.418925 4.165960 9.274573 0.000000 45 H 11.589060 9.329952 2.284361 10.236995 0.000000 46 H 8.332397 7.915506 4.775628 7.386233 4.298247 47 H 13.104335 11.234537 4.719090 11.424043 2.460389 48 H 10.350174 10.114550 6.331465 8.977007 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213790894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670917936 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1630 978. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000841 -0.000001223 -0.000001177 2 9 0.000000680 -0.000000950 0.000000805 3 9 -0.000000618 0.000000912 0.000002143 4 8 -0.000000445 0.000000689 0.000000388 5 7 0.000000214 -0.000000330 0.000001774 6 7 0.000000057 -0.000000052 -0.000001018 7 7 -0.000000200 0.000000040 0.000002086 8 7 0.000000069 -0.000000355 0.000003185 9 7 -0.000000667 0.000000835 -0.000002690 10 6 -0.000000025 0.000000080 0.000000613 11 6 0.000000171 -0.000000115 -0.000000529 12 6 0.000000512 -0.000000626 0.000000933 13 6 -0.000000107 0.000000349 0.000000885 14 6 -0.000000374 0.000000459 -0.000001109 15 6 0.000000401 -0.000000790 -0.000001027 16 6 0.000000205 -0.000000241 0.000001233 17 6 -0.000000732 0.000001053 0.000001114 18 6 0.000000438 -0.000000538 -0.000001564 19 6 -0.000000103 -0.000000023 0.000001347 20 6 -0.000000880 0.000001217 0.000001652 21 6 0.000000751 -0.000000729 0.000002824 22 6 0.000000982 -0.000001608 -0.000001646 23 6 -0.000000244 0.000000740 0.000001793 24 6 0.000000164 -0.000000340 -0.000001814 25 6 0.000000207 0.000000322 0.000003387 26 6 0.000000418 -0.000000793 -0.000002323 27 6 -0.000000345 0.000000388 -0.000001447 28 6 0.000000198 -0.000000528 -0.000002416 29 6 -0.000000633 0.000000687 -0.000001798 30 6 -0.000000265 0.000000273 -0.000002256 31 6 -0.000000246 0.000000644 -0.000002641 32 1 0.000000356 -0.000000588 -0.000000489 33 1 0.000000469 -0.000000679 0.000000756 34 1 0.000000730 -0.000001143 0.000000901 35 1 -0.000000660 0.000000913 -0.000001110 36 1 -0.000000547 0.000000741 -0.000000814 37 1 -0.000000254 0.000000307 -0.000001802 38 1 -0.000000448 0.000000735 0.000001115 39 1 -0.000000921 0.000001449 0.000001099 40 1 0.000000383 -0.000000447 0.000001616 41 1 -0.000001172 0.000001828 0.000001861 42 1 0.000000820 -0.000001201 0.000002597 43 1 0.000001261 -0.000001885 -0.000001838 44 1 -0.000000392 0.000000678 0.000003555 45 1 0.000000841 -0.000001377 -0.000002495 46 1 -0.000000492 0.000000742 -0.000001157 47 1 0.000000501 -0.000000827 -0.000002902 48 1 -0.000000899 0.000001305 -0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003555 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000050 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= -1.82D-11 DEPred=-2.38D-11 R= 7.64D-01 Trust test= 7.64D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.81672679D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 -0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 -0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89407 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 -0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 -0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 -0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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-1.01324 D11 1.06570 -0.00000 0.00000 0.00000 0.00000 1.06571 D12 3.13423 0.00000 0.00000 0.00000 0.00000 3.13423 D13 1.94364 0.00000 0.00000 0.00001 0.00001 1.94366 D14 -2.26060 0.00000 0.00000 0.00001 0.00001 -2.26058 D15 -0.19207 0.00000 0.00000 0.00001 0.00001 -0.19206 D16 -0.02102 0.00000 0.00000 0.00000 0.00000 -0.02102 D17 3.12847 -0.00000 0.00000 -0.00000 -0.00000 3.12847 D18 -2.99269 0.00000 0.00000 -0.00001 -0.00001 -2.99270 D19 0.15680 -0.00000 0.00000 -0.00001 -0.00001 0.15679 D20 -0.00431 0.00000 0.00000 0.00001 0.00001 -0.00431 D21 3.12541 0.00000 0.00000 0.00000 0.00000 3.12541 D22 0.00075 0.00000 0.00000 -0.00000 -0.00000 0.00075 D23 -3.12733 -0.00000 0.00000 0.00000 0.00000 -3.12732 D24 -0.00236 -0.00000 0.00000 -0.00000 -0.00000 -0.00236 D25 3.13202 0.00000 0.00000 0.00000 0.00000 3.13202 D26 0.01807 -0.00000 0.00000 -0.00000 -0.00000 0.01807 D27 -3.13184 -0.00000 0.00000 -0.00000 -0.00000 -3.13184 D28 -0.00969 0.00000 0.00000 0.00000 0.00000 -0.00969 D29 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D30 -0.93115 -0.00000 0.00000 0.00000 0.00000 -0.93115 D31 1.22560 0.00000 0.00000 0.00000 0.00000 1.22560 D32 -3.00741 0.00000 0.00000 0.00000 0.00000 -3.00741 D33 -3.00153 -0.00000 0.00000 0.00000 0.00000 -3.00153 D34 -0.84478 0.00000 0.00000 0.00000 0.00000 -0.84478 D35 1.20540 -0.00000 0.00000 0.00000 0.00000 1.20540 D36 1.17421 0.00000 0.00000 0.00000 0.00000 1.17421 D37 -2.95222 0.00000 0.00000 0.00000 0.00000 -2.95222 D38 -0.90204 0.00000 0.00000 0.00000 0.00000 -0.90204 D39 1.23886 -0.00000 0.00000 -0.00000 -0.00000 1.23886 D40 -0.84210 0.00000 0.00000 -0.00000 -0.00000 -0.84210 D41 -2.95200 -0.00000 0.00000 -0.00000 -0.00000 -2.95201 D42 -2.98731 -0.00000 0.00000 -0.00000 -0.00000 -2.98731 D43 1.21492 0.00000 0.00000 -0.00000 -0.00000 1.21492 D44 -0.89499 -0.00000 0.00000 -0.00000 -0.00000 -0.89499 D45 -0.88420 0.00000 0.00000 -0.00000 -0.00000 -0.88421 D46 -2.96516 0.00000 0.00000 -0.00000 -0.00000 -2.96517 D47 1.20811 -0.00000 0.00000 -0.00000 -0.00000 1.20811 D48 -3.05334 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17978 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 -0.00000 0.00000 -0.00000 -0.00000 1.11599 D55 -0.98224 -0.00000 0.00000 -0.00000 -0.00000 -0.98224 D56 -3.07519 -0.00000 0.00000 -0.00000 -0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 -0.00000 -0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 -0.00000 -0.00000 -3.12131 D61 1.06365 0.00000 0.00000 -0.00000 -0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 -0.00000 -0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24755 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 0.00000 0.00000 0.00001 0.00001 0.91769 D67 -0.15296 0.00000 0.00000 0.00001 0.00001 -0.15295 D68 3.00139 0.00000 0.00000 0.00001 0.00001 3.00140 D69 -0.00613 -0.00000 0.00000 -0.00000 -0.00000 -0.00613 D70 3.12727 0.00000 0.00000 -0.00000 -0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 -0.00000 -0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D73 -3.12955 -0.00000 0.00000 0.00000 0.00000 -3.12955 D74 0.01875 -0.00000 0.00000 0.00000 0.00000 0.01876 D75 0.00251 -0.00000 0.00000 -0.00000 -0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 -0.00000 -0.00000 -3.13237 D77 3.13658 0.00000 0.00000 0.00000 0.00000 3.13658 D78 -0.00255 0.00000 0.00000 0.00000 0.00000 -0.00255 D79 0.00302 0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 -0.00000 -0.00000 -3.13611 D81 0.00091 0.00000 0.00000 0.00000 0.00000 0.00091 D82 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D83 3.13565 0.00000 0.00000 0.00000 0.00000 3.13565 D84 -0.00623 -0.00000 0.00000 -0.00000 -0.00000 -0.00623 D85 0.00316 -0.00000 0.00000 -0.00000 -0.00000 0.00315 D86 -3.12595 -0.00000 0.00000 0.00001 0.00001 -3.12594 D87 3.13003 -0.00000 0.00000 -0.00001 -0.00001 3.13002 D88 0.00092 0.00000 0.00000 0.00000 0.00000 0.00093 D89 -2.96457 0.00000 0.00000 0.00005 0.00005 -2.96452 D90 0.17928 0.00000 0.00000 0.00005 0.00005 0.17933 D91 0.19229 0.00000 0.00000 0.00005 0.00005 0.19234 D92 -2.94705 0.00000 0.00000 0.00005 0.00005 -2.94700 D93 -3.14097 -0.00000 0.00000 0.00000 0.00000 -3.14097 D94 0.00073 -0.00000 0.00000 0.00000 0.00000 0.00073 D95 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D96 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D97 3.13909 -0.00000 0.00000 -0.00000 -0.00000 3.13909 D98 -0.00261 -0.00000 0.00000 -0.00000 -0.00000 -0.00261 D99 -0.00221 -0.00000 0.00000 0.00000 0.00000 -0.00221 D100 3.13927 0.00000 0.00000 0.00000 0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 0.00000 0.00000 -3.13115 D102 0.02351 0.00000 0.00000 0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.789975D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626068 2 9 0 -3.561106 -1.002402 1.756600 3 9 0 -6.955654 -0.902762 -1.472364 4 8 0 -0.769954 0.268939 -1.209491 5 7 0 -2.130614 1.985610 0.760055 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695011 -0.354493 8 7 0 -3.718472 3.485806 0.630250 9 7 0 8.607265 0.942467 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302047 12 6 0 -1.374061 0.792763 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538974 -0.892601 15 6 0 0.487235 -1.411446 0.912908 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418637 -0.215444 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274815 -0.964052 0.165439 20 6 0 -4.753963 -0.374374 -2.131853 21 6 0 -3.251874 2.459117 1.323189 22 6 0 2.408397 -1.239988 2.402977 23 6 0 -5.662022 -0.746227 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830391 3.583200 -0.386477 26 6 0 5.137021 -0.648899 1.222013 27 6 0 3.977528 -0.103051 -0.828196 28 6 0 6.339016 -0.258839 0.653331 29 6 0 5.174319 0.288186 -1.408369 30 6 0 6.362759 0.213465 -0.667789 31 6 0 7.599852 0.615113 -1.259165 32 1 0 -1.534432 -2.011543 1.065259 33 1 0 -0.322351 1.061072 1.186845 34 1 0 -1.753683 0.384209 1.997440 35 1 0 -0.131603 -2.137478 -1.653276 36 1 0 -1.793624 -2.675199 -1.333728 37 1 0 -0.427016 -3.514981 -0.574553 38 1 0 -0.980843 1.219548 -1.284102 39 1 0 -2.686658 0.069157 -2.520301 40 1 0 -5.989027 -1.252762 0.927840 41 1 0 -5.091597 -0.214712 -3.150113 42 1 0 -3.676756 2.036324 2.222523 43 1 0 3.091391 -1.215992 3.240745 44 1 0 -2.896483 4.326356 -1.168959 45 1 0 5.135852 -1.027400 2.239251 46 1 0 3.050988 -0.047866 -1.389629 47 1 0 7.261733 -0.322046 1.221102 48 1 0 5.196949 0.653412 -2.430168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872963 4.588792 6.345544 2.789690 1.350727 8 N 7.093372 4.630058 5.844644 4.735677 2.188316 9 N 9.346143 12.809364 15.674217 9.416347 11.074375 10 C 3.816991 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231272 3.618674 3.615665 2.750860 3.594154 18 C 2.537153 6.251125 9.942034 4.299521 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391096 4.115507 2.358297 4.139678 4.562304 21 C 5.881793 3.502225 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076302 5.078464 6.592792 25 C 7.018096 5.114144 6.190380 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453449 7.744195 27 C 4.966228 8.020038 10.981301 4.777274 6.647890 28 C 6.078595 9.989119 13.478926 7.367911 8.762623 29 C 6.285156 9.380315 12.188466 5.947630 7.806751 30 C 6.760330 10.287812 13.389302 7.153468 8.792986 31 C 8.185125 11.673825 14.635989 8.377109 10.031823 32 H 2.798064 2.367219 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563250 2.075267 34 H 3.287760 2.290737 6.384069 3.356400 2.058563 35 H 4.398901 4.967609 6.937213 2.528889 5.178810 36 H 4.822857 3.933493 5.459607 3.119501 5.120609 37 H 3.893300 4.644335 7.088926 3.852117 5.911001 38 H 5.147893 4.565161 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330641 3.839625 40 H 6.968554 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375710 42 H 5.775823 3.076413 5.748181 4.832377 2.128835 43 H 2.450050 6.819386 11.102009 6.076151 6.608586 44 H 7.960992 6.115250 6.626659 4.581092 3.128377 45 H 4.437414 8.710377 12.648958 6.960810 8.004235 46 H 4.891117 7.384422 10.043435 3.838283 5.967006 47 H 6.783149 10.857416 14.481923 8.412196 9.682666 48 H 7.108834 9.847552 12.289216 6.102607 8.102188 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692834 12.806705 0.000000 10 C 3.188369 2.945576 4.382090 10.300604 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368390 1.549738 13 C 4.629670 3.311497 4.123614 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499266 4.148116 4.289146 12.852685 2.570415 17 C 5.439416 3.597748 4.422985 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379809 19 C 6.830554 5.039001 4.737033 14.141381 3.860864 20 C 6.781787 4.584295 4.858234 13.431672 3.839634 21 C 6.057983 2.199269 1.323620 12.341967 3.506265 22 C 2.314645 6.420120 7.938149 7.768881 4.752061 23 C 7.359679 5.197159 4.985781 14.380968 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816352 4.038951 26 C 3.734120 7.904382 9.791104 4.832196 6.778506 27 C 2.826806 6.481385 8.615995 4.833160 5.522526 28 C 4.869351 8.763190 10.732006 3.509613 7.872064 29 C 4.210901 7.499211 9.667599 3.510463 6.815522 30 C 5.062683 8.584765 10.678217 2.592191 7.890975 31 C 6.457319 9.717796 11.828577 1.163398 9.206838 32 H 3.327859 4.926118 5.931282 10.929371 2.141607 33 H 2.988701 2.716212 4.209842 9.397875 2.164734 34 H 4.010813 3.298573 3.917844 11.028659 2.202753 35 H 2.762649 5.290664 7.049925 9.266145 2.817750 36 H 4.039091 5.459046 6.746868 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141300 3.496985 38 H 3.749032 1.948284 4.036741 9.602951 1.929582 39 H 5.196860 3.505223 4.760682 11.354463 2.707596 40 H 7.575110 5.862131 5.262890 14.999652 4.724600 41 H 7.517908 5.176182 5.465386 13.819752 4.711254 42 H 6.393837 3.227006 2.153618 12.953662 3.906307 43 H 3.358371 7.254967 8.677316 7.739138 5.765309 44 H 7.140341 2.102550 2.149265 12.004720 4.873284 45 H 4.093162 8.329446 10.067620 5.636277 7.080759 46 H 2.450292 5.710528 7.898881 5.654725 4.728197 47 H 5.836449 9.726282 11.636741 3.489862 8.858524 48 H 4.844871 7.624282 9.842426 3.491385 7.138908 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217102 19 C 4.446224 4.371110 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672666 6.149492 21 C 4.802087 2.524083 3.400162 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515801 6.979307 5.317813 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135269 26 C 6.153291 6.670689 8.285595 6.582107 4.722027 27 C 5.198005 5.745945 6.965653 5.365477 4.114060 28 C 7.343011 7.795168 9.378955 7.654597 5.969860 29 C 6.559492 7.017120 8.230594 6.632003 5.499622 30 C 7.520444 7.949031 9.357851 7.679199 6.297676 31 C 8.893682 9.271018 10.651388 8.982501 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069577 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883477 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645038 6.478223 41 H 5.619858 5.707830 3.426486 5.375247 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339482 6.861285 8.568469 6.881833 4.849363 46 H 4.542870 5.128310 6.104214 4.615569 3.705923 47 H 8.284967 8.708901 10.371857 8.626552 6.868450 48 H 7.024478 7.442767 8.469445 6.967862 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750253 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432159 4.094502 6.831744 4.141347 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707785 1.467783 9.228709 9.083720 25 C 4.595906 4.086201 7.275286 5.192044 4.733799 26 C 9.103092 9.074956 2.508353 10.470053 10.447744 27 C 8.047280 7.457062 2.478026 9.345293 8.832445 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363059 8.615404 3.758024 10.640930 9.976633 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696007 13.049150 12.424066 32 H 2.755001 3.850922 4.315681 3.987152 4.823612 33 H 4.123103 4.469312 3.603002 5.447137 5.719567 34 H 2.910731 4.164709 4.700107 4.191946 5.160251 35 H 4.557899 3.809599 4.073064 5.580079 4.970291 36 H 3.372661 2.980548 5.339609 4.158632 3.833329 37 H 4.559700 4.612163 4.325551 5.527747 5.568759 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522735 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338939 4.593259 7.099258 3.973367 5.092389 43 H 7.563116 8.277385 2.219312 8.917084 9.545821 44 H 5.476812 4.611395 7.992609 5.951932 5.145314 45 H 9.243345 9.483325 2.740964 10.615400 10.832426 46 H 7.267096 6.483116 2.664671 8.519192 7.846959 47 H 11.230665 11.092514 4.655797 12.597287 12.474855 48 H 9.689685 8.684218 4.627762 10.909226 10.008296 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848500 2.536774 9.743062 0.000000 25 C 2.089060 7.647816 5.229299 7.992552 0.000000 26 C 8.946707 3.031411 11.056985 1.403410 9.163927 27 C 7.966017 3.767662 9.666353 1.403456 7.754439 28 C 9.991054 4.412899 12.145605 2.424964 9.996023 29 C 9.120038 4.950959 10.888658 2.425607 8.716465 30 C 10.072145 5.213358 12.072664 2.799705 9.795318 31 C 11.306143 6.618451 13.332007 4.228497 10.879389 32 H 4.796138 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486133 5.144081 5.965869 4.132300 35 H 6.302708 4.869319 5.724863 4.861530 6.450922 36 H 5.962123 5.803427 4.326554 6.374325 6.414026 37 H 6.875398 4.699026 5.950028 5.372818 7.496383 38 H 3.673157 5.579499 5.078937 5.530389 3.132636 39 H 4.561118 7.205006 3.375561 7.307943 4.113680 40 H 4.628861 8.526015 2.163880 9.961494 5.923761 41 H 5.526697 9.388179 2.146381 9.745329 5.212952 42 H 1.080777 6.913455 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441356 44 H 3.134277 8.478482 5.777512 8.573172 1.081169 45 H 9.129564 2.740623 11.320889 2.164255 9.571474 46 H 7.305506 4.027150 8.744227 2.147713 6.984380 47 H 10.875717 5.078810 13.146374 3.409895 10.940120 48 H 9.419707 5.892392 11.023348 3.410798 8.786269 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721012 4.889226 6.811799 6.127469 6.989191 34 H 7.010735 6.408465 8.228725 7.720491 8.544544 35 H 6.183976 4.658821 7.121701 5.839232 6.976736 36 H 7.659736 6.338589 8.713612 7.572282 8.678389 37 H 6.511574 5.577241 7.608505 6.821605 7.746680 38 H 6.870224 5.151948 7.714895 6.226468 7.437777 39 H 8.702326 6.877809 9.572999 7.942250 9.238213 40 H 11.146307 10.185172 12.371091 11.508810 12.540433 41 H 11.132324 9.362307 12.046868 10.424759 11.728066 42 H 9.267907 8.513041 10.394508 9.725271 10.605119 43 H 2.929415 4.310471 4.261211 5.311817 5.293565 44 H 9.747159 8.184608 10.470873 9.027845 10.143993 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305282 0.000000 34 H 9.906938 2.580051 1.778741 0.000000 35 H 8.216294 3.061734 4.281752 4.724170 0.000000 36 H 9.953347 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033101 2.562090 3.473269 3.482402 39 H 10.377901 4.302694 4.507414 4.623817 3.485582 40 H 13.889910 4.520846 6.126348 4.664961 6.461757 41 H 12.858350 5.800981 6.571342 6.164226 5.526218 42 H 11.887131 4.723774 3.643594 2.545260 6.708990 43 H 6.627848 5.173382 4.588808 5.251780 5.931969 44 H 11.133487 6.856813 4.778917 5.183879 7.047005 45 H 4.583455 6.843938 5.938119 7.036818 6.643051 46 H 4.598775 5.559549 4.387183 5.894387 3.816396 47 H 2.672886 8.958304 7.709249 9.076300 8.137522 48 H 2.673323 8.039371 6.611478 8.245452 6.065155 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662399 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497942 5.229189 4.223848 43 H 6.849705 5.676357 6.556614 8.259970 9.370426 44 H 7.089798 8.242461 3.651738 4.471454 6.714682 45 H 7.968630 6.712009 7.407885 9.222117 11.204175 46 H 5.511467 4.978128 4.227663 5.849162 9.409799 47 H 9.698659 8.516812 8.751721 10.635865 13.286643 48 H 7.819844 7.242086 6.308653 7.905742 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274575 0.000000 45 H 11.589065 9.329992 2.284377 10.237041 0.000000 46 H 8.332396 7.915429 4.775617 7.386131 4.298246 47 H 13.104343 11.234557 4.719094 11.424071 2.460390 48 H 10.350176 10.114476 6.331454 8.976905 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215693495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672820682 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1334. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2282 1749. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 195. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 720. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001088 -0.000001747 -0.000001181 2 9 0.000000657 -0.000000950 0.000000852 3 9 -0.000000497 0.000000920 0.000002176 4 8 -0.000000458 0.000000665 0.000000562 5 7 0.000000409 -0.000000407 0.000002029 6 7 0.000000080 -0.000000313 -0.000001267 7 7 -0.000000029 0.000000349 0.000002438 8 7 0.000000410 -0.000000244 0.000003636 9 7 -0.000000638 0.000000824 -0.000002717 10 6 -0.000000037 0.000000064 0.000000337 11 6 0.000000032 -0.000000184 -0.000000525 12 6 0.000000346 -0.000000569 0.000001039 13 6 -0.000000222 0.000000248 0.000000944 14 6 -0.000000344 0.000000539 -0.000001109 15 6 0.000000331 -0.000000319 -0.000000947 16 6 0.000000150 -0.000000202 0.000000902 17 6 -0.000000621 0.000001009 0.000001275 18 6 0.000000365 -0.000000756 -0.000001548 19 6 0.000000181 -0.000000036 0.000001586 20 6 -0.000000724 0.000001284 0.000001601 21 6 0.000000412 -0.000000764 0.000002517 22 6 0.000000856 -0.000001224 -0.000001488 23 6 -0.000000613 0.000000690 0.000001732 24 6 0.000000239 -0.000000351 -0.000001756 25 6 -0.000000207 0.000000122 0.000002801 26 6 0.000000489 -0.000000774 -0.000002251 27 6 -0.000000288 0.000000392 -0.000001608 28 6 0.000000280 -0.000000430 -0.000002581 29 6 -0.000000445 0.000000698 -0.000001774 30 6 -0.000000234 0.000000264 -0.000002284 31 6 -0.000000548 0.000000562 -0.000002447 32 1 0.000000405 -0.000000599 -0.000000546 33 1 0.000000488 -0.000000685 0.000000738 34 1 0.000000814 -0.000001080 0.000000915 35 1 -0.000000653 0.000000907 -0.000001123 36 1 -0.000000523 0.000000774 -0.000000777 37 1 -0.000000260 0.000000318 -0.000001774 38 1 -0.000000471 0.000000698 0.000001051 39 1 -0.000000960 0.000001440 0.000001074 40 1 0.000000315 -0.000000448 0.000001577 41 1 -0.000001201 0.000001832 0.000001817 42 1 0.000000937 -0.000001207 0.000002530 43 1 0.000001188 -0.000001869 -0.000001818 44 1 -0.000000365 0.000000711 0.000003547 45 1 0.000000851 -0.000001318 -0.000002515 46 1 -0.000000538 0.000000704 -0.000001158 47 1 0.000000456 -0.000000800 -0.000002914 48 1 -0.000000903 0.000001261 -0.000001570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003636 RMS 0.000001210 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 0.000000041 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= 5.46D-12 DEPred=-1.79D-11 R=-3.05D-01 Trust test=-3.05D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-3.49623723D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 0.00000 0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90206 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 -0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 0.00000 0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 -0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 0.00000 0.00000 0.00000 0.00000 2.20687 A48 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 -0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 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D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.223562D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641744 2.626065 2 9 0 -3.561111 -1.002408 1.756595 3 9 0 -6.955648 -0.902761 -1.472380 4 8 0 -0.769952 0.268954 -1.209481 5 7 0 -2.130622 1.985609 0.760075 6 7 0 1.554263 -1.071636 0.258286 7 7 0 -1.849556 2.695019 -0.354467 8 7 0 -3.718491 3.485793 0.630271 9 7 0 8.607272 0.942438 -1.740277 10 6 0 -1.496286 -0.218680 -0.105501 11 6 0 -0.874464 -1.586275 0.302043 12 6 0 -1.374065 0.792762 1.062291 13 6 0 -2.971537 -0.418619 -0.465978 14 6 0 -0.802685 -2.538961 -0.892611 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794985 0.471492 17 6 0 -3.418632 -0.215433 -1.772593 18 6 0 2.653128 -0.967866 1.079330 19 6 0 -5.274815 -0.964054 0.165427 20 6 0 -4.753956 -0.374364 -2.131860 21 6 0 -3.251890 2.459102 1.323206 22 6 0 2.408397 -1.239981 2.402975 23 6 0 -5.662018 -0.746224 -1.150360 24 6 0 3.939745 -0.572673 0.493814 25 6 0 -2.830407 3.583200 -0.386452 26 6 0 5.137018 -0.648853 1.222027 27 6 0 3.977540 -0.103104 -0.828217 28 6 0 6.339013 -0.258800 0.653341 29 6 0 5.174331 0.288126 -1.408393 30 6 0 6.362764 0.213451 -0.667797 31 6 0 7.599858 0.615091 -1.259176 32 1 0 -1.534430 -2.011544 1.065252 33 1 0 -0.322356 1.061074 1.186859 34 1 0 -1.753686 0.384202 1.997450 35 1 0 -0.131600 -2.137460 -1.653283 36 1 0 -1.793620 -2.675185 -1.333738 37 1 0 -0.427011 -3.514970 -0.574569 38 1 0 -0.980846 1.219563 -1.284088 39 1 0 -2.686651 0.069173 -2.520299 40 1 0 -5.989029 -1.252770 0.927825 41 1 0 -5.091587 -0.214699 -3.150120 42 1 0 -3.676771 2.036300 2.222535 43 1 0 3.091389 -1.215987 3.240745 44 1 0 -2.896501 4.326361 -1.168928 45 1 0 5.135844 -1.027310 2.239281 46 1 0 3.051004 -0.047953 -1.389662 47 1 0 7.261725 -0.321970 1.221126 48 1 0 5.196968 0.653311 -2.430207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549452 4.266677 6.301180 0.000000 5 N 4.998507 3.459422 6.050407 2.945756 0.000000 6 N 2.562240 5.330738 8.685753 3.058349 4.814241 7 N 5.872958 4.588788 6.345544 2.789692 1.350728 8 N 7.093367 4.630045 5.844633 4.735675 2.188317 9 N 9.346144 12.809374 15.674215 9.416351 11.074399 10 C 3.816988 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594285 2.913393 6.360301 2.408376 1.444506 13 C 4.996791 2.372391 4.137678 2.423330 2.826775 14 C 3.952535 4.121674 6.393140 2.825927 4.996651 15 C 1.749683 4.155507 7.832297 2.984758 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326682 17 C 6.231269 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251132 9.942034 4.299519 5.631093 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139677 4.562307 21 C 5.881788 3.502213 5.730205 4.167885 1.341102 22 C 1.712961 6.009099 10.139893 5.042681 5.805708 23 C 7.502193 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618538 11.076302 5.078464 6.592803 25 C 7.018091 5.114135 6.190371 3.988367 2.087228 26 C 4.704354 8.721709 12.391806 6.453441 7.744183 27 C 4.966230 8.020053 10.981302 4.777287 6.647934 28 C 6.078596 9.989123 13.478924 7.367905 8.762618 29 C 6.285158 9.380329 12.188466 5.947642 7.806795 30 C 6.760332 10.287821 13.389301 7.153471 8.793006 31 C 8.185127 11.673834 14.635987 8.377112 10.031846 32 H 2.798066 2.367223 6.087576 3.310515 4.052877 33 H 3.247184 3.882279 7.411394 2.563248 2.075267 34 H 3.287754 2.290739 6.384074 3.356400 2.058564 35 H 4.398903 4.967610 6.937207 2.528890 5.178811 36 H 4.822860 3.933493 5.459601 3.119502 5.120609 37 H 3.893305 4.644337 7.088921 3.852117 5.911001 38 H 5.147888 4.565159 6.343341 0.976575 2.467269 39 H 6.424912 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577659 2.611099 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761987 5.375713 42 H 5.775818 3.076398 5.748174 4.832374 2.128835 43 H 2.450049 6.819389 11.102009 6.076143 6.608581 44 H 7.960986 6.115241 6.626649 4.581092 3.128377 45 H 4.437414 8.710374 12.648957 6.960797 8.004202 46 H 4.891120 7.384442 10.043437 3.838308 5.967076 47 H 6.783149 10.857416 14.481919 8.412186 9.682647 48 H 7.108837 9.847571 12.289217 6.102625 8.102251 6 7 8 9 10 6 N 0.000000 7 N 5.113623 0.000000 8 N 6.979289 2.255649 0.000000 9 N 7.602347 10.692860 12.806740 0.000000 10 C 3.188373 2.945577 4.382086 10.300610 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563357 2.419066 3.596580 10.368408 1.549739 13 C 4.629672 3.311498 4.123607 11.727964 1.531760 14 C 3.005463 5.364708 6.864310 10.069059 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499270 4.148114 4.289134 12.852690 2.570415 17 C 5.439415 3.597751 4.422980 12.081559 2.544528 18 C 1.375641 5.978852 7.786801 6.859393 4.379811 19 C 6.830556 5.038999 4.737021 14.141384 3.860864 20 C 6.781785 4.584297 4.858227 13.431669 3.839634 21 C 6.057993 2.199269 1.323619 12.341998 3.506261 22 C 2.314644 6.420115 7.938147 7.768883 4.752058 23 C 7.359680 5.197160 4.985771 14.380967 4.327050 24 C 2.448461 6.701746 8.668238 5.391895 5.480412 25 C 6.427170 1.323615 1.353480 11.816386 4.038948 26 C 3.734123 7.904368 9.791094 4.832196 6.778502 27 C 2.826802 6.481433 8.616047 4.833160 5.522539 28 C 4.869353 8.763183 10.732003 3.509612 7.872061 29 C 4.210898 7.499259 9.667653 3.510463 6.815534 30 C 5.062683 8.584786 10.678245 2.592191 7.890980 31 C 6.457318 9.717820 11.828609 1.163398 9.206844 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988712 2.716211 4.209844 9.397896 2.164734 34 H 4.010821 3.298573 3.917844 11.028675 2.202754 35 H 2.762645 5.290666 7.049921 9.266133 2.817750 36 H 4.039088 5.459048 6.746860 11.019575 2.762498 37 H 3.254070 6.374641 7.829187 10.141283 3.496985 38 H 3.749038 1.948287 4.036740 9.602963 1.929582 39 H 5.196858 3.505228 4.760680 11.354459 2.707596 40 H 7.575114 5.862128 5.262875 14.999657 4.724600 41 H 7.517905 5.176186 5.465381 13.819745 4.711254 42 H 6.393845 3.227006 2.153619 12.953691 3.906303 43 H 3.358371 7.254961 8.677314 7.739143 5.765305 44 H 7.140351 2.102550 2.149266 12.004756 4.873282 45 H 4.093168 8.329410 10.067585 5.636275 7.080750 46 H 2.450284 5.710606 7.898960 5.654725 4.728220 47 H 5.836452 9.726261 11.636722 3.489861 8.858518 48 H 4.844866 7.624353 9.842504 3.491385 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485683 17 C 3.557543 3.637757 1.395858 3.607815 4.888573 18 C 3.664766 4.395269 5.858883 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827531 20 C 4.737412 4.794627 2.440110 4.672661 6.149490 21 C 4.802084 2.524082 3.400155 5.990750 5.397271 22 C 3.912928 4.498499 6.152172 4.781138 2.437327 23 C 5.073050 5.064666 2.795423 5.185890 6.520192 24 C 4.923491 5.515810 6.979309 5.317810 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135270 26 C 6.153295 6.670680 8.285592 6.582117 4.722030 27 C 5.198001 5.745979 6.965661 5.365453 4.114058 28 C 7.343013 7.795165 9.378953 7.654603 5.969861 29 C 6.559488 7.017153 8.230602 6.631981 5.499620 30 C 7.520443 7.949046 9.357853 7.679190 6.297676 31 C 8.893680 9.271035 10.651391 8.982491 7.708059 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185112 2.616072 34 H 2.744124 1.088832 2.862894 4.219210 3.069578 35 H 2.163088 4.183810 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728839 39 H 3.740340 3.883480 2.130571 3.605698 4.904353 40 H 5.163488 5.049770 3.426916 5.645037 6.478226 41 H 5.619856 5.707832 3.426486 5.375241 7.004544 42 H 4.966313 2.862692 3.708380 6.236787 5.562465 43 H 4.949855 5.359199 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797354 7.182831 6.978976 45 H 6.339489 6.861259 8.568463 6.881857 4.849369 46 H 4.542862 5.128364 6.104228 4.615528 3.705918 47 H 8.284971 8.708888 10.371852 8.626565 6.868452 48 H 7.024472 7.442813 8.469457 6.967828 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617277 6.750251 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432149 4.094498 6.831751 4.141338 4.714044 22 C 6.644805 7.241501 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876818 7.707783 1.467784 9.228712 9.083718 25 C 4.595898 4.086197 7.275292 5.192034 4.733793 26 C 9.103092 9.074951 2.508354 10.470053 10.447740 27 C 8.047290 7.457065 2.478027 9.345300 8.832445 28 C 10.288507 10.054783 3.777564 11.645447 11.437861 29 C 9.363068 8.615406 3.758024 10.640936 9.976632 30 C 10.408472 9.852929 4.267242 11.726637 11.228111 31 C 11.747817 11.061668 5.696008 13.049154 12.424063 32 H 2.755003 3.850922 4.315681 3.987154 4.823612 33 H 4.123104 4.469312 3.603008 5.447138 5.719568 34 H 2.910735 4.164713 4.700111 4.191951 5.160256 35 H 4.557897 3.809593 4.073062 5.580076 4.970284 36 H 3.372659 2.980543 5.339608 4.158628 3.833323 37 H 4.559700 4.612158 4.325549 5.527745 5.568754 38 H 3.982590 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856417 3.404109 1.084593 42 H 3.338928 4.593254 7.099265 3.973356 5.092384 43 H 7.563118 8.277381 2.219313 8.917086 9.545819 44 H 5.476803 4.611391 7.992615 5.951922 5.145308 45 H 9.243342 9.483318 2.740966 10.615398 10.832421 46 H 7.267111 6.483122 2.664670 8.519203 7.846962 47 H 11.230663 11.092507 4.655797 12.597285 12.474849 48 H 9.689697 8.684223 4.627762 10.909235 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711832 8.831850 0.000000 24 C 7.848513 2.536774 9.743063 0.000000 25 C 2.089060 7.647813 5.229291 7.992566 0.000000 26 C 8.946697 3.031409 11.056983 1.403410 9.163915 27 C 7.966064 3.767666 9.666356 1.403456 7.754491 28 C 9.991052 4.412899 12.145602 2.424965 9.996019 29 C 9.120086 4.950963 10.888660 2.425607 8.716520 30 C 10.072170 5.213360 12.072664 2.799705 9.795344 31 C 11.306172 6.618453 13.332006 4.228497 10.879419 32 H 4.796133 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772374 6.102533 4.616811 3.889311 34 H 2.646589 4.486129 5.144087 5.965877 4.132300 35 H 6.302704 4.869321 5.724857 4.861525 6.450920 36 H 5.962115 5.803429 4.326548 6.374322 6.414021 37 H 6.875393 4.699030 5.950024 5.372812 7.496380 38 H 3.673157 5.579494 5.078935 5.530394 3.132636 39 H 4.561117 7.205000 3.375561 7.307939 4.113679 40 H 4.628850 8.526019 2.163879 9.961498 5.923750 41 H 5.526694 9.388175 2.146381 9.745324 5.212948 42 H 1.080777 6.913454 4.802089 8.234472 3.148975 43 H 7.577627 1.081162 9.804316 2.946047 8.441352 44 H 3.134277 8.478479 5.777504 8.573186 1.081169 45 H 9.129531 2.740619 11.320887 2.164256 9.571438 46 H 7.305577 4.027155 8.744233 2.147713 6.984462 47 H 10.875701 5.078809 13.146370 3.409895 10.940100 48 H 9.419776 5.892396 11.023351 3.410798 8.786349 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811000 6.132632 8.076687 7.510984 8.385686 33 H 5.721001 4.889268 6.811794 6.127508 6.989209 34 H 7.010726 6.408495 8.228721 7.720519 8.544557 35 H 6.183987 4.658794 7.121707 5.839207 6.976727 36 H 7.659745 6.338567 8.713617 7.572261 8.678381 37 H 6.511589 5.577206 7.608514 6.821571 7.746667 38 H 6.870214 5.151975 7.714889 6.226494 7.437787 39 H 8.702319 6.877809 9.572992 7.942249 9.238208 40 H 11.146308 10.185181 12.371093 11.508818 12.540438 41 H 11.132318 9.362304 12.046862 10.424755 11.728060 42 H 9.267898 8.513085 10.394507 9.725316 10.605143 43 H 2.929413 4.310478 4.261211 5.311825 5.293570 44 H 9.747146 8.184661 10.470869 9.027903 10.144021 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303220 3.305283 0.000000 34 H 9.906953 2.580052 1.778741 0.000000 35 H 8.216283 3.061735 4.281753 4.724171 0.000000 36 H 9.953337 2.502549 4.741061 4.523081 1.775829 37 H 9.052995 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033102 2.562090 3.473270 3.482402 39 H 10.377897 4.302693 4.507413 4.623821 3.485575 40 H 13.889915 4.520850 6.126349 4.664966 6.461754 41 H 12.858344 5.800981 6.571342 6.164231 5.526210 42 H 11.887158 4.723767 3.643596 2.545260 6.708984 43 H 6.627853 5.173382 4.588803 5.251775 5.931971 44 H 11.133519 6.856810 4.778918 5.183879 7.047004 45 H 4.583454 6.843947 5.938088 7.036794 6.643075 46 H 4.598775 5.559541 4.387250 5.894433 3.816347 47 H 2.672886 8.958308 7.709233 9.076287 8.137535 48 H 2.673323 8.039365 6.611533 8.245492 6.065117 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973871 6.189570 6.007236 4.954067 0.000000 41 H 4.497757 6.267657 4.736811 2.502193 4.302630 42 H 6.196082 7.014365 4.497941 5.229187 4.223836 43 H 6.849706 5.676361 6.556608 8.259964 9.370429 44 H 7.089793 8.242458 3.651738 4.471453 6.714671 45 H 7.968653 6.712045 7.407865 9.222109 11.204175 46 H 5.511430 4.978069 4.227713 5.849167 9.409811 47 H 9.698671 8.516832 8.751708 10.635856 13.286643 48 H 7.819811 7.242037 6.308693 7.905744 11.833682 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431051 7.577738 0.000000 44 H 5.418925 4.165960 9.274571 0.000000 45 H 11.589060 9.329961 2.284365 10.237004 0.000000 46 H 8.332395 7.915494 4.775626 7.386215 4.298246 47 H 13.104335 11.234543 4.719091 11.424049 2.460389 48 H 10.350172 10.114539 6.331463 8.976990 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214358302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7671485319 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.33D-15 for 1092. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3480 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1911. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3344 2940. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000902 -0.000001300 -0.000001182 2 9 0.000000658 -0.000000946 0.000000750 3 9 -0.000000634 0.000000908 0.000002138 4 8 -0.000000423 0.000000689 0.000000392 5 7 0.000000269 -0.000000453 0.000001926 6 7 0.000000124 -0.000000066 -0.000001087 7 7 -0.000000111 0.000000088 0.000002070 8 7 0.000000251 -0.000000397 0.000003177 9 7 -0.000000632 0.000000850 -0.000002707 10 6 -0.000000042 0.000000057 0.000000583 11 6 0.000000142 -0.000000147 -0.000000544 12 6 0.000000487 -0.000000610 0.000000946 13 6 -0.000000159 0.000000317 0.000000911 14 6 -0.000000389 0.000000456 -0.000001091 15 6 0.000000330 -0.000000712 -0.000000952 16 6 0.000000226 -0.000000234 0.000001224 17 6 -0.000000692 0.000001048 0.000001157 18 6 0.000000430 -0.000000585 -0.000001477 19 6 -0.000000019 -0.000000025 0.000001424 20 6 -0.000000863 0.000001232 0.000001620 21 6 0.000000657 -0.000000626 0.000002713 22 6 0.000000952 -0.000001545 -0.000001676 23 6 -0.000000297 0.000000735 0.000001775 24 6 0.000000141 -0.000000356 -0.000001818 25 6 -0.000000054 0.000000391 0.000003394 26 6 0.000000466 -0.000000778 -0.000002317 27 6 -0.000000319 0.000000402 -0.000001504 28 6 0.000000235 -0.000000508 -0.000002487 29 6 -0.000000571 0.000000703 -0.000001769 30 6 -0.000000249 0.000000267 -0.000002251 31 6 -0.000000394 0.000000592 -0.000002564 32 1 0.000000370 -0.000000583 -0.000000505 33 1 0.000000473 -0.000000664 0.000000751 34 1 0.000000743 -0.000001136 0.000000895 35 1 -0.000000640 0.000000927 -0.000001131 36 1 -0.000000544 0.000000750 -0.000000811 37 1 -0.000000256 0.000000311 -0.000001795 38 1 -0.000000447 0.000000744 0.000001112 39 1 -0.000000932 0.000001440 0.000001090 40 1 0.000000364 -0.000000448 0.000001609 41 1 -0.000001183 0.000001829 0.000001850 42 1 0.000000844 -0.000001210 0.000002589 43 1 0.000001246 -0.000001890 -0.000001852 44 1 -0.000000366 0.000000650 0.000003570 45 1 0.000000837 -0.000001373 -0.000002487 46 1 -0.000000504 0.000000735 -0.000001159 47 1 0.000000474 -0.000000813 -0.000002913 48 1 -0.000000903 0.000001287 -0.000001586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003570 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000035 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 2.05D-11 DEPred=-1.22D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-2.60048218D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002587 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 -0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 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A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 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A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 0.00000 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1.20811 D48 -3.05335 0.00000 0.00000 -0.00000 -0.00000 -3.05335 D49 0.07810 0.00000 0.00000 -0.00000 -0.00000 0.07810 D50 1.15974 0.00000 0.00000 -0.00000 -0.00000 1.15973 D51 -1.99200 0.00000 0.00000 -0.00000 -0.00000 -1.99200 D52 -0.95167 -0.00000 0.00000 -0.00000 -0.00000 -0.95168 D53 2.17977 -0.00000 0.00000 -0.00000 -0.00000 2.17977 D54 1.11599 0.00000 0.00000 0.00000 0.00000 1.11599 D55 -0.98224 0.00000 0.00000 0.00000 0.00000 -0.98224 D56 -3.07519 0.00000 0.00000 0.00000 0.00000 -3.07519 D57 -1.05220 -0.00000 0.00000 -0.00000 -0.00000 -1.05220 D58 3.13276 -0.00000 0.00000 0.00000 0.00000 3.13276 D59 1.03981 -0.00000 0.00000 -0.00000 -0.00000 1.03981 D60 -3.12131 0.00000 0.00000 0.00000 0.00000 -3.12131 D61 1.06365 0.00000 0.00000 0.00000 0.00000 1.06365 D62 -1.02930 -0.00000 0.00000 0.00000 0.00000 -1.02930 D63 1.88128 0.00000 0.00000 0.00001 0.00001 1.88129 D64 -1.24755 0.00000 0.00000 0.00001 0.00001 -1.24755 D65 -2.23667 0.00000 0.00000 0.00001 0.00001 -2.23666 D66 0.91768 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0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 0.00000 0.00000 -0.00206 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=-9.271275D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641749 2.626066 2 9 0 -3.561106 -1.002402 1.756600 3 9 0 -6.955654 -0.902762 -1.472363 4 8 0 -0.769954 0.268940 -1.209491 5 7 0 -2.130613 1.985610 0.760057 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695012 -0.354491 8 7 0 -3.718472 3.485805 0.630252 9 7 0 8.607265 0.942466 -1.740263 10 6 0 -1.496285 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302046 12 6 0 -1.374060 0.792762 1.062279 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892603 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794984 0.471498 17 6 0 -3.418637 -0.215443 -1.772592 18 6 0 2.653126 -0.967869 1.079331 19 6 0 -5.274815 -0.964051 0.165439 20 6 0 -4.753963 -0.374373 -2.131853 21 6 0 -3.251875 2.459116 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583200 -0.386475 26 6 0 5.137020 -0.648893 1.222016 27 6 0 3.977529 -0.103057 -0.828199 28 6 0 6.339015 -0.258833 0.653333 29 6 0 5.174320 0.288179 -1.408371 30 6 0 6.362759 0.213465 -0.667789 31 6 0 7.599853 0.615113 -1.259165 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322350 1.061072 1.186845 34 1 0 -1.753682 0.384209 1.997441 35 1 0 -0.131603 -2.137477 -1.653277 36 1 0 -1.793624 -2.675198 -1.333730 37 1 0 -0.427016 -3.514981 -0.574555 38 1 0 -0.980843 1.219549 -1.284102 39 1 0 -2.686659 0.069158 -2.520301 40 1 0 -5.989027 -1.252762 0.927840 41 1 0 -5.091597 -0.214711 -3.150113 42 1 0 -3.676755 2.036322 2.222524 43 1 0 3.091390 -1.215995 3.240744 44 1 0 -2.896484 4.326357 -1.168956 45 1 0 5.135851 -1.027389 2.239255 46 1 0 3.050990 -0.047877 -1.389633 47 1 0 7.261731 -0.322035 1.221107 48 1 0 5.196951 0.653401 -2.430172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549459 4.266677 6.301180 0.000000 5 N 4.998513 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872964 4.588791 6.345545 2.789690 1.350728 8 N 7.093372 4.630057 5.844643 4.735677 2.188316 9 N 9.346143 12.809364 15.674217 9.416347 11.074375 10 C 3.816992 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594291 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121674 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737410 3.326684 17 C 6.231272 3.618674 3.615665 2.750860 3.594155 18 C 2.537153 6.251125 9.942034 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139678 4.562305 21 C 5.881794 3.502224 5.730212 4.167886 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618530 11.076302 5.078465 6.592792 25 C 7.018097 5.114143 6.190379 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453448 7.744192 27 C 4.966228 8.020039 10.981301 4.777276 6.647894 28 C 6.078595 9.989118 13.478926 7.367910 8.762620 29 C 6.285156 9.380315 12.188467 5.947632 7.806754 30 C 6.760330 10.287812 13.389303 7.153469 8.792986 31 C 8.185125 11.673825 14.635989 8.377110 10.031824 32 H 2.798064 2.367219 6.087574 3.310515 4.052878 33 H 3.247191 3.882278 7.411393 2.563250 2.075267 34 H 3.287760 2.290737 6.384070 3.356400 2.058564 35 H 4.398901 4.967610 6.937214 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119500 5.120609 37 H 3.893299 4.644335 7.088925 3.852117 5.911001 38 H 5.147894 4.565160 6.343344 0.976575 2.467267 39 H 6.424916 4.494973 4.501902 2.330642 3.839626 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375711 42 H 5.775823 3.076411 5.748181 4.832376 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960993 6.115249 6.626658 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960809 8.004230 46 H 4.891118 7.384424 10.043436 3.838286 5.967013 47 H 6.783149 10.857415 14.481922 8.412195 9.682661 48 H 7.108835 9.847554 12.289217 6.102609 8.102194 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692834 12.806706 0.000000 10 C 3.188369 2.945576 4.382089 10.300604 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368390 1.549738 13 C 4.629670 3.311498 4.123613 11.727961 1.531760 14 C 3.005467 5.364706 6.864315 10.069070 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499266 4.148115 4.289144 12.852685 2.570415 17 C 5.439416 3.597749 4.422984 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379810 19 C 6.830554 5.039001 4.737032 14.141381 3.860864 20 C 6.781787 4.584296 4.858233 13.431673 3.839634 21 C 6.057983 2.199269 1.323620 12.341968 3.506264 22 C 2.314645 6.420120 7.938149 7.768881 4.752061 23 C 7.359679 5.197160 4.985780 14.380968 4.327050 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427160 1.323615 1.353480 11.816354 4.038950 26 C 3.734120 7.904379 9.791101 4.832196 6.778506 27 C 2.826806 6.481390 8.616000 4.833160 5.522527 28 C 4.869352 8.763188 10.732003 3.509612 7.872063 29 C 4.210901 7.499215 9.667603 3.510463 6.815523 30 C 5.062683 8.584766 10.678218 2.592191 7.890975 31 C 6.457319 9.717797 11.828578 1.163398 9.206838 32 H 3.327859 4.926119 5.931281 10.929370 2.141607 33 H 2.988700 2.716212 4.209842 9.397875 2.164734 34 H 4.010813 3.298573 3.917844 11.028658 2.202753 35 H 2.762649 5.290664 7.049924 9.266144 2.817750 36 H 4.039091 5.459046 6.746867 11.019585 2.762498 37 H 3.254077 6.374639 7.829191 10.141299 3.496985 38 H 3.749033 1.948284 4.036741 9.602952 1.929582 39 H 5.196861 3.505224 4.760682 11.354463 2.707596 40 H 7.575110 5.862131 5.262888 14.999652 4.724600 41 H 7.517908 5.176183 5.465386 13.819753 4.711254 42 H 6.393837 3.227006 2.153618 12.953662 3.906307 43 H 3.358371 7.254968 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004722 4.873284 45 H 4.093163 8.329440 10.067614 5.636276 7.080758 46 H 2.450291 5.710536 7.898890 5.654725 4.728200 47 H 5.836450 9.726278 11.636736 3.489862 8.858523 48 H 4.844870 7.624288 9.842433 3.491385 7.138909 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827529 20 C 4.737413 4.794625 2.440110 4.672666 6.149492 21 C 4.802086 2.524083 3.400161 5.990755 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515800 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005101 6.469060 6.135269 26 C 6.153292 6.670686 8.285595 6.582109 4.722027 27 C 5.198005 5.745947 6.965654 5.365474 4.114060 28 C 7.343011 7.795166 9.378955 7.654599 5.969860 29 C 6.559492 7.017122 8.230595 6.632001 5.499621 30 C 7.520444 7.949031 9.357851 7.679198 6.297676 31 C 8.893682 9.271018 10.651388 8.982501 7.708059 32 H 1.094942 2.808890 2.635782 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619858 5.707831 3.426486 5.375247 7.004547 42 H 4.966317 2.862693 3.708386 6.236794 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498378 44 H 6.419632 4.447750 4.797359 7.182834 6.978975 45 H 6.339483 6.861280 8.568468 6.881836 4.849364 46 H 4.542869 5.128315 6.104215 4.615564 3.705922 47 H 8.284967 8.708897 10.371856 8.626555 6.868450 48 H 7.024478 7.442771 8.469447 6.967858 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432157 4.094502 6.831744 4.141346 4.714049 22 C 6.644803 7.241504 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083720 25 C 4.595905 4.086201 7.275286 5.192043 4.733799 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047281 7.457063 2.478026 9.345293 8.832446 28 C 10.288506 10.054788 3.777563 11.645447 11.437866 29 C 9.363060 8.615405 3.758024 10.640930 9.976634 30 C 10.408467 9.852931 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696007 13.049150 12.424067 32 H 2.755001 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719568 34 H 2.910732 4.164709 4.700106 4.191947 5.160252 35 H 4.557899 3.809599 4.073064 5.580080 4.970291 36 H 3.372662 2.980548 5.339609 4.158633 3.833329 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870656 4.855548 5.030653 4.182787 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414479 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338938 4.593258 7.099257 3.973365 5.092389 43 H 7.563116 8.277385 2.219312 8.917083 9.545821 44 H 5.476811 4.611395 7.992609 5.951931 5.145314 45 H 9.243344 9.483324 2.740965 10.615399 10.832426 46 H 7.267098 6.483117 2.664671 8.519194 7.846960 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689686 8.684219 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711838 8.831850 0.000000 24 C 7.848500 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229298 7.992553 0.000000 26 C 8.946704 3.031411 11.056985 1.403410 9.163924 27 C 7.966021 3.767663 9.666354 1.403456 7.754444 28 C 9.991051 4.412899 12.145605 2.424964 9.996021 29 C 9.120042 4.950960 10.888659 2.425607 8.716470 30 C 10.072146 5.213358 12.072665 2.799705 9.795319 31 C 11.306144 6.618451 13.332007 4.228497 10.879390 32 H 4.796137 4.234464 4.852518 5.688891 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889311 34 H 2.646589 4.486131 5.144082 5.965868 4.132300 35 H 6.302707 4.869319 5.724863 4.861529 6.450922 36 H 5.962122 5.803428 4.326554 6.374325 6.414025 37 H 6.875397 4.699026 5.950028 5.372818 7.496383 38 H 3.673157 5.579500 5.078937 5.530389 3.132636 39 H 4.561118 7.205006 3.375561 7.307943 4.113680 40 H 4.628860 8.526014 2.163880 9.961494 5.923759 41 H 5.526697 9.388179 2.146381 9.745329 5.212952 42 H 1.080777 6.913454 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441356 44 H 3.134276 8.478483 5.777512 8.573172 1.081169 45 H 9.129558 2.740622 11.320889 2.164255 9.571469 46 H 7.305513 4.027151 8.744229 2.147713 6.984389 47 H 10.875713 5.078810 13.146374 3.409895 10.940115 48 H 9.419713 5.892392 11.023349 3.410798 8.786277 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889229 6.811796 6.127471 6.989191 34 H 7.010732 6.408467 8.228722 7.720492 8.544543 35 H 6.183978 4.658818 7.121702 5.839230 6.976736 36 H 7.659737 6.338586 8.713613 7.572280 8.678388 37 H 6.511577 5.577238 7.608507 6.821601 7.746679 38 H 6.870222 5.151951 7.714894 6.226470 7.437778 39 H 8.702326 6.877810 9.572999 7.942251 9.238213 40 H 11.146306 10.185173 12.371090 11.508810 12.540433 41 H 11.132324 9.362308 12.046868 10.424760 11.728066 42 H 9.267904 8.513045 10.394506 9.725274 10.605120 43 H 2.929415 4.310472 4.261211 5.311818 5.293566 44 H 9.747156 8.184613 10.470871 9.027851 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303201 3.305283 0.000000 34 H 9.906937 2.580052 1.778741 0.000000 35 H 8.216293 3.061734 4.281751 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053010 2.485091 4.904462 4.855809 1.774381 38 H 8.601994 4.033101 2.562090 3.473269 3.482402 39 H 10.377902 4.302693 4.507414 4.623818 3.485581 40 H 13.889910 4.520846 6.126348 4.664962 6.461757 41 H 12.858351 5.800980 6.571343 6.164227 5.526218 42 H 11.887131 4.723773 3.643594 2.545261 6.708989 43 H 6.627848 5.173382 4.588808 5.251779 5.931969 44 H 11.133488 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938114 7.036813 6.643054 46 H 4.598775 5.559548 4.387189 5.894391 3.816390 47 H 2.672886 8.958305 7.709244 9.076296 8.137524 48 H 2.673323 8.039371 6.611482 8.245455 6.065151 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662398 2.400291 0.000000 40 H 4.973875 6.189571 6.007238 4.954067 0.000000 41 H 4.497763 6.267662 4.736813 2.502194 4.302630 42 H 6.196091 7.014372 4.497942 5.229189 4.223846 43 H 6.849704 5.676357 6.556614 8.259970 9.370425 44 H 7.089797 8.242461 3.651738 4.471454 6.714681 45 H 7.968633 6.712014 7.407882 9.222117 11.204174 46 H 5.511463 4.978121 4.227669 5.849164 9.409800 47 H 9.698661 8.516815 8.751719 10.635865 13.286642 48 H 7.819840 7.242081 6.308657 7.905743 11.833673 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431055 7.577739 0.000000 44 H 5.418930 4.165960 9.274576 0.000000 45 H 11.589065 9.329986 2.284375 10.237036 0.000000 46 H 8.332398 7.915436 4.775618 7.386140 4.298246 47 H 13.104343 11.234553 4.719094 11.424066 2.460390 48 H 10.350177 10.114481 6.331455 8.976913 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215618985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672746174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 223. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 813 242. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001056 -0.000001684 -0.000001144 2 9 0.000000657 -0.000000950 0.000000859 3 9 -0.000000535 0.000000916 0.000002164 4 8 -0.000000455 0.000000663 0.000000548 5 7 0.000000303 -0.000000389 0.000002077 6 7 0.000000074 -0.000000280 -0.000001217 7 7 0.000000003 0.000000300 0.000002362 8 7 0.000000406 -0.000000311 0.000003595 9 7 -0.000000723 0.000000799 -0.000002674 10 6 -0.000000064 0.000000070 0.000000352 11 6 0.000000033 -0.000000191 -0.000000520 12 6 0.000000382 -0.000000582 0.000001020 13 6 -0.000000235 0.000000260 0.000000922 14 6 -0.000000350 0.000000536 -0.000001100 15 6 0.000000407 -0.000000362 -0.000000995 16 6 0.000000176 -0.000000192 0.000000886 17 6 -0.000000586 0.000001012 0.000001312 18 6 0.000000318 -0.000000737 -0.000001601 19 6 0.000000157 -0.000000038 0.000001576 20 6 -0.000000733 0.000001282 0.000001586 21 6 0.000000461 -0.000000756 0.000002530 22 6 0.000000860 -0.000001270 -0.000001508 23 6 -0.000000557 0.000000690 0.000001764 24 6 0.000000241 -0.000000345 -0.000001748 25 6 -0.000000211 0.000000195 0.000002883 26 6 0.000000455 -0.000000771 -0.000002263 27 6 -0.000000323 0.000000372 -0.000001567 28 6 0.000000246 -0.000000495 -0.000002427 29 6 -0.000000596 0.000000700 -0.000001856 30 6 -0.000000351 0.000000222 -0.000002213 31 6 -0.000000181 0.000000681 -0.000002630 32 1 0.000000407 -0.000000600 -0.000000537 33 1 0.000000488 -0.000000686 0.000000740 34 1 0.000000804 -0.000001081 0.000000918 35 1 -0.000000653 0.000000908 -0.000001122 36 1 -0.000000521 0.000000771 -0.000000782 37 1 -0.000000260 0.000000318 -0.000001781 38 1 -0.000000474 0.000000696 0.000001049 39 1 -0.000000967 0.000001445 0.000001076 40 1 0.000000320 -0.000000449 0.000001579 41 1 -0.000001200 0.000001833 0.000001818 42 1 0.000000935 -0.000001202 0.000002518 43 1 0.000001201 -0.000001872 -0.000001807 44 1 -0.000000360 0.000000709 0.000003542 45 1 0.000000854 -0.000001308 -0.000002513 46 1 -0.000000519 0.000000696 -0.000001162 47 1 0.000000491 -0.000000783 -0.000002907 48 1 -0.000000881 0.000001259 -0.000001603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003595 RMS 0.000001209 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 0.000000047 Search for a local minimum. Step number 264 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 264 DE= 1.55D-11 DEPred=-9.27D-12 R=-1.67D+00 Trust test=-1.67D+00 RLast= 7.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.76804462D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09135 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 -0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 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-0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00001 -0.00001 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00001 -0.00001 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13392 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000284 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.309497D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641737 2.626064 2 9 0 -3.561113 -1.002415 1.756590 3 9 0 -6.955644 -0.902763 -1.472391 4 8 0 -0.769952 0.268965 -1.209474 5 7 0 -2.130629 1.985609 0.760086 6 7 0 1.554265 -1.071634 0.258284 7 7 0 -1.849564 2.695024 -0.354452 8 7 0 -3.718504 3.485787 0.630286 9 7 0 8.607278 0.942417 -1.740285 10 6 0 -1.496286 -0.218675 -0.105498 11 6 0 -0.874462 -1.586271 0.302041 12 6 0 -1.374070 0.792762 1.062298 13 6 0 -2.971537 -0.418616 -0.465979 14 6 0 -0.802682 -2.538952 -0.892617 15 6 0 0.487238 -1.411439 0.912904 16 6 0 -3.933904 -0.794988 0.471488 17 6 0 -3.418629 -0.215426 -1.772594 18 6 0 2.653130 -0.967863 1.079329 19 6 0 -5.274814 -0.964059 0.165420 20 6 0 -4.753952 -0.374358 -2.131864 21 6 0 -3.251900 2.459095 1.323217 22 6 0 2.408397 -1.239974 2.402975 23 6 0 -5.662015 -0.746224 -1.150367 24 6 0 3.939747 -0.572674 0.493812 25 6 0 -2.830418 3.583201 -0.386435 26 6 0 5.137016 -0.648827 1.222035 27 6 0 3.977547 -0.103135 -0.828230 28 6 0 6.339012 -0.258779 0.653347 29 6 0 5.174340 0.288089 -1.408407 30 6 0 6.362768 0.213440 -0.667802 31 6 0 7.599864 0.615075 -1.259183 32 1 0 -1.534427 -2.011544 1.065248 33 1 0 -0.322361 1.061076 1.186868 34 1 0 -1.753690 0.384197 1.997455 35 1 0 -0.131598 -2.137447 -1.653288 36 1 0 -1.793617 -2.675177 -1.333744 37 1 0 -0.427006 -3.514962 -0.574578 38 1 0 -0.980848 1.219573 -1.284079 39 1 0 -2.686648 0.069185 -2.520297 40 1 0 -5.989029 -1.252779 0.927814 41 1 0 -5.091581 -0.214690 -3.150124 42 1 0 -3.676782 2.036287 2.222543 43 1 0 3.091388 -1.215979 3.240745 44 1 0 -2.896513 4.326366 -1.168909 45 1 0 5.135839 -1.027258 2.239298 46 1 0 3.051015 -0.048004 -1.389682 47 1 0 7.261721 -0.321929 1.221140 48 1 0 5.196980 0.653250 -2.430230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452127 0.000000 3 F 8.766257 4.686053 0.000000 4 O 4.549447 4.266677 6.301180 0.000000 5 N 4.998500 3.459421 6.050407 2.945756 0.000000 6 N 2.562240 5.330742 8.685753 3.058350 4.814248 7 N 5.872951 4.588786 6.345543 2.789693 1.350728 8 N 7.093360 4.630042 5.844630 4.735675 2.188317 9 N 9.346145 12.809382 15.674215 9.416355 11.074419 10 C 3.816985 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594279 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952537 4.121673 6.393137 2.825928 4.996651 15 C 1.749683 4.155509 7.832297 2.984757 4.291446 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231268 3.618673 3.615665 2.750860 3.594157 18 C 2.537153 6.251135 9.942035 4.299517 5.631097 19 C 6.550697 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139677 4.562307 21 C 5.881783 3.502210 5.730203 4.167885 1.341102 22 C 1.712961 6.009101 10.139893 5.042676 5.805706 23 C 7.502194 3.595806 1.342267 4.996638 4.856278 24 C 3.976362 7.618543 11.076302 5.078465 6.592812 25 C 7.018085 5.114132 6.190368 3.988368 2.087228 26 C 4.704354 8.721710 12.391806 6.453437 7.744179 27 C 4.966231 8.020062 10.981303 4.777295 6.647963 28 C 6.078596 9.989125 13.478923 7.367902 8.762619 29 C 6.285159 9.380338 12.188467 5.947650 7.806824 30 C 6.760332 10.287828 13.389301 7.153473 8.793022 31 C 8.185128 11.673842 14.635987 8.377116 10.031865 32 H 2.798066 2.367224 6.087578 3.310515 4.052877 33 H 3.247177 3.882279 7.411394 2.563247 2.075267 34 H 3.287749 2.290740 6.384076 3.356400 2.058564 35 H 4.398905 4.967609 6.937203 2.528890 5.178811 36 H 4.822862 3.933490 5.459598 3.119504 5.120608 37 H 3.893310 4.644337 7.088919 3.852117 5.911001 38 H 5.147883 4.565158 6.343340 0.976575 2.467269 39 H 6.424909 4.494973 4.501902 2.330642 3.839629 40 H 6.968560 2.577660 2.611099 5.841445 5.040093 41 H 8.343925 5.199874 2.600570 4.761988 5.375714 42 H 5.775812 3.076394 5.748173 4.832373 2.128834 43 H 2.450048 6.819392 11.102010 6.076139 6.608577 44 H 7.960980 6.115238 6.626646 4.581093 3.128377 45 H 4.437414 8.710373 12.648956 6.960789 8.004185 46 H 4.891121 7.384454 10.043440 3.838324 5.967120 47 H 6.783149 10.857417 14.481918 8.412182 9.682641 48 H 7.108838 9.847583 12.289219 6.102638 8.102293 6 7 8 9 10 6 N 0.000000 7 N 5.113630 0.000000 8 N 6.979295 2.255649 0.000000 9 N 7.602347 10.692881 12.806765 0.000000 10 C 3.188376 2.945578 4.382085 10.300615 0.000000 11 C 2.483039 4.439741 5.824267 10.023410 1.556622 12 C 3.563363 2.419066 3.596580 10.368422 1.549739 13 C 4.629673 3.311497 4.123605 11.727968 1.531760 14 C 3.005461 5.364708 6.864309 10.069053 2.546435 15 C 1.297128 4.891817 6.461498 8.860875 2.528675 16 C 5.499272 4.148113 4.289131 12.852695 2.570415 17 C 5.439415 3.597751 4.422978 12.081560 2.544528 18 C 1.375641 5.978856 7.786806 6.859393 4.379812 19 C 6.830558 5.038998 4.737017 14.141388 3.860864 20 C 6.781785 4.584297 4.858224 13.431668 3.839633 21 C 6.057999 2.199269 1.323619 12.342020 3.506260 22 C 2.314644 6.420112 7.938145 7.768885 4.752056 23 C 7.359680 5.197159 4.985768 14.380968 4.327050 24 C 2.448461 6.701755 8.668248 5.391896 5.480415 25 C 6.427177 1.323615 1.353480 11.816410 4.038948 26 C 3.734125 7.904363 9.791089 4.832196 6.778501 27 C 2.826800 6.481464 8.616079 4.833160 5.522548 28 C 4.869354 8.763184 10.732005 3.509613 7.872062 29 C 4.210896 7.499292 9.667689 3.510464 6.815543 30 C 5.062682 8.584803 10.678264 2.592191 7.890985 31 C 6.457319 9.717840 11.828632 1.163398 9.206850 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988720 2.716211 4.209844 9.397913 2.164734 34 H 4.010827 3.298573 3.917844 11.028689 2.202754 35 H 2.762643 5.290667 7.049919 9.266126 2.817749 36 H 4.039086 5.459048 6.746857 11.019568 2.762498 37 H 3.254065 6.374641 7.829185 10.141271 3.496985 38 H 3.749042 1.948289 4.036741 9.602974 1.929582 39 H 5.196857 3.505229 4.760680 11.354458 2.707596 40 H 7.575116 5.862127 5.262872 14.999661 4.724600 41 H 7.517904 5.176185 5.465379 13.819743 4.711254 42 H 6.393852 3.227006 2.153619 12.953713 3.906301 43 H 3.358371 7.254957 8.677311 7.739146 5.765303 44 H 7.140358 2.102550 2.149266 12.004782 4.873282 45 H 4.093172 8.329392 10.067565 5.636275 7.080745 46 H 2.450280 5.710654 7.899008 5.654725 4.728235 47 H 5.836454 9.726253 11.636715 3.489862 8.858516 48 H 4.844864 7.624399 9.842554 3.491386 7.138938 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062969 0.000000 15 C 1.502646 2.888821 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834938 4.485684 17 C 3.557543 3.637758 1.395858 3.607813 4.888573 18 C 3.664766 4.395273 5.858884 4.277794 2.217103 19 C 4.446225 4.371112 2.449747 4.857952 5.827532 20 C 4.737412 4.794627 2.440110 4.672659 6.149490 21 C 4.802083 2.524082 3.400154 5.990748 5.397272 22 C 3.912928 4.498498 6.152171 4.781140 2.437327 23 C 5.073050 5.064666 2.795423 5.185888 6.520193 24 C 4.923491 5.515817 6.979311 5.317807 3.577567 25 C 5.569848 3.465015 4.005094 6.469057 6.135271 26 C 6.153297 6.670677 8.285591 6.582122 4.722031 27 C 5.197999 5.746001 6.965667 5.365439 4.114057 28 C 7.343014 7.795166 9.378953 7.654605 5.969862 29 C 6.559486 7.017175 8.230608 6.631967 5.499619 30 C 7.520442 7.949058 9.357856 7.679184 6.297676 31 C 8.893680 9.271048 10.651395 8.982485 7.708059 32 H 1.094942 2.808889 2.635785 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616073 34 H 2.744124 1.088832 2.862895 4.219210 3.069579 35 H 2.163088 4.183810 3.525526 1.090954 2.737770 36 H 2.169414 4.235994 2.689346 1.093208 3.441912 37 H 2.165300 4.704549 4.009213 1.093104 2.733725 38 H 3.224881 2.417080 2.704772 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605697 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478228 41 H 5.619855 5.707833 3.426486 5.375239 7.004543 42 H 4.966312 2.862692 3.708378 6.236785 5.562466 43 H 4.949855 5.359196 7.150850 5.830842 3.498378 44 H 6.419631 4.447750 4.797352 7.182831 6.978977 45 H 6.339493 6.861247 8.568460 6.881870 4.849372 46 H 4.542858 5.128398 6.104237 4.615504 3.705915 47 H 8.284973 8.708883 10.371850 8.626572 6.868454 48 H 7.024469 7.442843 8.469465 6.967808 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617279 6.750250 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432146 4.094497 6.831757 4.141335 4.714043 22 C 6.644805 7.241499 1.373309 8.007154 8.521344 23 C 2.370476 2.387823 8.611754 1.388766 1.387876 24 C 7.876821 7.707783 1.467784 9.228714 9.083717 25 C 4.595895 4.086195 7.275297 5.192031 4.733791 26 C 9.103092 9.074949 2.508354 10.470053 10.447738 27 C 8.047297 7.457067 2.478027 9.345305 8.832446 28 C 10.288508 10.054781 3.777564 11.645448 11.437859 29 C 9.363075 8.615409 3.758024 10.640941 9.976633 30 C 10.408476 9.852929 4.267243 11.726640 11.228110 31 C 11.747822 11.061668 5.696008 13.049157 12.424063 32 H 2.755005 3.850923 4.315681 3.987156 4.823613 33 H 4.123104 4.469311 3.603013 5.447138 5.719567 34 H 2.910737 4.164714 4.700115 4.191952 5.160258 35 H 4.557895 3.809590 4.073061 5.580073 4.970280 36 H 3.372656 2.980542 5.339607 4.158624 3.833321 37 H 4.559699 4.612157 4.325547 5.527744 5.568752 38 H 3.982589 2.870652 4.855550 5.030650 4.182783 39 H 3.354582 1.084370 6.522730 3.870307 2.149734 40 H 2.154378 3.869789 8.648182 1.083839 3.414479 41 H 3.846171 2.167109 8.856415 3.404110 1.084593 42 H 3.338926 4.593253 7.099270 3.973354 5.092383 43 H 7.563118 8.277379 2.219313 8.917087 9.545817 44 H 5.476800 4.611389 7.992619 5.951919 5.145305 45 H 9.243340 9.483315 2.740967 10.615397 10.832419 46 H 7.267120 6.483128 2.664670 8.519210 7.846965 47 H 11.230663 11.092504 4.655797 12.597285 12.474846 48 H 9.689706 8.684227 4.627762 10.909242 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847477 0.000000 23 C 4.711830 8.831850 0.000000 24 C 7.848524 2.536775 9.743063 0.000000 25 C 2.089060 7.647811 5.229288 7.992576 0.000000 26 C 8.946694 3.031408 11.056982 1.403410 9.163910 27 C 7.966094 3.767668 9.666359 1.403456 7.754524 28 C 9.991054 4.412899 12.145602 2.424965 9.996020 29 C 9.120118 4.950965 10.888663 2.425607 8.716556 30 C 10.072188 5.213361 12.072665 2.799706 9.795363 31 C 11.306192 6.618455 13.332007 4.228498 10.879442 32 H 4.796131 4.234465 4.852522 5.688890 5.923525 33 H 3.248884 3.772372 6.102533 4.616821 3.889312 34 H 2.646589 4.486128 5.144088 5.965884 4.132300 35 H 6.302703 4.869322 5.724853 4.861523 6.450920 36 H 5.962112 5.803430 4.326545 6.374319 6.414020 37 H 6.875391 4.699032 5.950022 5.372806 7.496380 38 H 3.673157 5.579491 5.078933 5.530398 3.132636 39 H 4.561116 7.204997 3.375561 7.307937 4.113678 40 H 4.628847 8.526021 2.163879 9.961501 5.923747 41 H 5.526693 9.388173 2.146381 9.745323 5.212946 42 H 1.080777 6.913453 4.802087 8.234482 3.148975 43 H 7.577625 1.081162 9.804316 2.946048 8.441349 44 H 3.134277 8.478476 5.777501 8.573196 1.081169 45 H 9.129514 2.740616 11.320886 2.164256 9.571419 46 H 7.305621 4.027157 8.744237 2.147713 6.984512 47 H 10.875695 5.078808 13.146369 3.409895 10.940092 48 H 9.419820 5.892399 11.023355 3.410798 8.786400 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811001 6.132630 8.076689 7.510981 8.385685 33 H 5.720997 4.889296 6.811796 6.127535 6.989224 34 H 7.010724 6.408515 8.228722 7.720540 8.544568 35 H 6.183992 4.658779 7.121710 5.839192 6.976721 36 H 7.659750 6.338555 8.713620 7.572248 8.678375 37 H 6.511596 5.577184 7.608516 6.821549 7.746657 38 H 6.870210 5.151993 7.714888 6.226512 7.437795 39 H 8.702316 6.877811 9.572989 7.942251 9.238208 40 H 11.146309 10.185186 12.371094 11.508823 12.540442 41 H 11.132316 9.362303 12.046859 10.424754 11.728058 42 H 9.267895 8.513113 10.394509 9.725346 10.605160 43 H 2.929411 4.310482 4.261211 5.311829 5.293572 44 H 9.747141 8.184696 10.470869 9.027940 10.144041 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303237 3.305282 0.000000 34 H 9.906966 2.580051 1.778741 0.000000 35 H 8.216277 3.061735 4.281755 4.724172 0.000000 36 H 9.953331 2.502549 4.741062 4.523080 1.775829 37 H 9.052984 2.485091 4.904464 4.855809 1.774381 38 H 8.602015 4.033101 2.562090 3.473270 3.482402 39 H 10.377896 4.302694 4.507413 4.623822 3.485572 40 H 13.889920 4.520851 6.126350 4.664968 6.461751 41 H 12.858342 5.800982 6.571342 6.164232 5.526206 42 H 11.887178 4.723764 3.643596 2.545260 6.708983 43 H 6.627856 5.173382 4.588800 5.251773 5.931972 44 H 11.133542 6.856809 4.778918 5.183879 7.047003 45 H 4.583454 6.843951 5.938072 7.036782 6.643089 46 H 4.598775 5.559537 4.387292 5.894462 3.816318 47 H 2.672886 8.958310 7.709227 9.076283 8.137542 48 H 2.673324 8.039362 6.611569 8.245520 6.065095 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400288 0.000000 40 H 4.973867 6.189569 6.007236 4.954067 0.000000 41 H 4.497756 6.267655 4.736809 2.502193 4.302630 42 H 6.196078 7.014363 4.497942 5.229186 4.223833 43 H 6.849707 5.676364 6.556604 8.259961 9.370432 44 H 7.089792 8.242458 3.651739 4.471452 6.714668 45 H 7.968665 6.712064 7.407854 9.222106 11.204175 46 H 5.511409 4.978034 4.227744 5.849171 9.409818 47 H 9.698677 8.516840 8.751702 10.635852 13.286644 48 H 7.819792 7.242006 6.308719 7.905747 11.833690 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431049 7.577737 0.000000 44 H 5.418923 4.165960 9.274567 0.000000 45 H 11.589058 9.329944 2.284357 10.236984 0.000000 46 H 8.332396 7.915534 4.775631 7.386267 4.298247 47 H 13.104332 11.234537 4.719089 11.424040 2.460388 48 H 10.350172 10.114580 6.331468 8.977045 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865645 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8212344108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7669471107 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= -0.000000 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2036. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 813 242. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2036. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 263 162. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000863 -0.000001210 -0.000001227 2 9 0.000000665 -0.000000948 0.000000756 3 9 -0.000000611 0.000000910 0.000002148 4 8 -0.000000445 0.000000694 0.000000324 5 7 0.000000291 -0.000000404 0.000001754 6 7 0.000000114 -0.000000057 -0.000001068 7 7 -0.000000158 0.000000058 0.000002028 8 7 0.000000125 -0.000000333 0.000003100 9 7 -0.000000581 0.000000868 -0.000002731 10 6 0.000000026 0.000000052 0.000000664 11 6 0.000000196 -0.000000149 -0.000000550 12 6 0.000000501 -0.000000582 0.000000941 13 6 -0.000000074 0.000000342 0.000000891 14 6 -0.000000387 0.000000438 -0.000001093 15 6 0.000000250 -0.000000790 -0.000000934 16 6 0.000000177 -0.000000269 0.000001356 17 6 -0.000000783 0.000001065 0.000001039 18 6 0.000000512 -0.000000507 -0.000001439 19 6 -0.000000103 -0.000000017 0.000001341 20 6 -0.000000915 0.000001204 0.000001676 21 6 0.000000704 -0.000000663 0.000002835 22 6 0.000000992 -0.000001622 -0.000001676 23 6 -0.000000230 0.000000757 0.000001745 24 6 0.000000160 -0.000000347 -0.000001842 25 6 0.000000110 0.000000310 0.000003495 26 6 0.000000404 -0.000000785 -0.000002348 27 6 -0.000000313 0.000000392 -0.000001440 28 6 0.000000242 -0.000000483 -0.000002530 29 6 -0.000000503 0.000000699 -0.000001727 30 6 -0.000000197 0.000000297 -0.000002305 31 6 -0.000000575 0.000000532 -0.000002485 32 1 0.000000354 -0.000000579 -0.000000496 33 1 0.000000460 -0.000000663 0.000000754 34 1 0.000000723 -0.000001163 0.000000896 35 1 -0.000000643 0.000000930 -0.000001126 36 1 -0.000000554 0.000000747 -0.000000817 37 1 -0.000000258 0.000000315 -0.000001797 38 1 -0.000000427 0.000000767 0.000001131 39 1 -0.000000909 0.000001436 0.000001103 40 1 0.000000385 -0.000000447 0.000001619 41 1 -0.000001172 0.000001826 0.000001870 42 1 0.000000796 -0.000001214 0.000002629 43 1 0.000001258 -0.000001892 -0.000001873 44 1 -0.000000380 0.000000654 0.000003559 45 1 0.000000837 -0.000001392 -0.000002493 46 1 -0.000000502 0.000000750 -0.000001164 47 1 0.000000478 -0.000000823 -0.000002920 48 1 -0.000000905 0.000001297 -0.000001574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003559 RMS 0.000001212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000058 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= -1.36D-12 DEPred=-2.31D-11 R= 5.91D-02 Trust test= 5.91D-02 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-6.94279525D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 -0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 -0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 -0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 -0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09135 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90205 0.00000 0.00000 0.00000 0.00000 1.90206 A23 1.88277 0.00000 0.00000 -0.00000 -0.00000 1.88277 A24 1.89877 0.00000 0.00000 0.00000 0.00000 1.89877 A25 1.95498 0.00000 0.00000 -0.00000 -0.00000 1.95498 A26 1.90694 -0.00000 0.00000 0.00000 0.00000 1.90694 A27 2.14289 -0.00000 0.00000 -0.00000 -0.00000 2.14289 A28 2.10572 0.00000 0.00000 0.00000 0.00000 2.10572 A29 2.03453 -0.00000 0.00000 0.00000 0.00000 2.03453 A30 1.92218 -0.00000 0.00000 -0.00000 -0.00000 1.92218 A31 1.92859 0.00000 0.00000 0.00000 0.00000 1.92859 A32 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A33 1.89874 -0.00000 0.00000 -0.00000 -0.00000 1.89874 A34 1.89659 0.00000 0.00000 0.00000 0.00000 1.89659 A35 1.89406 -0.00000 0.00000 -0.00000 -0.00000 1.89406 A36 1.98363 -0.00000 0.00000 0.00000 0.00000 1.98363 A37 2.12125 0.00000 0.00000 -0.00000 -0.00000 2.12125 A38 2.17824 0.00000 0.00000 0.00000 0.00000 2.17824 A39 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A40 2.04579 0.00000 0.00000 -0.00000 -0.00000 2.04579 A41 2.15549 -0.00000 0.00000 -0.00000 -0.00000 2.15549 A42 2.13207 -0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 -0.00000 0.00000 -0.00000 -0.00000 2.05719 A44 2.09391 0.00000 0.00000 0.00000 0.00000 2.09391 A45 2.00200 -0.00000 0.00000 0.00000 0.00000 2.00200 A46 2.07422 0.00000 0.00000 0.00000 0.00000 2.07422 A47 2.20688 0.00000 0.00000 -0.00000 -0.00000 2.20687 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 -0.00000 0.00000 -0.00000 -0.00000 2.11155 A50 2.12294 0.00000 0.00000 0.00000 0.00000 2.12294 A51 2.06660 0.00000 0.00000 -0.00000 -0.00000 2.06660 A52 2.12252 -0.00000 0.00000 0.00000 0.00000 2.12252 A53 2.09406 -0.00000 0.00000 0.00000 0.00000 2.09406 A54 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A55 2.14120 0.00000 0.00000 0.00000 0.00000 2.14120 A56 2.21490 -0.00000 0.00000 -0.00000 -0.00000 2.21490 A57 1.92162 -0.00000 0.00000 -0.00000 -0.00000 1.92162 A58 2.10930 0.00000 0.00000 0.00000 0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 -0.00000 0.00000 -0.00000 -0.00000 2.06885 A61 2.08536 -0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 -0.00000 0.00000 -0.00000 -0.00000 2.12493 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 -0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 -0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 -0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 -0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 -0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 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0.00001 0.00001 0.02351 D103 0.00819 -0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00001 0.00001 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00001 -0.00001 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 0.00000 0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 -0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 -0.00000 -0.00000 -3.14012 D119 3.13392 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 -0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000307 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.847089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758227 -1.641749 2.626067 2 9 0 -3.561105 -1.002403 1.756600 3 9 0 -6.955655 -0.902761 -1.472361 4 8 0 -0.769955 0.268937 -1.209493 5 7 0 -2.130612 1.985610 0.760054 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849546 2.695010 -0.354495 8 7 0 -3.718468 3.485807 0.630249 9 7 0 8.607264 0.942470 -1.740261 10 6 0 -1.496285 -0.218687 -0.105507 11 6 0 -0.874466 -1.586281 0.302046 12 6 0 -1.374060 0.792762 1.062278 13 6 0 -2.971539 -0.418625 -0.465978 14 6 0 -0.802689 -2.538975 -0.892602 15 6 0 0.487234 -1.411447 0.912908 16 6 0 -3.933903 -0.794984 0.471499 17 6 0 -3.418638 -0.215444 -1.772592 18 6 0 2.653126 -0.967870 1.079332 19 6 0 -5.274816 -0.964051 0.165440 20 6 0 -4.753965 -0.374373 -2.131852 21 6 0 -3.251872 2.459118 1.323189 22 6 0 2.408397 -1.239991 2.402976 23 6 0 -5.662023 -0.746226 -1.150346 24 6 0 3.939741 -0.572672 0.493817 25 6 0 -2.830388 3.583200 -0.386479 26 6 0 5.137021 -0.648898 1.222014 27 6 0 3.977528 -0.103051 -0.828196 28 6 0 6.339015 -0.258837 0.653332 29 6 0 5.174319 0.288186 -1.408369 30 6 0 6.362758 0.213467 -0.667788 31 6 0 7.599852 0.615116 -1.259164 32 1 0 -1.534433 -2.011544 1.065258 33 1 0 -0.322350 1.061071 1.186843 34 1 0 -1.753682 0.384209 1.997439 35 1 0 -0.131603 -2.137480 -1.653277 36 1 0 -1.793624 -2.675200 -1.333729 37 1 0 -0.427017 -3.514983 -0.574553 38 1 0 -0.980843 1.219547 -1.284104 39 1 0 -2.686660 0.069156 -2.520301 40 1 0 -5.989027 -1.252762 0.927842 41 1 0 -5.091599 -0.214712 -3.150112 42 1 0 -3.676753 2.036326 2.222523 43 1 0 3.091391 -1.215997 3.240744 44 1 0 -2.896480 4.326357 -1.168960 45 1 0 5.135852 -1.027399 2.239252 46 1 0 3.050988 -0.047866 -1.389630 47 1 0 7.261732 -0.322043 1.221104 48 1 0 5.196949 0.653413 -2.430168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452120 0.000000 3 F 8.766253 4.686053 0.000000 4 O 4.549460 4.266678 6.301180 0.000000 5 N 4.998513 3.459427 6.050406 2.945755 0.000000 6 N 2.562240 5.330731 8.685754 3.058348 4.814230 7 N 5.872964 4.588793 6.345544 2.789690 1.350728 8 N 7.093372 4.630061 5.844646 4.735677 2.188316 9 N 9.346143 12.809363 15.674218 9.416347 11.074371 10 C 3.816992 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813932 12 C 3.594291 2.913395 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423331 2.826775 14 C 3.952531 4.121673 6.393146 2.825927 4.996651 15 C 1.749683 4.155501 7.832297 2.984761 4.291443 16 C 5.232137 1.354063 3.594606 3.737410 3.326684 17 C 6.231272 3.618674 3.615665 2.750860 3.594154 18 C 2.537153 6.251124 9.942035 4.299522 5.631086 19 C 6.550692 2.338817 2.347631 4.868724 4.352021 20 C 7.391096 4.115507 2.358297 4.139678 4.562304 21 C 5.881794 3.502228 5.730213 4.167887 1.341102 22 C 1.712962 6.009093 10.139893 5.042689 5.805712 23 C 7.502191 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618529 11.076303 5.078465 6.592790 25 C 7.018097 5.114146 6.190381 3.988368 2.087227 26 C 4.704354 8.721705 12.391808 6.453449 7.744193 27 C 4.966228 8.020037 10.981302 4.777275 6.647888 28 C 6.078595 9.989117 13.478927 7.367911 8.762620 29 C 6.285156 9.380313 12.188467 5.947631 7.806748 30 C 6.760330 10.287811 13.389303 7.153469 8.792984 31 C 8.185126 11.673824 14.635990 8.377110 10.031821 32 H 2.798064 2.367218 6.087574 3.310515 4.052878 33 H 3.247191 3.882278 7.411393 2.563251 2.075267 34 H 3.287761 2.290736 6.384068 3.356400 2.058564 35 H 4.398901 4.967609 6.937215 2.528889 5.178810 36 H 4.822857 3.933494 5.459608 3.119500 5.120609 37 H 3.893299 4.644335 7.088927 3.852117 5.911001 38 H 5.147894 4.565161 6.343345 0.976575 2.467266 39 H 6.424916 4.494973 4.501902 2.330641 3.839624 40 H 6.968552 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761988 5.375710 42 H 5.775823 3.076415 5.748182 4.832377 2.128835 43 H 2.450050 6.819384 11.102009 6.076152 6.608587 44 H 7.960993 6.115252 6.626661 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960810 8.004233 46 H 4.891117 7.384421 10.043436 3.838283 5.967005 47 H 6.783149 10.857415 14.481923 8.412197 9.682663 48 H 7.108834 9.847551 12.289218 6.102607 8.102186 6 7 8 9 10 6 N 0.000000 7 N 5.113611 0.000000 8 N 6.979277 2.255649 0.000000 9 N 7.602348 10.692830 12.806700 0.000000 10 C 3.188369 2.945576 4.382090 10.300603 0.000000 11 C 2.483039 4.439738 5.824272 10.023413 1.556622 12 C 3.563346 2.419066 3.596581 10.368388 1.549738 13 C 4.629670 3.311498 4.123616 11.727961 1.531760 14 C 3.005468 5.364705 6.864317 10.069071 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528674 16 C 5.499266 4.148116 4.289148 12.852685 2.570415 17 C 5.439417 3.597748 4.422986 12.081562 2.544528 18 C 1.375640 5.978846 7.786792 6.859392 4.379809 19 C 6.830554 5.039001 4.737036 14.141381 3.860864 20 C 6.781788 4.584295 4.858235 13.431674 3.839634 21 C 6.057982 2.199269 1.323620 12.341963 3.506265 22 C 2.314645 6.420121 7.938149 7.768881 4.752062 23 C 7.359680 5.197159 4.985783 14.380969 4.327050 24 C 2.448461 6.701733 8.668221 5.391895 5.480409 25 C 6.427159 1.323615 1.353479 11.816348 4.038951 26 C 3.734120 7.904379 9.791101 4.832196 6.778506 27 C 2.826806 6.481383 8.615993 4.833160 5.522525 28 C 4.869351 8.763188 10.732002 3.509613 7.872063 29 C 4.210901 7.499208 9.667596 3.510463 6.815521 30 C 5.062683 8.584762 10.678213 2.592191 7.890975 31 C 6.457319 9.717793 11.828572 1.163398 9.206838 32 H 3.327859 4.926118 5.931283 10.929371 2.141607 33 H 2.988699 2.716212 4.209841 9.397873 2.164735 34 H 4.010812 3.298573 3.917844 11.028657 2.202752 35 H 2.762650 5.290663 7.049925 9.266146 2.817750 36 H 4.039092 5.459046 6.746870 11.019587 2.762498 37 H 3.254078 6.374639 7.829193 10.141301 3.496985 38 H 3.749031 1.948283 4.036741 9.602950 1.929583 39 H 5.196861 3.505222 4.760683 11.354464 2.707596 40 H 7.575110 5.862132 5.262892 14.999651 4.724600 41 H 7.517909 5.176182 5.465387 13.819754 4.711254 42 H 6.393836 3.227006 2.153618 12.953658 3.906308 43 H 3.358371 7.254969 8.677317 7.739138 5.765309 44 H 7.140340 2.102550 2.149265 12.004716 4.873285 45 H 4.093162 8.329444 10.067617 5.636277 7.080759 46 H 2.450292 5.710526 7.898880 5.654725 4.728197 47 H 5.836450 9.726279 11.636737 3.489862 8.858524 48 H 4.844871 7.624279 9.842423 3.491385 7.138907 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888817 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637755 1.395858 3.607820 4.888576 18 C 3.664766 4.395263 5.858883 4.277797 2.217103 19 C 4.446224 4.371110 2.449747 4.857958 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802088 2.524083 3.400163 5.990756 5.397270 22 C 3.912928 4.498504 6.152174 4.781136 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515799 6.979307 5.317814 3.577567 25 C 5.569851 3.465016 4.005103 6.469061 6.135269 26 C 6.153291 6.670687 8.285595 6.582108 4.722027 27 C 5.198005 5.745943 6.965653 5.365477 4.114060 28 C 7.343011 7.795166 9.378955 7.654598 5.969860 29 C 6.559492 7.017119 8.230594 6.632004 5.499622 30 C 7.520444 7.949029 9.357851 7.679199 6.297676 31 C 8.893682 9.271016 10.651388 8.982502 7.708059 32 H 1.094942 2.808889 2.635782 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616068 34 H 2.744123 1.088832 2.862890 4.219210 3.069576 35 H 2.163088 4.183808 3.525532 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740343 3.883477 2.130571 3.605704 4.904357 40 H 5.163487 5.049768 3.426916 5.645039 6.478222 41 H 5.619858 5.707830 3.426486 5.375249 7.004547 42 H 4.966319 2.862694 3.708388 6.236796 5.562465 43 H 4.949856 5.359205 7.150854 5.830838 3.498379 44 H 6.419633 4.447750 4.797360 7.182835 6.978975 45 H 6.339482 6.861283 8.568469 6.881834 4.849363 46 H 4.542870 5.128309 6.104214 4.615570 3.705923 47 H 8.284967 8.708899 10.371857 8.626554 6.868450 48 H 7.024478 7.442765 8.469446 6.967862 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432160 4.094502 6.831743 4.141349 4.714050 22 C 6.644802 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876814 7.707786 1.467783 9.228709 9.083721 25 C 4.595908 4.086202 7.275285 5.192046 4.733800 26 C 9.103091 9.074957 2.508353 10.470053 10.447745 27 C 8.047280 7.457063 2.478026 9.345293 8.832446 28 C 10.288506 10.054789 3.777563 11.645447 11.437867 29 C 9.363058 8.615406 3.758024 10.640930 9.976634 30 C 10.408466 9.852932 4.267242 11.726634 11.228115 31 C 11.747811 11.061671 5.696008 13.049150 12.424068 32 H 2.755000 3.850921 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603001 5.447137 5.719567 34 H 2.910730 4.164708 4.700106 4.191945 5.160250 35 H 4.557899 3.809601 4.073064 5.580081 4.970292 36 H 3.372662 2.980549 5.339609 4.158633 3.833330 37 H 4.559700 4.612163 4.325552 5.527748 5.568760 38 H 3.982592 2.870656 4.855548 5.030654 4.182787 39 H 3.354582 1.084370 6.522737 3.870307 2.149735 40 H 2.154378 3.869789 8.648174 1.083839 3.414479 41 H 3.846172 2.167109 8.856422 3.404109 1.084593 42 H 3.338941 4.593259 7.099256 3.973368 5.092390 43 H 7.563116 8.277386 2.219312 8.917083 9.545822 44 H 5.476813 4.611396 7.992608 5.951934 5.145316 45 H 9.243344 9.483325 2.740964 10.615399 10.832426 46 H 7.267096 6.483117 2.664671 8.519193 7.846961 47 H 11.230664 11.092515 4.655797 12.597287 12.474856 48 H 9.689684 8.684219 4.627762 10.909227 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711840 8.831850 0.000000 24 C 7.848497 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229301 7.992550 0.000000 26 C 8.946704 3.031411 11.056985 1.403410 9.163925 27 C 7.966015 3.767662 9.666354 1.403456 7.754437 28 C 9.991051 4.412899 12.145605 2.424964 9.996020 29 C 9.120035 4.950959 10.888659 2.425607 8.716462 30 C 10.072142 5.213358 12.072665 2.799705 9.795314 31 C 11.306140 6.618451 13.332007 4.228497 10.879385 32 H 4.796139 4.234464 4.852518 5.688891 5.923530 33 H 3.248880 3.772379 6.102532 4.616798 3.889310 34 H 2.646589 4.486133 5.144080 5.965868 4.132300 35 H 6.302708 4.869319 5.724864 4.861530 6.450922 36 H 5.962124 5.803427 4.326555 6.374326 6.414027 37 H 6.875399 4.699025 5.950029 5.372819 7.496384 38 H 3.673157 5.579500 5.078937 5.530388 3.132636 39 H 4.561118 7.205007 3.375561 7.307944 4.113680 40 H 4.628863 8.526014 2.163880 9.961493 5.923763 41 H 5.526697 9.388180 2.146381 9.745330 5.212953 42 H 1.080777 6.913455 4.802097 8.234457 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441357 44 H 3.134276 8.478483 5.777514 8.573169 1.081169 45 H 9.129561 2.740622 11.320889 2.164255 9.571472 46 H 7.305504 4.027150 8.744228 2.147713 6.984379 47 H 10.875714 5.078810 13.146374 3.409895 10.940116 48 H 9.419704 5.892392 11.023349 3.410798 8.786266 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430301 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717461 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132636 8.076685 7.510987 8.385686 33 H 5.721010 4.889224 6.811797 6.127466 6.989189 34 H 7.010733 6.408464 8.228723 7.720489 8.544542 35 H 6.183977 4.658821 7.121702 5.839233 6.976737 36 H 7.659737 6.338589 8.713613 7.572283 8.678390 37 H 6.511575 5.577242 7.608507 6.821606 7.746681 38 H 6.870223 5.151947 7.714894 6.226467 7.437776 39 H 8.702328 6.877811 9.573000 7.942251 9.238214 40 H 11.146305 10.185172 12.371090 11.508809 12.540433 41 H 11.132325 9.362309 12.046870 10.424761 11.728068 42 H 9.267904 8.513039 10.394505 9.725268 10.605116 43 H 2.929415 4.310471 4.261211 5.311817 5.293565 44 H 9.747156 8.184605 10.470870 9.027842 10.143990 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412402 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303199 3.305282 0.000000 34 H 9.906936 2.580051 1.778741 0.000000 35 H 8.216295 3.061734 4.281751 4.724170 0.000000 36 H 9.953348 2.502550 4.741061 4.523081 1.775829 37 H 9.053012 2.485091 4.904462 4.855809 1.774381 38 H 8.601993 4.033101 2.562090 3.473268 3.482402 39 H 10.377903 4.302694 4.507414 4.623817 3.485583 40 H 13.889910 4.520846 6.126348 4.664960 6.461758 41 H 12.858352 5.800981 6.571342 6.164225 5.526220 42 H 11.887127 4.723775 3.643593 2.545261 6.708991 43 H 6.627848 5.173382 4.588809 5.251781 5.931969 44 H 11.133482 6.856813 4.778917 5.183879 7.047005 45 H 4.583456 6.843938 5.938117 7.036817 6.643052 46 H 4.598775 5.559549 4.387182 5.894386 3.816396 47 H 2.672886 8.958304 7.709246 9.076298 8.137523 48 H 2.673323 8.039371 6.611476 8.245450 6.065156 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662400 2.400291 0.000000 40 H 4.973876 6.189571 6.007239 4.954067 0.000000 41 H 4.497765 6.267664 4.736814 2.502194 4.302630 42 H 6.196094 7.014374 4.497942 5.229189 4.223850 43 H 6.849704 5.676356 6.556615 8.259972 9.370424 44 H 7.089798 8.242461 3.651738 4.471454 6.714684 45 H 7.968631 6.712010 7.407884 9.222118 11.204174 46 H 5.511468 4.978128 4.227663 5.849164 9.409799 47 H 9.698660 8.516813 8.751720 10.635867 13.286642 48 H 7.819844 7.242087 6.308652 7.905743 11.833672 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431056 7.577740 0.000000 44 H 5.418931 4.165960 9.274576 0.000000 45 H 11.589066 9.329989 2.284376 10.237039 0.000000 46 H 8.332398 7.915428 4.775617 7.386129 4.298246 47 H 13.104344 11.234554 4.719094 11.424067 2.460390 48 H 10.350178 10.114473 6.331454 8.976901 4.963098 46 47 48 46 H 0.000000 47 H 4.962003 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865640 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215282838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672410110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2838 240. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3547. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2807 2620. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001123 -0.000001812 -0.000001162 2 9 0.000000670 -0.000000952 0.000000902 3 9 -0.000000478 0.000000924 0.000002181 4 8 -0.000000464 0.000000646 0.000000600 5 7 0.000000367 -0.000000399 0.000002120 6 7 0.000000066 -0.000000318 -0.000001307 7 7 -0.000000001 0.000000412 0.000002448 8 7 0.000000468 -0.000000275 0.000003735 9 7 -0.000000669 0.000000808 -0.000002704 10 6 -0.000000055 0.000000079 0.000000286 11 6 0.000000018 -0.000000196 -0.000000525 12 6 0.000000340 -0.000000604 0.000001050 13 6 -0.000000230 0.000000248 0.000000940 14 6 -0.000000336 0.000000565 -0.000001108 15 6 0.000000387 -0.000000268 -0.000000937 16 6 0.000000135 -0.000000184 0.000000790 17 6 -0.000000587 0.000001004 0.000001325 18 6 0.000000327 -0.000000823 -0.000001592 19 6 0.000000202 -0.000000038 0.000001603 20 6 -0.000000695 0.000001294 0.000001594 21 6 0.000000352 -0.000000770 0.000002476 22 6 0.000000798 -0.000001160 -0.000001461 23 6 -0.000000658 0.000000671 0.000001754 24 6 0.000000246 -0.000000348 -0.000001749 25 6 -0.000000239 0.000000106 0.000002691 26 6 0.000000496 -0.000000768 -0.000002230 27 6 -0.000000300 0.000000383 -0.000001623 28 6 0.000000280 -0.000000463 -0.000002512 29 6 -0.000000522 0.000000708 -0.000001835 30 6 -0.000000263 0.000000249 -0.000002252 31 6 -0.000000406 0.000000615 -0.000002509 32 1 0.000000414 -0.000000604 -0.000000546 33 1 0.000000493 -0.000000689 0.000000733 34 1 0.000000824 -0.000001062 0.000000918 35 1 -0.000000659 0.000000900 -0.000001118 36 1 -0.000000517 0.000000778 -0.000000772 37 1 -0.000000260 0.000000314 -0.000001773 38 1 -0.000000483 0.000000688 0.000001039 39 1 -0.000000970 0.000001444 0.000001072 40 1 0.000000310 -0.000000448 0.000001571 41 1 -0.000001202 0.000001833 0.000001807 42 1 0.000000973 -0.000001201 0.000002499 43 1 0.000001182 -0.000001865 -0.000001797 44 1 -0.000000361 0.000000724 0.000003545 45 1 0.000000858 -0.000001310 -0.000002521 46 1 -0.000000539 0.000000702 -0.000001156 47 1 0.000000462 -0.000000796 -0.000002913 48 1 -0.000000897 0.000001259 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003735 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000055 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.00D-11 DEPred=-2.85D-11 R=-3.51D-01 Trust test=-3.51D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-5.96527622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Quartic linear search produced a step of -0.64605. Iteration 1 RMS(Cart)= 0.00003059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 -0.00000 0.00000 3.30642 R2 3.23703 -0.00000 -0.00000 0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 -0.00000 0.00000 2.55881 R4 2.53652 -0.00000 -0.00000 0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 -0.00000 0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 -0.00000 0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 -0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 -0.00000 0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 0.00000 -0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 -0.00000 0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 -0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 -0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 -0.00000 0.00000 2.92858 R18 2.89461 -0.00000 -0.00000 0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 -0.00000 0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 0.00000 2.83959 R21 2.06914 -0.00000 -0.00000 0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 -0.00000 0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 -0.00000 0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 -0.00000 0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 -0.00000 0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 -0.00000 0.00000 -0.00000 2.06586 R28 2.06567 0.00000 0.00000 -0.00000 0.00000 2.06567 R29 2.61869 -0.00000 -0.00000 0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 -0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 -0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 0.00000 2.62439 R35 2.04816 0.00000 0.00000 -0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 -0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 -0.00000 0.00000 2.04958 R38 2.04237 -0.00000 -0.00000 0.00000 -0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 0.00000 2.04311 R43 2.61871 0.00000 -0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 -0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 0.00000 -0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 -0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 0.00000 -0.00000 0.00000 0.00000 2.65168 R48 2.05082 -0.00000 -0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 0.00000 -0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 -0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 0.00000 -0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 -0.00000 0.00000 -0.00000 1.56161 A2 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000201 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.788503D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641748 2.626063 2 9 0 -3.561109 -1.002408 1.756595 3 9 0 -6.955649 -0.902761 -1.472377 4 8 0 -0.769953 0.268955 -1.209483 5 7 0 -2.130621 1.985610 0.760074 6 7 0 1.554263 -1.071634 0.258286 7 7 0 -1.849556 2.695019 -0.354469 8 7 0 -3.718490 3.485794 0.630270 9 7 0 8.607272 0.942441 -1.740275 10 6 0 -1.496286 -0.218679 -0.105502 11 6 0 -0.874464 -1.586275 0.302042 12 6 0 -1.374065 0.792762 1.062290 13 6 0 -2.971538 -0.418618 -0.465978 14 6 0 -0.802685 -2.538961 -0.892612 15 6 0 0.487236 -1.411443 0.912905 16 6 0 -3.933904 -0.794985 0.471493 17 6 0 -3.418633 -0.215433 -1.772593 18 6 0 2.653128 -0.967867 1.079330 19 6 0 -5.274815 -0.964054 0.165429 20 6 0 -4.753958 -0.374364 -2.131858 21 6 0 -3.251889 2.459103 1.323205 22 6 0 2.408398 -1.239988 2.402974 23 6 0 -5.662019 -0.746224 -1.150357 24 6 0 3.939745 -0.572674 0.493814 25 6 0 -2.830406 3.583200 -0.386453 26 6 0 5.137017 -0.648849 1.222029 27 6 0 3.977540 -0.103107 -0.828218 28 6 0 6.339012 -0.258796 0.653344 29 6 0 5.174332 0.288123 -1.408393 30 6 0 6.362764 0.213452 -0.667796 31 6 0 7.599859 0.615093 -1.259175 32 1 0 -1.534430 -2.011544 1.065251 33 1 0 -0.322356 1.061075 1.186857 34 1 0 -1.753685 0.384202 1.997449 35 1 0 -0.131600 -2.137459 -1.653284 36 1 0 -1.793620 -2.675185 -1.333740 37 1 0 -0.427011 -3.514970 -0.574570 38 1 0 -0.980846 1.219563 -1.284089 39 1 0 -2.686654 0.069173 -2.520299 40 1 0 -5.989028 -1.252770 0.927827 41 1 0 -5.091590 -0.214698 -3.150118 42 1 0 -3.676771 2.036301 2.222534 43 1 0 3.091391 -1.215998 3.240743 44 1 0 -2.896500 4.326362 -1.168929 45 1 0 5.135842 -1.027303 2.239284 46 1 0 3.051006 -0.047959 -1.389664 47 1 0 7.261723 -0.321963 1.221130 48 1 0 5.196969 0.653307 -2.430208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452125 0.000000 3 F 8.766255 4.686053 0.000000 4 O 4.549455 4.266677 6.301180 0.000000 5 N 4.998509 3.459422 6.050406 2.945755 0.000000 6 N 2.562240 5.330737 8.685754 3.058349 4.814239 7 N 5.872960 4.588788 6.345544 2.789692 1.350728 8 N 7.093369 4.630047 5.844633 4.735675 2.188317 9 N 9.346145 12.809373 15.674217 9.416352 11.074398 10 C 3.816990 2.888795 5.669300 1.408588 2.451631 11 C 2.840746 3.110417 6.371544 2.395309 3.813933 12 C 3.594288 2.913393 6.360300 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952533 4.121674 6.393141 2.825927 4.996651 15 C 1.749683 4.155506 7.832297 2.984759 4.291445 16 C 5.232140 1.354063 3.594606 3.737409 3.326682 17 C 6.231270 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251131 9.942035 4.299521 5.631093 19 C 6.550695 2.338817 2.347631 4.868724 4.352019 20 C 7.391095 4.115507 2.358297 4.139678 4.562306 21 C 5.881791 3.502215 5.730205 4.167885 1.341102 22 C 1.712961 6.009098 10.139894 5.042684 5.805712 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618537 11.076303 5.078466 6.592803 25 C 7.018094 5.114136 6.190372 3.988367 2.087227 26 C 4.704354 8.721707 12.391807 6.453442 7.744181 27 C 4.966230 8.020052 10.981303 4.777289 6.647935 28 C 6.078595 9.989121 13.478925 7.367905 8.762616 29 C 6.285158 9.380328 12.188468 5.947643 7.806795 30 C 6.760332 10.287820 13.389302 7.153472 8.793005 31 C 8.185127 11.673834 14.635988 8.377114 10.031845 32 H 2.798065 2.367222 6.087576 3.310515 4.052877 33 H 3.247188 3.882279 7.411394 2.563248 2.075267 34 H 3.287756 2.290738 6.384073 3.356400 2.058564 35 H 4.398902 4.967610 6.937208 2.528889 5.178810 36 H 4.822859 3.933493 5.459602 3.119502 5.120609 37 H 3.893302 4.644337 7.088922 3.852117 5.911001 38 H 5.147890 4.565159 6.343342 0.976575 2.467268 39 H 6.424913 4.494973 4.501902 2.330642 3.839628 40 H 6.968557 2.577659 2.611100 5.841445 5.040094 41 H 8.343927 5.199874 2.600570 4.761988 5.375713 42 H 5.775821 3.076399 5.748173 4.832374 2.128835 43 H 2.450049 6.819389 11.102010 6.076147 6.608587 44 H 7.960989 6.115242 6.626650 4.581091 3.128377 45 H 4.437414 8.710372 12.648957 6.960797 8.004199 46 H 4.891120 7.384442 10.043439 3.838310 5.967079 47 H 6.783149 10.857414 14.481920 8.412187 9.682644 48 H 7.108837 9.847570 12.289220 6.102627 8.102253 6 7 8 9 10 6 N 0.000000 7 N 5.113621 0.000000 8 N 6.979286 2.255649 0.000000 9 N 7.602347 10.692859 12.806738 0.000000 10 C 3.188372 2.945577 4.382086 10.300610 0.000000 11 C 2.483039 4.439740 5.824268 10.023411 1.556622 12 C 3.563355 2.419066 3.596580 10.368407 1.549739 13 C 4.629671 3.311498 4.123607 11.727964 1.531760 14 C 3.005464 5.364707 6.864310 10.069060 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528675 16 C 5.499269 4.148114 4.289135 12.852691 2.570415 17 C 5.439416 3.597751 4.422979 12.081561 2.544528 18 C 1.375641 5.978853 7.786801 6.859393 4.379811 19 C 6.830556 5.038999 4.737021 14.141385 3.860864 20 C 6.781786 4.584297 4.858226 13.431671 3.839634 21 C 6.057991 2.199269 1.323619 12.341996 3.506261 22 C 2.314644 6.420120 7.938151 7.768883 4.752060 23 C 7.359680 5.197159 4.985771 14.380968 4.327050 24 C 2.448461 6.701746 8.668237 5.391895 5.480412 25 C 6.427168 1.323615 1.353480 11.816384 4.038948 26 C 3.734123 7.904366 9.791091 4.832196 6.778502 27 C 2.826802 6.481435 8.616048 4.833160 5.522540 28 C 4.869354 8.763181 10.732000 3.509613 7.872061 29 C 4.210898 7.499260 9.667654 3.510464 6.815535 30 C 5.062682 8.584785 10.678243 2.592191 7.890980 31 C 6.457319 9.717820 11.828607 1.163398 9.206844 32 H 3.327859 4.926119 5.931277 10.929369 2.141607 33 H 2.988710 2.716211 4.209843 9.397895 2.164734 34 H 4.010819 3.298573 3.917845 11.028674 2.202753 35 H 2.762647 5.290665 7.049920 9.266134 2.817749 36 H 4.039089 5.459047 6.746860 11.019576 2.762498 37 H 3.254072 6.374640 7.829187 10.141284 3.496985 38 H 3.749037 1.948286 4.036740 9.602963 1.929582 39 H 5.196859 3.505227 4.760680 11.354461 2.707596 40 H 7.575113 5.862129 5.262876 14.999657 4.724600 41 H 7.517906 5.176185 5.465380 13.819748 4.711254 42 H 6.393844 3.227006 2.153619 12.953690 3.906303 43 H 3.358371 7.254967 8.677320 7.739144 5.765308 44 H 7.140349 2.102550 2.149265 12.004754 4.873282 45 H 4.093169 8.329407 10.067580 5.636276 7.080750 46 H 2.450283 5.710610 7.898963 5.654725 4.728221 47 H 5.836453 9.726258 11.636718 3.489862 8.858518 48 H 4.844866 7.624355 9.842506 3.491386 7.138926 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062971 0.000000 15 C 1.502646 2.888819 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834940 4.485682 17 C 3.557544 3.637757 1.395858 3.607816 4.888574 18 C 3.664766 4.395269 5.858884 4.277796 2.217103 19 C 4.446225 4.371111 2.449747 4.857955 5.827530 20 C 4.737412 4.794626 2.440110 4.672662 6.149491 21 C 4.802084 2.524083 3.400155 5.990750 5.397271 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064665 2.795423 5.185891 6.520192 24 C 4.923491 5.515809 6.979310 5.317810 3.577567 25 C 5.569848 3.465015 4.005096 6.469058 6.135270 26 C 6.153295 6.670678 8.285592 6.582119 4.722030 27 C 5.198001 5.745979 6.965662 5.365452 4.114058 28 C 7.343013 7.795163 9.378953 7.654604 5.969862 29 C 6.559488 7.017153 8.230603 6.631980 5.499619 30 C 7.520443 7.949045 9.357854 7.679191 6.297676 31 C 8.893681 9.271034 10.651392 8.982492 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185112 2.616072 34 H 2.744123 1.088832 2.862893 4.219210 3.069577 35 H 2.163088 4.183809 3.525529 1.090954 2.737770 36 H 2.169414 4.235994 2.689348 1.093208 3.441913 37 H 2.165301 4.704548 4.009215 1.093104 2.733725 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740340 3.883479 2.130571 3.605699 4.904354 40 H 5.163488 5.049769 3.426916 5.645037 6.478225 41 H 5.619856 5.707832 3.426486 5.375242 7.004545 42 H 4.966314 2.862693 3.708380 6.236788 5.562465 43 H 4.949855 5.359204 7.150853 5.830839 3.498378 44 H 6.419631 4.447749 4.797354 7.182831 6.978976 45 H 6.339490 6.861257 8.568463 6.881859 4.849369 46 H 4.542862 5.128366 6.104229 4.615526 3.705917 47 H 8.284971 8.708885 10.371852 8.626567 6.868453 48 H 7.024472 7.442813 8.469458 6.967827 6.133610 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617276 6.750253 0.000000 19 C 1.385750 2.785996 7.980446 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432149 4.094498 6.831752 4.141338 4.714044 22 C 6.644805 7.241503 1.373309 8.007153 8.521347 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876818 7.707785 1.467784 9.228712 9.083719 25 C 4.595899 4.086197 7.275293 5.192035 4.733794 26 C 9.103091 9.074952 2.508354 10.470053 10.447741 27 C 8.047291 7.457067 2.478026 9.345300 8.832447 28 C 10.288507 10.054785 3.777564 11.645447 11.437862 29 C 9.363069 8.615408 3.758024 10.640937 9.976634 30 C 10.408472 9.852931 4.267242 11.726637 11.228113 31 C 11.747817 11.061670 5.696008 13.049154 12.424065 32 H 2.755003 3.850921 4.315681 3.987154 4.823611 33 H 4.123103 4.469312 3.603009 5.447138 5.719568 34 H 2.910734 4.164712 4.700111 4.191950 5.160255 35 H 4.557897 3.809594 4.073063 5.580077 4.970285 36 H 3.372660 2.980544 5.339608 4.158629 3.833324 37 H 4.559700 4.612159 4.325549 5.527746 5.568755 38 H 3.982590 2.870655 4.855550 5.030652 4.182786 39 H 3.354582 1.084370 6.522733 3.870307 2.149735 40 H 2.154378 3.869789 8.648179 1.083839 3.414479 41 H 3.846172 2.167109 8.856419 3.404109 1.084593 42 H 3.338929 4.593254 7.099265 3.973356 5.092384 43 H 7.563118 8.277384 2.219313 8.917086 9.545820 44 H 5.476804 4.611391 7.992616 5.951923 5.145309 45 H 9.243341 9.483319 2.740966 10.615397 10.832422 46 H 7.267112 6.483125 2.664670 8.519204 7.846965 47 H 11.230662 11.092508 4.655797 12.597285 12.474850 48 H 9.689698 8.684225 4.627762 10.909236 10.008300 21 22 23 24 25 21 C 0.000000 22 C 6.847483 0.000000 23 C 4.711832 8.831851 0.000000 24 C 7.848513 2.536774 9.743063 0.000000 25 C 2.089060 7.647817 5.229292 7.992566 0.000000 26 C 8.946695 3.031409 11.056983 1.403410 9.163913 27 C 7.966065 3.767666 9.666358 1.403456 7.754493 28 C 9.991050 4.412899 12.145603 2.424965 9.996016 29 C 9.120087 4.950963 10.888662 2.425607 8.716521 30 C 10.072169 5.213360 12.072665 2.799706 9.795343 31 C 11.306170 6.618454 13.332007 4.228498 10.879418 32 H 4.796133 4.234465 4.852520 5.688891 5.923526 33 H 3.248883 3.772379 6.102532 4.616811 3.889311 34 H 2.646589 4.486131 5.144086 5.965876 4.132300 35 H 6.302704 4.869320 5.724858 4.861526 6.450919 36 H 5.962116 5.803428 4.326550 6.374322 6.414021 37 H 6.875393 4.699027 5.950025 5.372811 7.496380 38 H 3.673156 5.579498 5.078936 5.530394 3.132635 39 H 4.561116 7.205003 3.375561 7.307941 4.113679 40 H 4.628851 8.526018 2.163879 9.961498 5.923752 41 H 5.526693 9.388177 2.146381 9.745327 5.212949 42 H 1.080777 6.913458 4.802088 8.234472 3.148975 43 H 7.577632 1.081162 9.804317 2.946047 8.441358 44 H 3.134277 8.478483 5.777505 8.573185 1.081169 45 H 9.129527 2.740617 11.320887 2.164256 9.571434 46 H 7.305580 4.027155 8.744235 2.147713 6.984466 47 H 10.875697 5.078809 13.146371 3.409895 10.940096 48 H 9.419777 5.892397 11.023353 3.410798 8.786351 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403208 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452011 1.428793 32 H 6.811000 6.132631 8.076688 7.510983 8.385686 33 H 5.720999 4.889269 6.811792 6.127508 6.989208 34 H 7.010724 6.408495 8.228719 7.720519 8.544556 35 H 6.183988 4.658793 7.121709 5.839207 6.976728 36 H 7.659747 6.338567 8.713619 7.572260 8.678381 37 H 6.511591 5.577204 7.608515 6.821570 7.746667 38 H 6.870214 5.151977 7.714889 6.226495 7.437787 39 H 8.702321 6.877812 9.572994 7.942252 9.238211 40 H 11.146307 10.185181 12.371092 11.508818 12.540438 41 H 11.132320 9.362307 12.046864 10.424758 11.728062 42 H 9.267896 8.513086 10.394505 9.725316 10.605142 43 H 2.929411 4.310479 4.261211 5.311826 5.293570 44 H 9.747143 8.184663 10.470866 9.027904 10.144019 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784549 0.000000 33 H 8.303219 3.305283 0.000000 34 H 9.906952 2.580051 1.778741 0.000000 35 H 8.216284 3.061735 4.281753 4.724170 0.000000 36 H 9.953338 2.502549 4.741061 4.523081 1.775829 37 H 9.052996 2.485091 4.904463 4.855809 1.774381 38 H 8.602005 4.033101 2.562089 3.473269 3.482402 39 H 10.377899 4.302693 4.507414 4.623820 3.485576 40 H 13.889915 4.520849 6.126349 4.664965 6.461755 41 H 12.858347 5.800981 6.571343 6.164230 5.526212 42 H 11.887157 4.723768 3.643596 2.545261 6.708985 43 H 6.627853 5.173381 4.588809 5.251779 5.931970 44 H 11.133517 6.856810 4.778917 5.183879 7.047003 45 H 4.583455 6.843947 5.938085 7.036791 6.643078 46 H 4.598775 5.559540 4.387252 5.894434 3.816344 47 H 2.672886 8.958309 7.709230 9.076284 8.137538 48 H 2.673323 8.039365 6.611533 8.245493 6.065116 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662395 2.400290 0.000000 40 H 4.973872 6.189571 6.007237 4.954067 0.000000 41 H 4.497758 6.267658 4.736812 2.502194 4.302630 42 H 6.196083 7.014366 4.497941 5.229186 4.223836 43 H 6.849704 5.676357 6.556613 8.259967 9.370429 44 H 7.089793 8.242458 3.651738 4.471453 6.714672 45 H 7.968655 6.712048 7.407863 9.222111 11.204173 46 H 5.511428 4.978065 4.227716 5.849170 9.409811 47 H 9.698673 8.516834 8.751707 10.635858 13.286642 48 H 7.819810 7.242034 6.308694 7.905747 11.833683 41 42 43 44 45 41 H 0.000000 42 H 5.994506 0.000000 43 H 10.431053 7.577744 0.000000 44 H 5.418925 4.165960 9.274578 0.000000 45 H 11.589062 9.329957 2.284362 10.237000 0.000000 46 H 8.332398 7.915497 4.775627 7.386219 4.298246 47 H 13.104337 11.234539 4.719090 11.424045 2.460389 48 H 10.350176 10.114541 6.331464 8.976993 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865643 0.0628937 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213465357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670592460 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals 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-72488.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 -0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3369 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2391 720. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000991 -0.000001498 -0.000001182 2 9 0.000000654 -0.000000940 0.000000776 3 9 -0.000000594 0.000000913 0.000002148 4 8 -0.000000461 0.000000665 0.000000462 5 7 0.000000283 -0.000000448 0.000001957 6 7 0.000000095 -0.000000193 -0.000001179 7 7 -0.000000095 0.000000169 0.000002257 8 7 0.000000319 -0.000000322 0.000003370 9 7 -0.000000631 0.000000840 -0.000002712 10 6 -0.000000065 0.000000062 0.000000478 11 6 0.000000097 -0.000000144 -0.000000530 12 6 0.000000453 -0.000000580 0.000000986 13 6 -0.000000208 0.000000279 0.000000919 14 6 -0.000000363 0.000000487 -0.000001097 15 6 0.000000347 -0.000000569 -0.000000953 16 6 0.000000234 -0.000000217 0.000001071 17 6 -0.000000630 0.000001032 0.000001254 18 6 0.000000400 -0.000000680 -0.000001507 19 6 0.000000070 -0.000000030 0.000001500 20 6 -0.000000788 0.000001260 0.000001595 21 6 0.000000606 -0.000000688 0.000002632 22 6 0.000000881 -0.000001372 -0.000001583 23 6 -0.000000436 0.000000711 0.000001777 24 6 0.000000169 -0.000000338 -0.000001794 25 6 -0.000000125 0.000000297 0.000003140 26 6 0.000000510 -0.000000820 -0.000002305 27 6 -0.000000298 0.000000456 -0.000001541 28 6 0.000000259 -0.000000451 -0.000002581 29 6 -0.000000473 0.000000698 -0.000001757 30 6 -0.000000218 0.000000271 -0.000002269 31 6 -0.000000532 0.000000558 -0.000002481 32 1 0.000000387 -0.000000580 -0.000000524 33 1 0.000000482 -0.000000682 0.000000760 34 1 0.000000762 -0.000001103 0.000000892 35 1 -0.000000650 0.000000913 -0.000001123 36 1 -0.000000531 0.000000761 -0.000000796 37 1 -0.000000257 0.000000310 -0.000001789 38 1 -0.000000456 0.000000730 0.000001077 39 1 -0.000000945 0.000001445 0.000001082 40 1 0.000000341 -0.000000449 0.000001597 41 1 -0.000001192 0.000001831 0.000001829 42 1 0.000000887 -0.000001211 0.000002554 43 1 0.000001221 -0.000001870 -0.000001828 44 1 -0.000000367 0.000000683 0.000003556 45 1 0.000000845 -0.000001364 -0.000002495 46 1 -0.000000523 0.000000719 -0.000001163 47 1 0.000000454 -0.000000814 -0.000002913 48 1 -0.000000909 0.000001276 -0.000001568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000016 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= -2.86D-11 DEPred=-1.79D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-6.88038938D-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= 2.05009170D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53432 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 -0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 -0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 -0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 -0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 -0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 0.00000 0.00000 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0.00000 2.10930 A59 2.25220 -0.00000 0.00000 -0.00000 -0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 -0.00000 -0.00000 2.08536 A62 2.12897 -0.00000 0.00000 0.00000 0.00000 2.12897 A63 2.12494 0.00000 0.00000 -0.00000 -0.00000 2.12494 A64 2.08226 0.00000 0.00000 0.00000 0.00000 2.08226 A65 2.07598 -0.00000 0.00000 0.00000 0.00000 2.07598 A66 2.00401 -0.00000 0.00000 0.00000 0.00000 2.00401 A67 2.12237 0.00000 0.00000 -0.00000 -0.00000 2.12237 A68 2.15678 0.00000 0.00000 0.00000 0.00000 2.15678 A69 2.10803 -0.00000 0.00000 -0.00000 -0.00000 2.10803 A70 2.09940 0.00000 0.00000 -0.00000 -0.00000 2.09940 A71 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 A72 2.10816 -0.00000 0.00000 -0.00000 -0.00000 2.10816 A73 2.07322 0.00000 0.00000 0.00000 0.00000 2.07322 A74 2.10180 0.00000 0.00000 -0.00000 -0.00000 2.10180 A75 2.08954 0.00000 0.00000 -0.00000 -0.00000 2.08954 A76 2.10179 -0.00000 0.00000 0.00000 0.00000 2.10179 A77 2.09184 0.00000 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0.02351 D103 0.00819 0.00000 0.00000 0.00000 0.00000 0.00819 D104 -3.12034 0.00000 0.00000 0.00000 0.00000 -3.12033 D105 3.13284 -0.00000 0.00000 -0.00000 -0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 -0.00000 -0.00000 -0.00521 D107 -0.00656 -0.00000 0.00000 -0.00000 -0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D109 -0.00430 0.00000 0.00000 -0.00000 -0.00000 -0.00430 D110 -3.13950 0.00000 0.00000 0.00000 0.00000 -3.13950 D111 3.12440 -0.00000 0.00000 -0.00000 -0.00000 3.12440 D112 -0.01080 -0.00000 0.00000 -0.00000 -0.00000 -0.01080 D113 0.00107 0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 0.00000 0.00000 0.00000 0.00000 -3.13832 D115 3.13906 -0.00000 0.00000 0.00000 0.00000 3.13906 D116 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D117 -0.00132 -0.00000 0.00000 -0.00000 -0.00000 -0.00132 D118 -3.14012 -0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 -0.00000 0.00000 -0.00000 -0.00000 3.13391 D120 -0.00488 -0.00000 0.00000 -0.00000 -0.00000 -0.00488 D121 0.00293 0.00000 0.00000 0.00000 0.00000 0.00293 D122 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D123 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D124 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-5.993761D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641747 2.626066 2 9 0 -3.561107 -1.002404 1.756598 3 9 0 -6.955653 -0.902761 -1.472368 4 8 0 -0.769954 0.268943 -1.209489 5 7 0 -2.130615 1.985610 0.760061 6 7 0 1.554261 -1.071636 0.258287 7 7 0 -1.849550 2.695013 -0.354486 8 7 0 -3.718476 3.485802 0.630257 9 7 0 8.607267 0.942459 -1.740267 10 6 0 -1.496286 -0.218685 -0.105505 11 6 0 -0.874465 -1.586279 0.302045 12 6 0 -1.374062 0.792762 1.062282 13 6 0 -2.971539 -0.418623 -0.465978 14 6 0 -0.802688 -2.538970 -0.892605 15 6 0 0.487235 -1.411445 0.912907 16 6 0 -3.933903 -0.794984 0.471496 17 6 0 -3.418636 -0.215440 -1.772592 18 6 0 2.653127 -0.967868 1.079331 19 6 0 -5.274815 -0.964052 0.165436 20 6 0 -4.753962 -0.374370 -2.131855 21 6 0 -3.251878 2.459113 1.323195 22 6 0 2.408397 -1.239987 2.402976 23 6 0 -5.662021 -0.746225 -1.150351 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830395 3.583200 -0.386469 26 6 0 5.137020 -0.648883 1.222018 27 6 0 3.977532 -0.103068 -0.828203 28 6 0 6.339014 -0.258825 0.653335 29 6 0 5.174323 0.288166 -1.408377 30 6 0 6.362760 0.213461 -0.667791 31 6 0 7.599854 0.615107 -1.259168 32 1 0 -1.534431 -2.011544 1.065256 33 1 0 -0.322352 1.061072 1.186848 34 1 0 -1.753683 0.384207 1.997443 35 1 0 -0.131602 -2.137473 -1.653279 36 1 0 -1.793623 -2.675196 -1.333732 37 1 0 -0.427015 -3.514978 -0.574558 38 1 0 -0.980844 1.219552 -1.284099 39 1 0 -2.686657 0.069162 -2.520300 40 1 0 -5.989028 -1.252764 0.927836 41 1 0 -5.091595 -0.214708 -3.150115 42 1 0 -3.676759 2.036317 2.222527 43 1 0 3.091390 -1.215992 3.240744 44 1 0 -2.896488 4.326358 -1.168949 45 1 0 5.135849 -1.027370 2.239261 46 1 0 3.050993 -0.047895 -1.389640 47 1 0 7.261730 -0.322019 1.221111 48 1 0 5.196955 0.653379 -2.430181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452122 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549457 4.266677 6.301180 0.000000 5 N 4.998511 3.459425 6.050406 2.945755 0.000000 6 N 2.562240 5.330734 8.685754 3.058348 4.814233 7 N 5.872962 4.588790 6.345544 2.789691 1.350728 8 N 7.093370 4.630055 5.844641 4.735677 2.188316 9 N 9.346143 12.809367 15.674217 9.416348 11.074381 10 C 3.816990 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110415 6.371545 2.395309 3.813933 12 C 3.594289 2.913394 6.360299 2.408376 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121674 6.393144 2.825927 4.996651 15 C 1.749683 4.155503 7.832297 2.984760 4.291444 16 C 5.232138 1.354063 3.594606 3.737409 3.326683 17 C 6.231271 3.618673 3.615665 2.750859 3.594155 18 C 2.537153 6.251127 9.942034 4.299521 5.631088 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881791 3.502222 5.730211 4.167887 1.341102 22 C 1.712962 6.009095 10.139893 5.042686 5.805710 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618532 11.076302 5.078465 6.592794 25 C 7.018095 5.114142 6.190378 3.988368 2.087227 26 C 4.704354 8.721707 12.391808 6.453446 7.744190 27 C 4.966229 8.020042 10.981301 4.777279 6.647904 28 C 6.078595 9.989119 13.478926 7.367909 8.762620 29 C 6.285156 9.380319 12.188467 5.947634 7.806764 30 C 6.760331 10.287815 13.389302 7.153469 8.792991 31 C 8.185126 11.673827 14.635989 8.377111 10.031829 32 H 2.798065 2.367220 6.087575 3.310515 4.052878 33 H 3.247188 3.882278 7.411393 2.563250 2.075267 34 H 3.287758 2.290737 6.384071 3.356400 2.058563 35 H 4.398902 4.967610 6.937212 2.528889 5.178810 36 H 4.822858 3.933494 5.459606 3.119501 5.120609 37 H 3.893301 4.644336 7.088925 3.852117 5.911001 38 H 5.147892 4.565160 6.343343 0.976575 2.467267 39 H 6.424914 4.494973 4.501902 2.330641 3.839626 40 H 6.968555 2.577659 2.611100 5.841445 5.040095 41 H 8.343928 5.199874 2.600570 4.761987 5.375711 42 H 5.775821 3.076409 5.748180 4.832376 2.128835 43 H 2.450049 6.819386 11.102009 6.076149 6.608584 44 H 7.960990 6.115248 6.626656 4.581093 3.128377 45 H 4.437414 8.710375 12.648958 6.960806 8.004223 46 H 4.891118 7.384428 10.043436 3.838291 5.967028 47 H 6.783149 10.857415 14.481922 8.412193 9.682658 48 H 7.108835 9.847558 12.289217 6.102613 8.102208 6 7 8 9 10 6 N 0.000000 7 N 5.113615 0.000000 8 N 6.979281 2.255649 0.000000 9 N 7.602348 10.692841 12.806714 0.000000 10 C 3.188370 2.945577 4.382089 10.300605 0.000000 11 C 2.483039 4.439739 5.824271 10.023412 1.556622 12 C 3.563350 2.419066 3.596581 10.368395 1.549739 13 C 4.629670 3.311498 4.123613 11.727962 1.531760 14 C 3.005466 5.364706 6.864315 10.069068 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148115 4.289143 12.852687 2.570415 17 C 5.439416 3.597749 4.422984 12.081561 2.544528 18 C 1.375640 5.978848 7.786795 6.859393 4.379810 19 C 6.830555 5.039000 4.737030 14.141382 3.860864 20 C 6.781787 4.584295 4.858233 13.431672 3.839634 21 C 6.057985 2.199269 1.323620 12.341975 3.506264 22 C 2.314645 6.420119 7.938148 7.768882 4.752060 23 C 7.359680 5.197159 4.985779 14.380968 4.327049 24 C 2.448461 6.701738 8.668226 5.391895 5.480410 25 C 6.427163 1.323615 1.353480 11.816361 4.038950 26 C 3.734121 7.904376 9.791099 4.832196 6.778505 27 C 2.826805 6.481400 8.616011 4.833160 5.522530 28 C 4.869352 8.763187 10.732003 3.509613 7.872063 29 C 4.210900 7.499226 9.667615 3.510463 6.815526 30 C 5.062683 8.584771 10.678224 2.592191 7.890977 31 C 6.457319 9.717803 11.828585 1.163398 9.206840 32 H 3.327859 4.926119 5.931281 10.929370 2.141607 33 H 2.988703 2.716212 4.209842 9.397881 2.164734 34 H 4.010815 3.298573 3.917844 11.028663 2.202753 35 H 2.762649 5.290664 7.049924 9.266142 2.817750 36 H 4.039091 5.459047 6.746867 11.019583 2.762498 37 H 3.254075 6.374640 7.829191 10.141295 3.496985 38 H 3.749034 1.948285 4.036741 9.602955 1.929583 39 H 5.196860 3.505224 4.760682 11.354462 2.707596 40 H 7.575111 5.862130 5.262886 14.999653 4.724600 41 H 7.517907 5.176183 5.465386 13.819751 4.711254 42 H 6.393839 3.227006 2.153618 12.953669 3.906306 43 H 3.358371 7.254965 8.677315 7.739139 5.765308 44 H 7.140344 2.102550 2.149265 12.004730 4.873284 45 H 4.093164 8.329433 10.067606 5.636276 7.080756 46 H 2.450290 5.710553 7.898906 5.654725 4.728205 47 H 5.836451 9.726274 11.636732 3.489862 8.858522 48 H 4.844869 7.624304 9.842450 3.491385 7.138914 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062972 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485681 17 C 3.557545 3.637756 1.395858 3.607819 4.888575 18 C 3.664766 4.395265 5.858883 4.277797 2.217103 19 C 4.446224 4.371111 2.449747 4.857957 5.827530 20 C 4.737413 4.794625 2.440110 4.672665 6.149491 21 C 4.802086 2.524083 3.400160 5.990754 5.397270 22 C 3.912928 4.498502 6.152173 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185894 6.520192 24 C 4.923491 5.515803 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005100 6.469060 6.135270 26 C 6.153293 6.670685 8.285594 6.582111 4.722028 27 C 5.198004 5.745955 6.965656 5.365469 4.114060 28 C 7.343012 7.795166 9.378955 7.654600 5.969860 29 C 6.559491 7.017130 8.230597 6.631996 5.499621 30 C 7.520443 7.949035 9.357852 7.679196 6.297676 31 C 8.893681 9.271022 10.651389 8.982499 7.708059 32 H 1.094942 2.808889 2.635783 2.155655 2.114347 33 H 2.845378 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862892 4.219210 3.069577 35 H 2.163088 4.183809 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689350 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704774 3.783054 3.728839 39 H 3.740342 3.883478 2.130571 3.605702 4.904355 40 H 5.163487 5.049769 3.426916 5.645038 6.478224 41 H 5.619857 5.707831 3.426486 5.375246 7.004546 42 H 4.966317 2.862693 3.708385 6.236793 5.562465 43 H 4.949856 5.359202 7.150852 5.830839 3.498378 44 H 6.419632 4.447750 4.797358 7.182834 6.978975 45 H 6.339484 6.861275 8.568467 6.881841 4.849365 46 H 4.542868 5.128327 6.104218 4.615556 3.705921 47 H 8.284968 8.708895 10.371855 8.626557 6.868451 48 H 7.024477 7.442781 8.469449 6.967851 6.133612 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617274 6.750253 0.000000 19 C 1.385750 2.785996 7.980444 0.000000 20 C 2.761675 1.391914 8.094993 2.428283 0.000000 21 C 3.432156 4.094501 6.831745 4.141345 4.714048 22 C 6.644803 7.241503 1.373309 8.007151 8.521347 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707785 1.467784 9.228710 9.083719 25 C 4.595904 4.086200 7.275287 5.192041 4.733798 26 C 9.103091 9.074955 2.508353 10.470053 10.447743 27 C 8.047284 7.457063 2.478026 9.345295 8.832445 28 C 10.288507 10.054787 3.777563 11.645447 11.437865 29 C 9.363062 8.615406 3.758024 10.640932 9.976633 30 C 10.408468 9.852931 4.267242 11.726635 11.228113 31 C 11.747813 11.061669 5.696008 13.049151 12.424066 32 H 2.755002 3.850922 4.315681 3.987153 4.823612 33 H 4.123103 4.469312 3.603003 5.447137 5.719567 34 H 2.910732 4.164710 4.700107 4.191947 5.160253 35 H 4.557898 3.809598 4.073064 5.580079 4.970289 36 H 3.372661 2.980547 5.339609 4.158632 3.833328 37 H 4.559700 4.612162 4.325551 5.527747 5.568758 38 H 3.982591 2.870655 4.855548 5.030653 4.182786 39 H 3.354582 1.084370 6.522734 3.870307 2.149735 40 H 2.154378 3.869789 8.648176 1.083839 3.414479 41 H 3.846172 2.167109 8.856420 3.404109 1.084593 42 H 3.338937 4.593258 7.099259 3.973364 5.092388 43 H 7.563116 8.277384 2.219312 8.917084 9.545821 44 H 5.476809 4.611394 7.992610 5.951930 5.145313 45 H 9.243344 9.483323 2.740965 10.615399 10.832424 46 H 7.267101 6.483118 2.664671 8.519196 7.846961 47 H 11.230664 11.092512 4.655797 12.597286 12.474853 48 H 9.689689 8.684220 4.627762 10.909230 10.008297 21 22 23 24 25 21 C 0.000000 22 C 6.847479 0.000000 23 C 4.711837 8.831850 0.000000 24 C 7.848503 2.536774 9.743063 0.000000 25 C 2.089060 7.647815 5.229297 7.992555 0.000000 26 C 8.946702 3.031410 11.056984 1.403410 9.163922 27 C 7.966031 3.767663 9.666355 1.403456 7.754455 28 C 9.991051 4.412899 12.145604 2.424964 9.996020 29 C 9.120052 4.950960 10.888659 2.425607 8.716482 30 C 10.072151 5.213359 12.072664 2.799705 9.795324 31 C 11.306151 6.618452 13.332007 4.228497 10.879397 32 H 4.796137 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772377 6.102532 4.616802 3.889311 34 H 2.646589 4.486131 5.144083 5.965870 4.132300 35 H 6.302707 4.869320 5.724862 4.861529 6.450922 36 H 5.962121 5.803428 4.326553 6.374324 6.414025 37 H 6.875397 4.699027 5.950027 5.372816 7.496383 38 H 3.673157 5.579498 5.078936 5.530390 3.132636 39 H 4.561118 7.205004 3.375561 7.307942 4.113680 40 H 4.628858 8.526015 2.163880 9.961495 5.923758 41 H 5.526696 9.388178 2.146381 9.745328 5.212952 42 H 1.080777 6.913454 4.802095 8.234462 3.148975 43 H 7.577628 1.081162 9.804316 2.946045 8.441354 44 H 3.134276 8.478481 5.777510 8.573175 1.081169 45 H 9.129551 2.740621 11.320889 2.164256 9.571461 46 H 7.305529 4.027152 8.744229 2.147713 6.984407 47 H 10.875710 5.078810 13.146373 3.409895 10.940111 48 H 9.419728 5.892393 11.023349 3.410798 8.786294 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810997 6.132634 8.076686 7.510986 8.385686 33 H 5.721007 4.889239 6.811796 6.127480 6.989195 34 H 7.010731 6.408474 8.228722 7.720499 8.544547 35 H 6.183980 4.658813 7.121704 5.839225 6.976734 36 H 7.659739 6.338582 8.713614 7.572276 8.678387 37 H 6.511579 5.577230 7.608509 6.821594 7.746676 38 H 6.870220 5.151957 7.714893 6.226476 7.437780 39 H 8.702324 6.877810 9.572997 7.942250 9.238212 40 H 11.146307 10.185175 12.371091 11.508812 12.540435 41 H 11.132323 9.362307 12.046867 10.424759 11.728065 42 H 9.267902 8.513054 10.394506 9.725284 10.605125 43 H 2.929414 4.310473 4.261211 5.311820 5.293566 44 H 9.747153 8.184624 10.470870 9.027863 10.144001 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303206 3.305283 0.000000 34 H 9.906942 2.580051 1.778741 0.000000 35 H 8.216291 3.061735 4.281752 4.724170 0.000000 36 H 9.953344 2.502550 4.741061 4.523081 1.775829 37 H 9.053006 2.485091 4.904462 4.855809 1.774381 38 H 8.601997 4.033102 2.562090 3.473269 3.482402 39 H 10.377900 4.302694 4.507413 4.623818 3.485580 40 H 13.889911 4.520847 6.126348 4.664962 6.461756 41 H 12.858349 5.800981 6.571342 6.164227 5.526216 42 H 11.887138 4.723772 3.643594 2.545260 6.708989 43 H 6.627849 5.173382 4.588807 5.251778 5.931970 44 H 11.133495 6.856812 4.778917 5.183879 7.047005 45 H 4.583455 6.843941 5.938107 7.036809 6.643060 46 H 4.598775 5.559546 4.387204 5.894401 3.816380 47 H 2.672886 8.958305 7.709242 9.076294 8.137527 48 H 2.673323 8.039370 6.611495 8.245464 6.065143 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120409 4.662398 2.400290 0.000000 40 H 4.973874 6.189571 6.007238 4.954067 0.000000 41 H 4.497762 6.267662 4.736812 2.502194 4.302630 42 H 6.196090 7.014371 4.497942 5.229189 4.223845 43 H 6.849705 5.676358 6.556613 8.259969 9.370426 44 H 7.089797 8.242461 3.651739 4.471454 6.714679 45 H 7.968638 6.712021 7.407878 9.222115 11.204174 46 H 5.511456 4.978109 4.227679 5.849164 9.409803 47 H 9.698663 8.516819 8.751716 10.635863 13.286643 48 H 7.819834 7.242070 6.308665 7.905743 11.833676 41 42 43 44 45 41 H 0.000000 42 H 5.994510 0.000000 43 H 10.431054 7.577739 0.000000 44 H 5.418929 4.165960 9.274574 0.000000 45 H 11.589064 9.329979 2.284373 10.237028 0.000000 46 H 8.332397 7.915450 4.775620 7.386158 4.298246 47 H 13.104341 11.234550 4.719093 11.424061 2.460390 48 H 10.350176 10.114495 6.331457 8.976932 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8215203671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672330846 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 415. Iteration 1 A*A^-1 deviation from orthogonality is 3.61D-15 for 3019 2445. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 3393 3123. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 A.U. after 3 cycles NFock= 3 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 0.000001017 -0.000001652 -0.000001148 2 9 0.000000680 -0.000000968 0.000000900 3 9 -0.000000481 0.000000921 0.000002180 4 8 -0.000000422 0.000000679 0.000000527 5 7 0.000000347 -0.000000416 0.000002024 6 7 0.000000045 -0.000000260 -0.000001186 7 7 -0.000000022 0.000000356 0.000002261 8 7 0.000000383 -0.000000333 0.000003560 9 7 -0.000000614 0.000000838 -0.000002726 10 6 0.000000009 0.000000087 0.000000345 11 6 0.000000072 -0.000000212 -0.000000527 12 6 0.000000401 -0.000000611 0.000001028 13 6 -0.000000167 0.000000276 0.000000962 14 6 -0.000000354 0.000000531 -0.000001092 15 6 0.000000429 -0.000000363 -0.000000997 16 6 0.000000074 -0.000000210 0.000000947 17 6 -0.000000686 0.000001021 0.000001172 18 6 0.000000304 -0.000000731 -0.000001630 19 6 0.000000114 -0.000000032 0.000001515 20 6 -0.000000781 0.000001264 0.000001636 21 6 0.000000402 -0.000000701 0.000002602 22 6 0.000000873 -0.000001297 -0.000001496 23 6 -0.000000526 0.000000702 0.000001739 24 6 0.000000241 -0.000000348 -0.000001762 25 6 -0.000000135 0.000000173 0.000002922 26 6 0.000000548 -0.000000761 -0.000002245 27 6 -0.000000290 0.000000408 -0.000001649 28 6 0.000000266 -0.000000418 -0.000002658 29 6 -0.000000387 0.000000698 -0.000001721 30 6 -0.000000167 0.000000284 -0.000002307 31 6 -0.000000682 0.000000513 -0.000002391 32 1 0.000000379 -0.000000597 -0.000000529 33 1 0.000000481 -0.000000677 0.000000734 34 1 0.000000793 -0.000001103 0.000000931 35 1 -0.000000650 0.000000914 -0.000001123 36 1 -0.000000535 0.000000769 -0.000000790 37 1 -0.000000265 0.000000323 -0.000001779 38 1 -0.000000474 0.000000688 0.000001091 39 1 -0.000000958 0.000001437 0.000001080 40 1 0.000000335 -0.000000446 0.000001580 41 1 -0.000001187 0.000001831 0.000001837 42 1 0.000000923 -0.000001210 0.000002537 43 1 0.000001222 -0.000001878 -0.000001800 44 1 -0.000000365 0.000000693 0.000003557 45 1 0.000000835 -0.000001327 -0.000002498 46 1 -0.000000535 0.000000698 -0.000001149 47 1 0.000000435 -0.000000797 -0.000002901 48 1 -0.000000923 0.000001245 -0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003560 RMS 0.000001209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000038 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= -1.00D-11 DEPred=-5.99D-12 R= 1.67D+00 Trust test= 1.67D+00 RLast= 7.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-2.64946182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009172D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003090 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53432 0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 -0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 0.00000 0.00000 0.00000 0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 -0.00000 -0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 -0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 -0.00000 -0.00000 2.04816 R36 2.62270 -0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 -0.00000 -0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 -0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 -0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 0.00000 0.00000 -0.00000 -0.00000 1.91770 A22 1.90206 -0.00000 0.00000 -0.00000 -0.00000 1.90205 A23 1.88277 -0.00000 0.00000 0.00000 0.00000 1.88277 A24 1.89877 -0.00000 0.00000 -0.00000 -0.00000 1.89877 A25 1.95498 -0.00000 0.00000 0.00000 0.00000 1.95498 A26 1.90694 0.00000 0.00000 -0.00000 -0.00000 1.90694 A27 2.14289 0.00000 0.00000 0.00000 0.00000 2.14289 A28 2.10572 -0.00000 0.00000 -0.00000 -0.00000 2.10572 A29 2.03453 -0.00000 0.00000 -0.00000 -0.00000 2.03453 A30 1.92218 0.00000 0.00000 0.00000 0.00000 1.92218 A31 1.92859 -0.00000 0.00000 -0.00000 -0.00000 1.92859 A32 1.92301 -0.00000 0.00000 -0.00000 -0.00000 1.92301 A33 1.89874 0.00000 0.00000 0.00000 0.00000 1.89874 A34 1.89659 0.00000 0.00000 -0.00000 -0.00000 1.89659 A35 1.89406 0.00000 0.00000 0.00000 0.00000 1.89406 A36 1.98363 0.00000 0.00000 -0.00000 -0.00000 1.98363 A37 2.12125 -0.00000 0.00000 0.00000 0.00000 2.12125 A38 2.17824 -0.00000 0.00000 -0.00000 -0.00000 2.17824 A39 2.08187 0.00000 0.00000 -0.00000 -0.00000 2.08187 A40 2.04579 -0.00000 0.00000 0.00000 0.00000 2.04579 A41 2.15549 0.00000 0.00000 0.00000 0.00000 2.15549 A42 2.13207 0.00000 0.00000 -0.00000 -0.00000 2.13207 A43 2.05719 0.00000 0.00000 0.00000 0.00000 2.05719 A44 2.09391 -0.00000 0.00000 -0.00000 -0.00000 2.09391 A45 2.00200 0.00000 0.00000 -0.00000 -0.00000 2.00200 A46 2.07422 0.00000 0.00000 -0.00000 -0.00000 2.07422 A47 2.20687 -0.00000 0.00000 0.00000 0.00000 2.20688 A48 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 A49 2.11155 0.00000 0.00000 0.00000 0.00000 2.11155 A50 2.12294 -0.00000 0.00000 -0.00000 -0.00000 2.12294 A51 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 A52 2.12252 -0.00000 0.00000 -0.00000 -0.00000 2.12252 A53 2.09406 -0.00000 0.00000 -0.00000 -0.00000 2.09406 A54 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A55 2.14120 -0.00000 0.00000 -0.00000 -0.00000 2.14120 A56 2.21490 0.00000 0.00000 0.00000 0.00000 2.21490 A57 1.92162 -0.00000 0.00000 0.00000 0.00000 1.92162 A58 2.10930 -0.00000 0.00000 -0.00000 -0.00000 2.10930 A59 2.25220 0.00000 0.00000 0.00000 0.00000 2.25220 A60 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A61 2.08536 0.00000 0.00000 0.00000 0.00000 2.08536 A62 2.12897 -0.00000 0.00000 -0.00000 -0.00000 2.12897 A63 2.12494 0.00000 0.00000 0.00000 0.00000 2.12494 A64 2.08226 -0.00000 0.00000 -0.00000 -0.00000 2.08226 A65 2.07598 -0.00000 0.00000 -0.00000 -0.00000 2.07598 A66 2.00401 -0.00000 0.00000 -0.00000 -0.00000 2.00401 A67 2.12237 0.00000 0.00000 0.00000 0.00000 2.12237 A68 2.15678 0.00000 0.00000 -0.00000 -0.00000 2.15678 A69 2.10803 -0.00000 0.00000 0.00000 0.00000 2.10803 A70 2.09940 0.00000 0.00000 0.00000 0.00000 2.09940 A71 2.07568 0.00000 0.00000 -0.00000 -0.00000 2.07568 A72 2.10816 -0.00000 0.00000 0.00000 0.00000 2.10816 A73 2.07322 -0.00000 0.00000 -0.00000 -0.00000 2.07322 A74 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A75 2.08954 0.00000 0.00000 0.00000 0.00000 2.08954 A76 2.10179 -0.00000 0.00000 -0.00000 -0.00000 2.10179 A77 2.09184 0.00000 0.00000 0.00000 0.00000 2.09184 A78 2.08928 0.00000 0.00000 0.00000 0.00000 2.08928 A79 2.10244 -0.00000 0.00000 -0.00000 -0.00000 2.10244 A80 2.09146 0.00000 0.00000 0.00000 0.00000 2.09146 A81 2.09534 0.00000 0.00000 -0.00000 -0.00000 2.09534 A82 2.09319 -0.00000 0.00000 -0.00000 -0.00000 2.09319 A83 2.09465 -0.00000 0.00000 0.00000 0.00000 2.09465 A84 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 A85 3.14115 0.00000 0.00000 0.00000 0.00000 3.14115 D1 0.00518 0.00000 0.00000 0.00000 0.00000 0.00519 D2 -3.12497 0.00000 0.00000 0.00000 0.00000 -3.12497 D3 -0.00447 -0.00000 0.00000 -0.00000 -0.00000 -0.00448 D4 3.12582 -0.00000 0.00000 0.00000 0.00000 3.12582 D5 -2.85075 0.00000 0.00000 -0.00000 -0.00000 -2.85075 D6 -0.76638 -0.00000 0.00000 -0.00000 -0.00000 -0.76638 D7 1.34438 -0.00000 0.00000 -0.00000 -0.00000 1.34438 D8 3.00523 -0.00000 0.00000 -0.00001 -0.00001 3.00522 D9 0.01371 -0.00000 0.00000 -0.00000 -0.00000 0.01371 D10 -1.01324 -0.00000 0.00000 -0.00000 -0.00000 -1.01324 D11 1.06571 -0.00000 0.00000 -0.00000 -0.00000 1.06570 D12 3.13423 -0.00000 0.00000 -0.00000 -0.00000 3.13423 D13 1.94365 -0.00000 0.00000 -0.00001 -0.00001 1.94365 D14 -2.26059 -0.00000 0.00000 -0.00001 -0.00001 -2.26060 D15 -0.19206 -0.00000 0.00000 -0.00001 -0.00001 -0.19207 D16 -0.02102 -0.00000 0.00000 -0.00000 -0.00000 -0.02102 D17 3.12847 0.00000 0.00000 0.00000 0.00000 3.12847 D18 -2.99270 -0.00000 0.00000 0.00000 0.00000 -2.99269 D19 0.15680 0.00000 0.00000 0.00001 0.00001 0.15680 D20 -0.00431 -0.00000 0.00000 -0.00000 -0.00000 -0.00431 D21 3.12541 -0.00000 0.00000 -0.00000 -0.00000 3.12541 D22 0.00075 -0.00000 0.00000 0.00000 0.00000 0.00075 D23 -3.12732 0.00000 0.00000 -0.00000 -0.00000 -3.12733 D24 -0.00236 0.00000 0.00000 0.00000 0.00000 -0.00236 D25 3.13202 -0.00000 0.00000 -0.00000 -0.00000 3.13202 D26 0.01807 0.00000 0.00000 0.00000 0.00000 0.01807 D27 -3.13184 0.00000 0.00000 0.00000 0.00000 -3.13184 D28 -0.00969 -0.00000 0.00000 -0.00000 -0.00000 -0.00969 D29 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-0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00316 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96454 -0.00000 0.00000 -0.00004 -0.00004 -2.96458 D90 0.17931 -0.00000 0.00000 -0.00004 -0.00004 0.17927 D91 0.19232 -0.00000 0.00000 -0.00004 -0.00004 0.19228 D92 -2.94701 -0.00000 0.00000 -0.00004 -0.00004 -2.94705 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02350 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 -0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.226804D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758229 -1.641741 2.626064 2 9 0 -3.561112 -1.002413 1.756592 3 9 0 -6.955646 -0.902761 -1.472386 4 8 0 -0.769952 0.268961 -1.209477 5 7 0 -2.130626 1.985609 0.760082 6 7 0 1.554264 -1.071635 0.258285 7 7 0 -1.849560 2.695022 -0.354459 8 7 0 -3.718498 3.485790 0.630280 9 7 0 8.607275 0.942427 -1.740281 10 6 0 -1.496286 -0.218677 -0.105500 11 6 0 -0.874463 -1.586273 0.302041 12 6 0 -1.374068 0.792761 1.062295 13 6 0 -2.971537 -0.418617 -0.465979 14 6 0 -0.802683 -2.538956 -0.892615 15 6 0 0.487237 -1.411441 0.912904 16 6 0 -3.933904 -0.794987 0.471490 17 6 0 -3.418630 -0.215428 -1.772594 18 6 0 2.653129 -0.967865 1.079329 19 6 0 -5.274815 -0.964057 0.165423 20 6 0 -4.753954 -0.374360 -2.131862 21 6 0 -3.251895 2.459098 1.323213 22 6 0 2.408397 -1.239978 2.402975 23 6 0 -5.662017 -0.746223 -1.150364 24 6 0 3.939746 -0.572674 0.493813 25 6 0 -2.830413 3.583201 -0.386442 26 6 0 5.137016 -0.648835 1.222032 27 6 0 3.977544 -0.103125 -0.828225 28 6 0 6.339012 -0.258785 0.653346 29 6 0 5.174336 0.288102 -1.408402 30 6 0 6.362766 0.213445 -0.667800 31 6 0 7.599861 0.615082 -1.259180 32 1 0 -1.534429 -2.011544 1.065249 33 1 0 -0.322359 1.061075 1.186864 34 1 0 -1.753688 0.384198 1.997453 35 1 0 -0.131599 -2.137453 -1.653286 36 1 0 -1.793618 -2.675181 -1.333742 37 1 0 -0.427008 -3.514965 -0.574574 38 1 0 -0.980847 1.219569 -1.284082 39 1 0 -2.686650 0.069180 -2.520298 40 1 0 -5.989029 -1.252775 0.927819 41 1 0 -5.091584 -0.214692 -3.150122 42 1 0 -3.676777 2.036293 2.222540 43 1 0 3.091389 -1.215985 3.240745 44 1 0 -2.896508 4.326364 -1.168917 45 1 0 5.135840 -1.027275 2.239293 46 1 0 3.051011 -0.047987 -1.389675 47 1 0 7.261721 -0.321941 1.221136 48 1 0 5.196975 0.653272 -2.430221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452126 0.000000 3 F 8.766256 4.686053 0.000000 4 O 4.549450 4.266677 6.301180 0.000000 5 N 4.998503 3.459421 6.050406 2.945756 0.000000 6 N 2.562240 5.330740 8.685753 3.058349 4.814244 7 N 5.872954 4.588787 6.345543 2.789693 1.350728 8 N 7.093363 4.630044 5.844631 4.735675 2.188317 9 N 9.346145 12.809378 15.674215 9.416352 11.074410 10 C 3.816986 2.888794 5.669300 1.408587 2.451631 11 C 2.840746 3.110417 6.371544 2.395308 3.813933 12 C 3.594282 2.913393 6.360301 2.408376 1.444506 13 C 4.996790 2.372391 4.137678 2.423330 2.826775 14 C 3.952536 4.121673 6.393139 2.825928 4.996651 15 C 1.749683 4.155508 7.832297 2.984757 4.291445 16 C 5.232141 1.354063 3.594606 3.737409 3.326681 17 C 6.231269 3.618674 3.615665 2.750860 3.594157 18 C 2.537153 6.251133 9.942034 4.299518 5.631095 19 C 6.550696 2.338817 2.347631 4.868724 4.352019 20 C 7.391094 4.115507 2.358297 4.139678 4.562307 21 C 5.881785 3.502212 5.730204 4.167885 1.341102 22 C 1.712961 6.009100 10.139893 5.042678 5.805707 23 C 7.502193 3.595806 1.342267 4.996638 4.856277 24 C 3.976362 7.618540 11.076302 5.078464 6.592808 25 C 7.018088 5.114134 6.190370 3.988368 2.087228 26 C 4.704354 8.721709 12.391806 6.453438 7.744179 27 C 4.966231 8.020058 10.981303 4.777292 6.647952 28 C 6.078596 9.989123 13.478923 7.367903 8.762617 29 C 6.285159 9.380334 12.188467 5.947647 7.806812 30 C 6.760332 10.287825 13.389301 7.153472 8.793015 31 C 8.185127 11.673838 14.635987 8.377114 10.031856 32 H 2.798066 2.367223 6.087577 3.310515 4.052877 33 H 3.247180 3.882279 7.411394 2.563247 2.075267 34 H 3.287751 2.290739 6.384075 3.356400 2.058564 35 H 4.398904 4.967609 6.937205 2.528890 5.178811 36 H 4.822861 3.933491 5.459599 3.119504 5.120608 37 H 3.893307 4.644337 7.088920 3.852117 5.911001 38 H 5.147885 4.565159 6.343341 0.976575 2.467269 39 H 6.424911 4.494973 4.501902 2.330642 3.839629 40 H 6.968559 2.577660 2.611099 5.841445 5.040094 41 H 8.343926 5.199874 2.600570 4.761988 5.375713 42 H 5.775815 3.076397 5.748173 4.832374 2.128835 43 H 2.450048 6.819390 11.102010 6.076141 6.608579 44 H 7.960983 6.115240 6.626647 4.581092 3.128377 45 H 4.437414 8.710372 12.648956 6.960791 8.004190 46 H 4.891121 7.384450 10.043439 3.838318 5.967104 47 H 6.783149 10.857415 14.481918 8.412183 9.682641 48 H 7.108838 9.847578 12.289219 6.102633 8.102277 6 7 8 9 10 6 N 0.000000 7 N 5.113627 0.000000 8 N 6.979292 2.255649 0.000000 9 N 7.602346 10.692871 12.806753 0.000000 10 C 3.188374 2.945577 4.382085 10.300612 0.000000 11 C 2.483039 4.439740 5.824268 10.023410 1.556622 12 C 3.563360 2.419066 3.596580 10.368415 1.549739 13 C 4.629672 3.311497 4.123606 11.727965 1.531760 14 C 3.005462 5.364708 6.864309 10.069055 2.546435 15 C 1.297128 4.891816 6.461497 8.860875 2.528674 16 C 5.499271 4.148113 4.289133 12.852693 2.570415 17 C 5.439415 3.597751 4.422978 12.081559 2.544528 18 C 1.375641 5.978854 7.786803 6.859393 4.379811 19 C 6.830557 5.038998 4.737019 14.141386 3.860864 20 C 6.781785 4.584296 4.858225 13.431668 3.839634 21 C 6.057996 2.199269 1.323619 12.342010 3.506261 22 C 2.314644 6.420114 7.938146 7.768884 4.752057 23 C 7.359680 5.197159 4.985769 14.380967 4.327050 24 C 2.448461 6.701751 8.668243 5.391895 5.480413 25 C 6.427174 1.323615 1.353480 11.816399 4.038948 26 C 3.734124 7.904363 9.791089 4.832195 6.778501 27 C 2.826801 6.481452 8.616067 4.833159 5.522545 28 C 4.869354 8.763182 10.732002 3.509612 7.872061 29 C 4.210897 7.499279 9.667675 3.510463 6.815540 30 C 5.062682 8.584795 10.678255 2.592190 7.890983 31 C 6.457318 9.717831 11.828621 1.163398 9.206846 32 H 3.327859 4.926119 5.931276 10.929369 2.141607 33 H 2.988716 2.716211 4.209844 9.397905 2.164734 34 H 4.010823 3.298573 3.917844 11.028682 2.202754 35 H 2.762644 5.290667 7.049920 9.266129 2.817749 36 H 4.039087 5.459048 6.746859 11.019571 2.762498 37 H 3.254068 6.374641 7.829186 10.141277 3.496985 38 H 3.749039 1.948288 4.036741 9.602968 1.929582 39 H 5.196858 3.505228 4.760680 11.354458 2.707596 40 H 7.575115 5.862128 5.262874 14.999659 4.724600 41 H 7.517904 5.176185 5.465380 13.819744 4.711254 42 H 6.393848 3.227006 2.153619 12.953703 3.906302 43 H 3.358371 7.254959 8.677313 7.739144 5.765304 44 H 7.140354 2.102550 2.149266 12.004770 4.873282 45 H 4.093171 8.329397 10.067570 5.636275 7.080747 46 H 2.450281 5.710637 7.898990 5.654725 4.728229 47 H 5.836454 9.726254 11.636715 3.489861 8.858516 48 H 4.844864 7.624382 9.842535 3.491385 7.138933 11 12 13 14 15 11 C 0.000000 12 C 2.547037 0.000000 13 C 2.520118 2.520906 0.000000 14 C 1.529693 3.904932 3.062970 0.000000 15 C 1.502646 2.888820 3.853588 2.488993 0.000000 16 C 3.164653 3.069651 1.395225 3.834939 4.485683 17 C 3.557543 3.637757 1.395858 3.607814 4.888573 18 C 3.664766 4.395271 5.858884 4.277795 2.217103 19 C 4.446225 4.371112 2.449747 4.857953 5.827531 20 C 4.737412 4.794627 2.440110 4.672660 6.149490 21 C 4.802083 2.524082 3.400155 5.990749 5.397271 22 C 3.912928 4.498499 6.152172 4.781139 2.437327 23 C 5.073050 5.064666 2.795423 5.185889 6.520192 24 C 4.923491 5.515814 6.979310 5.317808 3.577567 25 C 5.569848 3.465015 4.005095 6.469057 6.135271 26 C 6.153296 6.670677 8.285591 6.582121 4.722031 27 C 5.198000 5.745992 6.965665 5.365445 4.114057 28 C 7.343014 7.795164 9.378953 7.654605 5.969862 29 C 6.559487 7.017166 8.230606 6.631972 5.499619 30 C 7.520442 7.949052 9.357855 7.679187 6.297675 31 C 8.893680 9.271042 10.651392 8.982487 7.708058 32 H 1.094942 2.808889 2.635784 2.155655 2.114348 33 H 2.845379 1.092520 3.455361 4.185113 2.616072 34 H 2.744124 1.088832 2.862895 4.219210 3.069579 35 H 2.163088 4.183810 3.525527 1.090954 2.737770 36 H 2.169414 4.235994 2.689347 1.093208 3.441912 37 H 2.165300 4.704548 4.009214 1.093104 2.733725 38 H 3.224881 2.417080 2.704773 3.783054 3.728838 39 H 3.740340 3.883480 2.130571 3.605698 4.904352 40 H 5.163488 5.049770 3.426916 5.645035 6.478227 41 H 5.619856 5.707833 3.426486 5.375241 7.004544 42 H 4.966312 2.862692 3.708379 6.236786 5.562465 43 H 4.949855 5.359198 7.150851 5.830841 3.498378 44 H 6.419631 4.447749 4.797353 7.182831 6.978976 45 H 6.339492 6.861250 8.568461 6.881866 4.849371 46 H 4.542860 5.128386 6.104234 4.615512 3.705916 47 H 8.284972 8.708883 10.371850 8.626570 6.868453 48 H 7.024470 7.442831 8.469462 6.967815 6.133609 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617278 6.750251 0.000000 19 C 1.385750 2.785996 7.980447 0.000000 20 C 2.761675 1.391914 8.094991 2.428283 0.000000 21 C 3.432148 4.094498 6.831754 4.141337 4.714043 22 C 6.644805 7.241500 1.373309 8.007153 8.521345 23 C 2.370476 2.387822 8.611754 1.388766 1.387875 24 C 7.876820 7.707783 1.467784 9.228713 9.083717 25 C 4.595896 4.086196 7.275295 5.192033 4.733792 26 C 9.103091 9.074950 2.508354 10.470053 10.447739 27 C 8.047294 7.457066 2.478027 9.345303 8.832446 28 C 10.288507 10.054782 3.777564 11.645447 11.437860 29 C 9.363072 8.615408 3.758024 10.640939 9.976633 30 C 10.408474 9.852929 4.267242 11.726638 11.228110 31 C 11.747819 11.061668 5.696008 13.049155 12.424062 32 H 2.755004 3.850922 4.315681 3.987155 4.823613 33 H 4.123104 4.469312 3.603011 5.447138 5.719567 34 H 2.910736 4.164713 4.700113 4.191951 5.160257 35 H 4.557896 3.809592 4.073062 5.580074 4.970282 36 H 3.372657 2.980543 5.339607 4.158626 3.833322 37 H 4.559699 4.612158 4.325548 5.527744 5.568753 38 H 3.982589 2.870653 4.855549 5.030651 4.182784 39 H 3.354582 1.084370 6.522731 3.870307 2.149735 40 H 2.154378 3.869789 8.648181 1.083839 3.414479 41 H 3.846172 2.167109 8.856416 3.404109 1.084593 42 H 3.338927 4.593254 7.099267 3.973355 5.092384 43 H 7.563118 8.277380 2.219313 8.917086 9.545818 44 H 5.476802 4.611390 7.992617 5.951921 5.145306 45 H 9.243341 9.483316 2.740967 10.615397 10.832420 46 H 7.267117 6.483126 2.664670 8.519207 7.846964 47 H 11.230662 11.092505 4.655797 12.597284 12.474847 48 H 9.689703 8.684225 4.627762 10.909239 10.008299 21 22 23 24 25 21 C 0.000000 22 C 6.847478 0.000000 23 C 4.711831 8.831850 0.000000 24 C 7.848519 2.536775 9.743063 0.000000 25 C 2.089060 7.647812 5.229289 7.992571 0.000000 26 C 8.946693 3.031409 11.056982 1.403410 9.163910 27 C 7.966082 3.767667 9.666358 1.403456 7.754511 28 C 9.991051 4.412899 12.145602 2.424965 9.996017 29 C 9.120105 4.950964 10.888662 2.425607 8.716541 30 C 10.072179 5.213361 12.072664 2.799706 9.795354 31 C 11.306182 6.618454 13.332006 4.228497 10.879431 32 H 4.796132 4.234465 4.852521 5.688891 5.923526 33 H 3.248883 3.772373 6.102533 4.616816 3.889312 34 H 2.646589 4.486128 5.144087 5.965881 4.132300 35 H 6.302704 4.869321 5.724855 4.861524 6.450920 36 H 5.962114 5.803429 4.326547 6.374320 6.414020 37 H 6.875392 4.699030 5.950023 5.372809 7.496380 38 H 3.673157 5.579492 5.078934 5.530396 3.132636 39 H 4.561116 7.204999 3.375561 7.307938 4.113678 40 H 4.628849 8.526020 2.163879 9.961500 5.923749 41 H 5.526693 9.388174 2.146381 9.745324 5.212947 42 H 1.080777 6.913454 4.802088 8.234477 3.148975 43 H 7.577626 1.081162 9.804316 2.946047 8.441351 44 H 3.134277 8.478478 5.777502 8.573191 1.081169 45 H 9.129518 2.740617 11.320886 2.164256 9.571424 46 H 7.305605 4.027156 8.744236 2.147713 6.984494 47 H 10.875694 5.078808 13.146369 3.409895 10.940092 48 H 9.419803 5.892398 11.023354 3.410798 8.786381 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792098 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717892 2.451763 2.452010 1.428792 32 H 6.811001 6.132631 8.076688 7.510982 8.385685 33 H 5.720997 4.889286 6.811794 6.127524 6.989217 34 H 7.010723 6.408507 8.228721 7.720532 8.544563 35 H 6.183991 4.658784 7.121709 5.839198 6.976724 36 H 7.659749 6.338560 8.713619 7.572253 8.678378 37 H 6.511595 5.577193 7.608517 6.821558 7.746662 38 H 6.870211 5.151986 7.714887 6.226505 7.437791 39 H 8.702318 6.877811 9.572990 7.942251 9.238208 40 H 11.146308 10.185184 12.371093 11.508821 12.540440 41 H 11.132317 9.362304 12.046860 10.424755 11.728059 42 H 9.267895 8.513102 10.394507 9.725334 10.605152 43 H 2.929411 4.310481 4.261211 5.311828 5.293571 44 H 9.747141 8.184682 10.470866 9.027925 10.144031 45 H 1.085374 3.406666 2.133876 3.877806 3.390564 46 H 3.396094 1.084771 3.876766 2.149841 3.399584 47 H 2.149705 3.877316 1.085250 3.412301 2.159360 48 H 3.877891 2.150706 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784548 0.000000 33 H 8.303229 3.305283 0.000000 34 H 9.906960 2.580051 1.778741 0.000000 35 H 8.216279 3.061735 4.281754 4.724171 0.000000 36 H 9.953333 2.502549 4.741062 4.523080 1.775829 37 H 9.052989 2.485091 4.904464 4.855809 1.774381 38 H 8.602010 4.033101 2.562089 3.473270 3.482402 39 H 10.377896 4.302694 4.507413 4.623822 3.485574 40 H 13.889917 4.520850 6.126349 4.664967 6.461753 41 H 12.858343 5.800982 6.571342 6.164231 5.526208 42 H 11.887168 4.723765 3.643596 2.545260 6.708984 43 H 6.627854 5.173382 4.588802 5.251774 5.931972 44 H 11.133531 6.856810 4.778918 5.183879 7.047003 45 H 4.583454 6.843950 5.938076 7.036785 6.643085 46 H 4.598774 5.559538 4.387277 5.894451 3.816328 47 H 2.672886 8.958310 7.709227 9.076283 8.137541 48 H 2.673323 8.039363 6.611555 8.245509 6.065103 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978962 4.819331 0.000000 39 H 3.120406 4.662394 2.400289 0.000000 40 H 4.973869 6.189569 6.007236 4.954067 0.000000 41 H 4.497757 6.267656 4.736810 2.502193 4.302630 42 H 6.196080 7.014364 4.497941 5.229187 4.223835 43 H 6.849706 5.676362 6.556606 8.259963 9.370430 44 H 7.089793 8.242458 3.651739 4.471452 6.714669 45 H 7.968661 6.712059 7.407856 9.222107 11.204174 46 H 5.511416 4.978046 4.227733 5.849170 9.409815 47 H 9.698676 8.516839 8.751702 10.635854 13.286643 48 H 7.819799 7.242017 6.308709 7.905746 11.833687 41 42 43 44 45 41 H 0.000000 42 H 5.994507 0.000000 43 H 10.431050 7.577738 0.000000 44 H 5.418923 4.165960 9.274570 0.000000 45 H 11.589059 9.329948 2.284359 10.236989 0.000000 46 H 8.332396 7.915520 4.775629 7.386248 4.298247 47 H 13.104333 11.234536 4.719090 11.424040 2.460388 48 H 10.350173 10.114564 6.331467 8.977024 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306579 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865644 0.0628936 0.0602391 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8213485765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7670612784 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.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 3.33D-15 for 89. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1352 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 89. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2063 125. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000000922 -0.000001274 -0.000001248 2 9 0.000000640 -0.000000932 0.000000723 3 9 -0.000000668 0.000000906 0.000002131 4 8 -0.000000480 0.000000686 0.000000369 5 7 0.000000290 -0.000000393 0.000001841 6 7 0.000000140 -0.000000082 -0.000001121 7 7 -0.000000154 0.000000025 0.000002171 8 7 0.000000158 -0.000000304 0.000003177 9 7 -0.000000610 0.000000854 -0.000002719 10 6 -0.000000065 0.000000035 0.000000639 11 6 0.000000157 -0.000000155 -0.000000546 12 6 0.000000469 -0.000000554 0.000000959 13 6 -0.000000165 0.000000310 0.000000858 14 6 -0.000000389 0.000000454 -0.000001087 15 6 0.000000196 -0.000000766 -0.000000895 16 6 0.000000296 -0.000000238 0.000001232 17 6 -0.000000654 0.000001053 0.000001220 18 6 0.000000558 -0.000000547 -0.000001384 19 6 -0.000000029 -0.000000028 0.000001443 20 6 -0.000000848 0.000001233 0.000001609 21 6 0.000000749 -0.000000712 0.000002712 22 6 0.000000965 -0.000001553 -0.000001689 23 6 -0.000000299 0.000000736 0.000001766 24 6 0.000000125 -0.000000352 -0.000001827 25 6 0.000000024 0.000000332 0.000003387 26 6 0.000000381 -0.000000797 -0.000002312 27 6 -0.000000338 0.000000378 -0.000001441 28 6 0.000000241 -0.000000521 -0.000002423 29 6 -0.000000621 0.000000703 -0.000001798 30 6 -0.000000235 0.000000279 -0.000002278 31 6 -0.000000350 0.000000608 -0.000002583 32 1 0.000000390 -0.000000576 -0.000000517 33 1 0.000000459 -0.000000670 0.000000757 34 1 0.000000746 -0.000001131 0.000000876 35 1 -0.000000641 0.000000924 -0.000001133 36 1 -0.000000536 0.000000751 -0.000000807 37 1 -0.000000255 0.000000307 -0.000001798 38 1 -0.000000427 0.000000765 0.000001082 39 1 -0.000000931 0.000001439 0.000001094 40 1 0.000000360 -0.000000451 0.000001616 41 1 -0.000001189 0.000001828 0.000001843 42 1 0.000000822 -0.000001207 0.000002609 43 1 0.000001233 -0.000001888 -0.000001881 44 1 -0.000000379 0.000000672 0.000003552 45 1 0.000000843 -0.000001378 -0.000002506 46 1 -0.000000501 0.000000746 -0.000001164 47 1 0.000000497 -0.000000820 -0.000002910 48 1 -0.000000898 0.000001301 -0.000001597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003552 RMS 0.000001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000046 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= 0.00D+00 DEPred=-1.23D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-4.07188168D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009169D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 -0.00000 0.00000 -0.00000 -0.00000 3.30642 R2 3.23703 0.00000 0.00000 0.00000 0.00000 3.23703 R3 2.55881 -0.00000 0.00000 -0.00000 -0.00000 2.55881 R4 2.53652 0.00000 0.00000 0.00000 0.00000 2.53652 R5 2.66184 0.00000 0.00000 0.00000 0.00000 2.66185 R6 1.84546 0.00000 0.00000 0.00000 0.00000 1.84546 R7 2.55251 -0.00000 0.00000 -0.00000 -0.00000 2.55251 R8 2.72972 -0.00000 0.00000 0.00000 0.00000 2.72972 R9 2.53432 -0.00000 0.00000 -0.00000 -0.00000 2.53431 R10 2.45122 0.00000 0.00000 0.00000 0.00000 2.45122 R11 2.59958 0.00000 0.00000 -0.00000 -0.00000 2.59958 R12 2.50127 -0.00000 0.00000 0.00000 0.00000 2.50127 R13 2.50128 0.00000 0.00000 0.00000 0.00000 2.50128 R14 2.55771 -0.00000 0.00000 -0.00000 -0.00000 2.55771 R15 2.19850 0.00000 0.00000 -0.00000 -0.00000 2.19850 R16 2.94159 -0.00000 0.00000 -0.00000 -0.00000 2.94159 R17 2.92858 -0.00000 0.00000 -0.00000 -0.00000 2.92858 R18 2.89461 -0.00000 0.00000 0.00000 0.00000 2.89461 R19 2.89070 0.00000 0.00000 0.00000 0.00000 2.89070 R20 2.83959 -0.00000 0.00000 -0.00000 -0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 -0.00000 0.00000 -0.00000 -0.00000 2.06456 R23 2.05759 -0.00000 0.00000 0.00000 0.00000 2.05759 R24 2.63659 -0.00000 0.00000 0.00000 0.00000 2.63659 R25 2.63779 -0.00000 0.00000 -0.00000 -0.00000 2.63779 R26 2.06160 0.00000 0.00000 0.00000 0.00000 2.06160 R27 2.06586 0.00000 0.00000 0.00000 0.00000 2.06586 R28 2.06567 0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 0.00000 0.00000 0.00000 0.00000 2.61869 R30 2.63034 0.00000 0.00000 0.00000 0.00000 2.63034 R31 2.04916 0.00000 0.00000 -0.00000 -0.00000 2.04916 R32 2.59518 -0.00000 0.00000 -0.00000 -0.00000 2.59518 R33 2.77371 -0.00000 0.00000 -0.00000 -0.00000 2.77371 R34 2.62439 0.00000 0.00000 -0.00000 -0.00000 2.62439 R35 2.04816 0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 -0.00000 0.00000 -0.00000 -0.00000 2.62270 R37 2.04958 -0.00000 0.00000 -0.00000 -0.00000 2.04958 R38 2.04237 0.00000 0.00000 0.00000 0.00000 2.04237 R39 2.04310 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R40 2.65206 -0.00000 0.00000 -0.00000 -0.00000 2.65206 R41 2.65215 -0.00000 0.00000 -0.00000 -0.00000 2.65215 R42 2.04311 -0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 0.00000 0.00000 0.00000 0.00000 2.61871 R44 2.05106 0.00000 0.00000 0.00000 0.00000 2.05106 R45 2.61983 0.00000 0.00000 0.00000 0.00000 2.61983 R46 2.04992 -0.00000 0.00000 0.00000 0.00000 2.04992 R47 2.65168 0.00000 0.00000 0.00000 0.00000 2.65168 R48 2.05082 0.00000 0.00000 0.00000 0.00000 2.05082 R49 2.64995 0.00000 0.00000 0.00000 0.00000 2.64995 R50 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R51 2.70003 0.00000 0.00000 0.00000 0.00000 2.70003 A1 1.56161 0.00000 0.00000 0.00000 0.00000 1.56161 A2 1.86033 0.00000 0.00000 0.00000 0.00000 1.86033 A3 2.09134 -0.00000 0.00000 -0.00000 -0.00000 2.09134 A4 1.91243 0.00000 0.00000 0.00000 0.00000 1.91243 A5 2.26737 0.00000 0.00000 0.00000 0.00000 2.26738 A6 1.95590 0.00000 0.00000 -0.00000 -0.00000 1.95590 A7 1.79073 -0.00000 0.00000 -0.00000 -0.00000 1.79073 A8 1.79033 -0.00000 0.00000 -0.00000 -0.00000 1.79033 A9 1.87901 -0.00000 0.00000 0.00000 0.00000 1.87901 A10 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A11 1.93624 0.00000 0.00000 -0.00000 -0.00000 1.93624 A12 1.92262 0.00000 0.00000 -0.00000 -0.00000 1.92262 A13 1.90887 -0.00000 0.00000 0.00000 0.00000 1.90887 A14 1.91610 -0.00000 0.00000 -0.00000 -0.00000 1.91610 A15 1.94061 -0.00000 0.00000 0.00000 0.00000 1.94061 A16 1.94573 0.00000 0.00000 0.00000 0.00000 1.94573 A17 1.85766 0.00000 0.00000 -0.00000 -0.00000 1.85766 A18 1.92562 0.00000 0.00000 0.00000 0.00000 1.92562 A19 1.90790 0.00000 0.00000 -0.00000 -0.00000 1.90790 A20 1.88392 -0.00000 0.00000 -0.00000 -0.00000 1.88392 A21 1.91770 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.729137D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561106 -1.002404 1.756599 3 9 0 -6.955654 -0.902762 -1.472364 4 8 0 -0.769955 0.268940 -1.209491 5 7 0 -2.130614 1.985610 0.760057 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695011 -0.354491 8 7 0 -3.718472 3.485805 0.630253 9 7 0 8.607265 0.942465 -1.740264 10 6 0 -1.496286 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302045 12 6 0 -1.374061 0.792762 1.062280 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892603 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794985 0.471498 17 6 0 -3.418637 -0.215442 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274816 -0.964052 0.165438 20 6 0 -4.753963 -0.374372 -2.131853 21 6 0 -3.251875 2.459116 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583201 -0.386474 26 6 0 5.137020 -0.648891 1.222016 27 6 0 3.977530 -0.103059 -0.828199 28 6 0 6.339015 -0.258831 0.653333 29 6 0 5.174321 0.288177 -1.408372 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615112 -1.259166 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322351 1.061072 1.186846 34 1 0 -1.753683 0.384208 1.997441 35 1 0 -0.131603 -2.137476 -1.653278 36 1 0 -1.793623 -2.675198 -1.333730 37 1 0 -0.427015 -3.514980 -0.574556 38 1 0 -0.980844 1.219549 -1.284102 39 1 0 -2.686659 0.069159 -2.520301 40 1 0 -5.989027 -1.252763 0.927839 41 1 0 -5.091597 -0.214710 -3.150113 42 1 0 -3.676756 2.036322 2.222525 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896484 4.326358 -1.168955 45 1 0 5.135851 -1.027386 2.239256 46 1 0 3.050991 -0.047879 -1.389634 47 1 0 7.261731 -0.322032 1.221107 48 1 0 5.196952 0.653398 -2.430174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872963 4.588792 6.345544 2.789690 1.350727 8 N 7.093371 4.630059 5.844644 4.735677 2.188316 9 N 9.346143 12.809365 15.674218 9.416348 11.074376 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594290 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231271 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251125 9.942035 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881793 3.502226 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076303 5.078465 6.592792 25 C 7.018096 5.114145 6.190380 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453448 7.744192 27 C 4.966228 8.020040 10.981302 4.777277 6.647896 28 C 6.078595 9.989119 13.478927 7.367910 8.762620 29 C 6.285156 9.380316 12.188467 5.947633 7.806756 30 C 6.760330 10.287813 13.389303 7.153469 8.792988 31 C 8.185126 11.673826 14.635989 8.377111 10.031825 32 H 2.798064 2.367219 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563251 2.075267 34 H 3.287760 2.290737 6.384069 3.356400 2.058563 35 H 4.398901 4.967610 6.937213 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119500 5.120610 37 H 3.893300 4.644335 7.088926 3.852117 5.911001 38 H 5.147893 4.565161 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761987 5.375710 42 H 5.775822 3.076413 5.748181 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960991 6.115251 6.626659 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960809 8.004229 46 H 4.891118 7.384425 10.043436 3.838287 5.967016 47 H 6.783149 10.857415 14.481923 8.412196 9.682661 48 H 7.108835 9.847554 12.289218 6.102610 8.102196 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692836 12.806707 0.000000 10 C 3.188370 2.945576 4.382090 10.300604 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549738 13 C 4.629670 3.311498 4.123615 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069069 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148116 4.289146 12.852686 2.570415 17 C 5.439416 3.597748 4.422985 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379810 19 C 6.830554 5.039001 4.737034 14.141382 3.860864 20 C 6.781787 4.584295 4.858234 13.431673 3.839634 21 C 6.057983 2.199269 1.323620 12.341969 3.506265 22 C 2.314645 6.420120 7.938148 7.768881 4.752061 23 C 7.359680 5.197159 4.985782 14.380968 4.327049 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427161 1.323615 1.353479 11.816354 4.038951 26 C 3.734120 7.904378 9.791100 4.832196 6.778506 27 C 2.826806 6.481391 8.616001 4.833160 5.522528 28 C 4.869352 8.763188 10.732003 3.509613 7.872063 29 C 4.210901 7.499217 9.667605 3.510463 6.815524 30 C 5.062683 8.584767 10.678219 2.592191 7.890976 31 C 6.457319 9.717798 11.828578 1.163398 9.206839 32 H 3.327859 4.926119 5.931282 10.929370 2.141607 33 H 2.988701 2.716212 4.209842 9.397877 2.164735 34 H 4.010814 3.298573 3.917844 11.028660 2.202753 35 H 2.762650 5.290664 7.049925 9.266144 2.817750 36 H 4.039091 5.459047 6.746869 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141298 3.496985 38 H 3.749033 1.948284 4.036741 9.602952 1.929583 39 H 5.196861 3.505223 4.760683 11.354464 2.707596 40 H 7.575110 5.862131 5.262890 14.999652 4.724600 41 H 7.517908 5.176183 5.465387 13.819753 4.711254 42 H 6.393838 3.227006 2.153618 12.953663 3.906307 43 H 3.358371 7.254967 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004723 4.873284 45 H 4.093163 8.329439 10.067612 5.636276 7.080758 46 H 2.450291 5.710538 7.898892 5.654725 4.728201 47 H 5.836450 9.726277 11.636735 3.489862 8.858524 48 H 4.844870 7.624291 9.842435 3.491385 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371110 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400162 5.990756 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135270 26 C 6.153292 6.670687 8.285595 6.582109 4.722028 27 C 5.198005 5.745949 6.965654 5.365474 4.114060 28 C 7.343011 7.795167 9.378955 7.654599 5.969860 29 C 6.559492 7.017124 8.230596 6.632000 5.499621 30 C 7.520444 7.949032 9.357851 7.679198 6.297676 31 C 8.893682 9.271019 10.651389 8.982500 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883477 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619858 5.707830 3.426486 5.375248 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419633 4.447750 4.797360 7.182834 6.978975 45 H 6.339483 6.861280 8.568468 6.881837 4.849364 46 H 4.542869 5.128318 6.104216 4.615563 3.705922 47 H 8.284968 8.708898 10.371856 8.626555 6.868450 48 H 7.024477 7.442773 8.469447 6.967857 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432159 4.094502 6.831744 4.141348 4.714049 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707786 1.467783 9.228709 9.083720 25 C 4.595907 4.086202 7.275286 5.192044 4.733799 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047282 7.457063 2.478026 9.345294 8.832446 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408467 9.852932 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696007 13.049151 12.424067 32 H 2.755001 3.850922 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719567 34 H 2.910731 4.164709 4.700107 4.191946 5.160251 35 H 4.557899 3.809599 4.073064 5.580080 4.970291 36 H 3.372662 2.980548 5.339609 4.158633 3.833330 37 H 4.559700 4.612163 4.325551 5.527748 5.568759 38 H 3.982592 2.870655 4.855548 5.030654 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338940 4.593259 7.099258 3.973367 5.092389 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476812 4.611396 7.992609 5.951933 5.145315 45 H 9.243344 9.483324 2.740965 10.615399 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689686 8.684220 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848500 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229299 7.992553 0.000000 26 C 8.946704 3.031410 11.056985 1.403410 9.163924 27 C 7.966022 3.767663 9.666355 1.403456 7.754445 28 C 9.991051 4.412899 12.145605 2.424964 9.996020 29 C 9.120043 4.950960 10.888659 2.425607 8.716472 30 C 10.072147 5.213358 12.072665 2.799705 9.795319 31 C 11.306145 6.618451 13.332007 4.228497 10.879391 32 H 4.796138 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889310 34 H 2.646589 4.486132 5.144081 5.965869 4.132300 35 H 6.302708 4.869320 5.724863 4.861530 6.450922 36 H 5.962123 5.803428 4.326554 6.374325 6.414027 37 H 6.875398 4.699026 5.950028 5.372817 7.496384 38 H 3.673157 5.579500 5.078937 5.530390 3.132636 39 H 4.561118 7.205006 3.375561 7.307943 4.113680 40 H 4.628861 8.526015 2.163880 9.961494 5.923761 41 H 5.526697 9.388179 2.146381 9.745329 5.212953 42 H 1.080777 6.913455 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441356 44 H 3.134276 8.478482 5.777513 8.573172 1.081169 45 H 9.129557 2.740622 11.320889 2.164255 9.571467 46 H 7.305516 4.027151 8.744229 2.147713 6.984392 47 H 10.875712 5.078810 13.146374 3.409895 10.940114 48 H 9.419716 5.892392 11.023349 3.410798 8.786279 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889231 6.811797 6.127473 6.989192 34 H 7.010733 6.408469 8.228723 7.720494 8.544544 35 H 6.183978 4.658817 7.121703 5.839229 6.976736 36 H 7.659738 6.338586 8.713613 7.572279 8.678388 37 H 6.511577 5.577236 7.608507 6.821600 7.746679 38 H 6.870222 5.151952 7.714894 6.226471 7.437778 39 H 8.702326 6.877810 9.572999 7.942251 9.238213 40 H 11.146306 10.185173 12.371090 11.508811 12.540434 41 H 11.132324 9.362308 12.046869 10.424761 11.728066 42 H 9.267904 8.513046 10.394506 9.725275 10.605121 43 H 2.929415 4.310472 4.261211 5.311818 5.293566 44 H 9.747155 8.184614 10.470870 9.027852 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305282 0.000000 34 H 9.906939 2.580051 1.778741 0.000000 35 H 8.216293 3.061734 4.281752 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302694 4.507414 4.623817 3.485582 40 H 13.889911 4.520847 6.126348 4.664961 6.461757 41 H 12.858351 5.800981 6.571342 6.164226 5.526219 42 H 11.887132 4.723774 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588808 5.251780 5.931970 44 H 11.133489 6.856813 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938113 7.036814 6.643055 46 H 4.598775 5.559548 4.387192 5.894393 3.816389 47 H 2.672886 8.958305 7.709245 9.076297 8.137525 48 H 2.673323 8.039370 6.611485 8.245457 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662399 2.400290 0.000000 40 H 4.973875 6.189571 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497943 5.229189 4.223848 43 H 6.849705 5.676357 6.556614 8.259970 9.370425 44 H 7.089798 8.242461 3.651738 4.471454 6.714682 45 H 7.968634 6.712015 7.407882 9.222117 11.204174 46 H 5.511462 4.978119 4.227671 5.849164 9.409801 47 H 9.698661 8.516815 8.751719 10.635865 13.286642 48 H 7.819839 7.242079 6.308658 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274575 0.000000 45 H 11.589065 9.329985 2.284375 10.237034 0.000000 46 H 8.332398 7.915438 4.775618 7.386142 4.298246 47 H 13.104343 11.234552 4.719093 11.424065 2.460390 48 H 10.350177 10.114483 6.331455 8.976915 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2865641 0.0628938 0.0602390 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3111.8214875818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. R6APFD: NTU= -4 IXU= 1 FactS= 1.050 Nuclear repulsion after empirical dispersion term = 3111.7672003078 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-72488.chk" B after Tr= 0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2640 200. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 240. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1334 231. Error on total polarization charges = 0.00931 SCF Done: E(RAPFD) = -1794.26024586 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 0.000001084 -0.000001748 -0.000001172 2 9 0.000000682 -0.000000963 0.000000896 3 9 -0.000000457 0.000000924 0.000002187 4 8 -0.000000430 0.000000668 0.000000573 5 7 0.000000388 -0.000000396 0.000001998 6 7 0.000000054 -0.000000291 -0.000001295 7 7 -0.000000038 0.000000400 0.000002396 8 7 0.000000406 -0.000000266 0.000003654 9 7 -0.000000650 0.000000819 -0.000002711 10 6 -0.000000013 0.000000101 0.000000312 11 6 0.000000056 -0.000000180 -0.000000520 12 6 0.000000355 -0.000000603 0.000001037 13 6 -0.000000188 0.000000263 0.000000961 14 6 -0.000000338 0.000000552 -0.000001108 15 6 0.000000382 -0.000000314 -0.000000924 16 6 0.000000085 -0.000000199 0.000000896 17 6 -0.000000659 0.000001008 0.000001222 18 6 0.000000343 -0.000000786 -0.000001585 19 6 0.000000158 -0.000000036 0.000001551 20 6 -0.000000741 0.000001277 0.000001623 21 6 0.000000372 -0.000000776 0.000002580 22 6 0.000000805 -0.000001219 -0.000001477 23 6 -0.000000603 0.000000690 0.000001735 24 6 0.000000247 -0.000000347 -0.000001768 25 6 -0.000000142 0.000000096 0.000002764 26 6 0.000000517 -0.000000763 -0.000002255 27 6 -0.000000275 0.000000400 -0.000001629 28 6 0.000000272 -0.000000439 -0.000002595 29 6 -0.000000449 0.000000700 -0.000001770 30 6 -0.000000239 0.000000260 -0.000002268 31 6 -0.000000542 0.000000566 -0.000002450 32 1 0.000000392 -0.000000604 -0.000000535 33 1 0.000000487 -0.000000690 0.000000731 34 1 0.000000811 -0.000001085 0.000000928 35 1 -0.000000657 0.000000904 -0.000001119 36 1 -0.000000529 0.000000774 -0.000000782 37 1 -0.000000262 0.000000319 -0.000001773 38 1 -0.000000482 0.000000675 0.000001077 39 1 -0.000000964 0.000001441 0.000001072 40 1 0.000000322 -0.000000445 0.000001573 41 1 -0.000001192 0.000001831 0.000001826 42 1 0.000000941 -0.000001207 0.000002529 43 1 0.000001199 -0.000001868 -0.000001794 44 1 -0.000000367 0.000000712 0.000003551 45 1 0.000000852 -0.000001320 -0.000002509 46 1 -0.000000539 0.000000706 -0.000001155 47 1 0.000000451 -0.000000801 -0.000002914 48 1 -0.000000905 0.000001259 -0.000001565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003654 RMS 0.000001210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000042 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= -9.09D-12 DEPred=-1.73D-11 R= 5.26D-01 Trust test= 5.26D-01 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 -1 0 0 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00205 0.00303 0.00376 0.00400 0.00598 Eigenvalues --- 0.00733 0.01012 0.01304 0.01493 0.01539 Eigenvalues --- 0.01820 0.01906 0.01966 0.02051 0.02061 Eigenvalues --- 0.02122 0.02130 0.02166 0.02167 0.02178 Eigenvalues --- 0.02187 0.02196 0.02212 0.02221 0.02234 Eigenvalues --- 0.02243 0.02257 0.02271 0.02333 0.02435 Eigenvalues --- 0.02484 0.02511 0.02784 0.04015 0.04481 Eigenvalues --- 0.04873 0.05130 0.05161 0.05600 0.05663 Eigenvalues --- 0.05687 0.05949 0.06620 0.06867 0.07101 Eigenvalues --- 0.07874 0.08070 0.08535 0.09186 0.12643 Eigenvalues --- 0.14147 0.15148 0.15595 0.15962 0.15998 Eigenvalues --- 0.16000 0.16004 0.16006 0.16009 0.16018 Eigenvalues --- 0.16057 0.16082 0.16232 0.16441 0.17217 Eigenvalues --- 0.17574 0.19970 0.20847 0.21750 0.22081 Eigenvalues --- 0.22593 0.22749 0.23180 0.23910 0.24020 Eigenvalues --- 0.24505 0.24694 0.24926 0.24989 0.25027 Eigenvalues --- 0.25201 0.25612 0.25884 0.26665 0.27457 Eigenvalues --- 0.28487 0.28787 0.29766 0.31488 0.32209 Eigenvalues --- 0.32778 0.33683 0.34202 0.34421 0.34451 Eigenvalues --- 0.34485 0.34600 0.34861 0.35303 0.35338 Eigenvalues --- 0.35362 0.35381 0.35459 0.35531 0.35554 Eigenvalues --- 0.35879 0.35922 0.36054 0.36079 0.36647 Eigenvalues --- 0.37157 0.41256 0.41946 0.42337 0.42822 Eigenvalues --- 0.43589 0.44799 0.45042 0.45432 0.45922 Eigenvalues --- 0.46517 0.46729 0.47049 0.47479 0.47691 Eigenvalues --- 0.49054 0.49338 0.49698 0.50546 0.52324 Eigenvalues --- 0.52714 0.53902 0.55199 0.57299 0.60974 Eigenvalues --- 0.63321 0.67146 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.44419128D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05009173D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30642 0.00000 0.00000 0.00000 0.00000 3.30642 R2 3.23703 -0.00000 0.00000 -0.00000 -0.00000 3.23703 R3 2.55881 0.00000 0.00000 0.00000 0.00000 2.55881 R4 2.53652 -0.00000 0.00000 -0.00000 -0.00000 2.53652 R5 2.66185 -0.00000 0.00000 -0.00000 -0.00000 2.66184 R6 1.84546 -0.00000 0.00000 -0.00000 -0.00000 1.84546 R7 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R8 2.72972 0.00000 0.00000 -0.00000 -0.00000 2.72972 R9 2.53431 -0.00000 0.00000 0.00000 0.00000 2.53432 R10 2.45122 -0.00000 0.00000 -0.00000 -0.00000 2.45122 R11 2.59958 0.00000 0.00000 0.00000 0.00000 2.59958 R12 2.50127 -0.00000 0.00000 -0.00000 -0.00000 2.50127 R13 2.50128 -0.00000 0.00000 -0.00000 -0.00000 2.50128 R14 2.55771 0.00000 0.00000 0.00000 0.00000 2.55771 R15 2.19850 -0.00000 0.00000 0.00000 0.00000 2.19850 R16 2.94159 0.00000 0.00000 0.00000 0.00000 2.94159 R17 2.92858 0.00000 0.00000 0.00000 0.00000 2.92858 R18 2.89461 0.00000 0.00000 -0.00000 -0.00000 2.89461 R19 2.89070 -0.00000 0.00000 -0.00000 -0.00000 2.89070 R20 2.83959 -0.00000 0.00000 0.00000 0.00000 2.83959 R21 2.06914 -0.00000 0.00000 -0.00000 -0.00000 2.06914 R22 2.06456 0.00000 0.00000 0.00000 0.00000 2.06456 R23 2.05759 -0.00000 0.00000 -0.00000 -0.00000 2.05759 R24 2.63659 -0.00000 0.00000 -0.00000 -0.00000 2.63659 R25 2.63779 -0.00000 0.00000 0.00000 0.00000 2.63779 R26 2.06160 -0.00000 0.00000 -0.00000 -0.00000 2.06160 R27 2.06586 -0.00000 0.00000 -0.00000 -0.00000 2.06586 R28 2.06567 -0.00000 0.00000 0.00000 0.00000 2.06567 R29 2.61869 -0.00000 0.00000 -0.00000 -0.00000 2.61869 R30 2.63034 -0.00000 0.00000 -0.00000 -0.00000 2.63034 R31 2.04916 -0.00000 0.00000 0.00000 0.00000 2.04916 R32 2.59518 0.00000 0.00000 0.00000 0.00000 2.59518 R33 2.77371 0.00000 0.00000 0.00000 0.00000 2.77371 R34 2.62439 0.00000 0.00000 0.00000 0.00000 2.62439 R35 2.04816 -0.00000 0.00000 0.00000 0.00000 2.04816 R36 2.62270 0.00000 0.00000 0.00000 0.00000 2.62270 R37 2.04958 0.00000 0.00000 0.00000 0.00000 2.04958 R38 2.04237 -0.00000 0.00000 -0.00000 -0.00000 2.04237 R39 2.04310 0.00000 0.00000 0.00000 0.00000 2.04310 R40 2.65206 0.00000 0.00000 0.00000 0.00000 2.65206 R41 2.65215 0.00000 0.00000 0.00000 0.00000 2.65215 R42 2.04311 0.00000 0.00000 0.00000 0.00000 2.04311 R43 2.61871 -0.00000 0.00000 -0.00000 -0.00000 2.61871 R44 2.05106 -0.00000 0.00000 -0.00000 -0.00000 2.05106 R45 2.61983 -0.00000 0.00000 -0.00000 -0.00000 2.61983 R46 2.04992 0.00000 0.00000 -0.00000 -0.00000 2.04992 R47 2.65168 -0.00000 0.00000 -0.00000 -0.00000 2.65168 R48 2.05082 -0.00000 0.00000 -0.00000 -0.00000 2.05082 R49 2.64995 -0.00000 0.00000 -0.00000 -0.00000 2.64995 R50 2.05101 -0.00000 0.00000 -0.00000 -0.00000 2.05101 R51 2.70003 -0.00000 0.00000 -0.00000 -0.00000 2.70003 A1 1.56161 -0.00000 0.00000 -0.00000 -0.00000 1.56161 A2 1.86033 -0.00000 0.00000 -0.00000 -0.00000 1.86033 A3 2.09134 0.00000 0.00000 0.00000 0.00000 2.09134 A4 1.91243 -0.00000 0.00000 -0.00000 -0.00000 1.91243 A5 2.26738 -0.00000 0.00000 -0.00000 -0.00000 2.26737 A6 1.95590 -0.00000 0.00000 0.00000 0.00000 1.95590 A7 1.79073 0.00000 0.00000 0.00000 0.00000 1.79073 A8 1.79033 0.00000 0.00000 0.00000 0.00000 1.79033 A9 1.87901 0.00000 0.00000 -0.00000 -0.00000 1.87901 A10 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A11 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A12 1.92262 -0.00000 0.00000 0.00000 0.00000 1.92262 A13 1.90887 -0.00000 0.00000 -0.00000 -0.00000 1.90887 A14 1.91610 0.00000 0.00000 0.00000 0.00000 1.91610 A15 1.94061 0.00000 0.00000 -0.00000 -0.00000 1.94061 A16 1.94573 -0.00000 0.00000 -0.00000 -0.00000 1.94573 A17 1.85766 -0.00000 0.00000 0.00000 0.00000 1.85766 A18 1.92562 -0.00000 0.00000 -0.00000 -0.00000 1.92562 A19 1.90790 0.00000 0.00000 0.00000 0.00000 1.90790 A20 1.88392 0.00000 0.00000 0.00000 0.00000 1.88392 A21 1.91770 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0.00000 -0.00001 -0.00001 -2.23667 D66 0.91769 -0.00000 0.00000 -0.00001 -0.00001 0.91768 D67 -0.15295 -0.00000 0.00000 -0.00001 -0.00001 -0.15296 D68 3.00140 -0.00000 0.00000 -0.00001 -0.00001 3.00139 D69 -0.00613 -0.00000 0.00000 0.00000 0.00000 -0.00613 D70 3.12727 0.00000 0.00000 0.00000 0.00000 3.12727 D71 -3.13797 -0.00000 0.00000 0.00000 0.00000 -3.13797 D72 -0.00457 0.00000 0.00000 -0.00000 -0.00000 -0.00457 D73 -3.12955 0.00000 0.00000 -0.00000 -0.00000 -3.12955 D74 0.01876 -0.00000 0.00000 -0.00000 -0.00000 0.01875 D75 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D76 -3.13237 -0.00000 0.00000 0.00000 0.00000 -3.13237 D77 3.13658 -0.00000 0.00000 -0.00000 -0.00000 3.13658 D78 -0.00255 0.00000 0.00000 -0.00000 -0.00000 -0.00255 D79 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D80 -3.13611 -0.00000 0.00000 0.00000 0.00000 -3.13611 D81 0.00091 -0.00000 0.00000 -0.00000 -0.00000 0.00091 D82 -3.14097 -0.00000 0.00000 -0.00000 -0.00000 -3.14098 D83 3.13565 -0.00000 0.00000 -0.00000 -0.00000 3.13565 D84 -0.00623 0.00000 0.00000 0.00000 0.00000 -0.00623 D85 0.00315 0.00000 0.00000 0.00000 0.00000 0.00316 D86 -3.12594 0.00000 0.00000 -0.00000 -0.00000 -3.12595 D87 3.13002 0.00000 0.00000 0.00000 0.00000 3.13003 D88 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D89 -2.96453 -0.00000 0.00000 -0.00004 -0.00004 -2.96457 D90 0.17932 -0.00000 0.00000 -0.00004 -0.00004 0.17928 D91 0.19233 -0.00000 0.00000 -0.00004 -0.00004 0.19229 D92 -2.94700 -0.00000 0.00000 -0.00004 -0.00004 -2.94704 D93 -3.14097 0.00000 0.00000 -0.00000 -0.00000 -3.14097 D94 0.00073 0.00000 0.00000 -0.00000 -0.00000 0.00073 D95 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D96 3.13984 -0.00000 0.00000 -0.00000 -0.00000 3.13984 D97 3.13909 0.00000 0.00000 0.00000 0.00000 3.13909 D98 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00261 D99 -0.00221 0.00000 0.00000 -0.00000 -0.00000 -0.00221 D100 3.13927 -0.00000 0.00000 -0.00000 -0.00000 3.13927 D101 -3.13115 -0.00000 0.00000 -0.00000 -0.00000 -3.13115 D102 0.02351 -0.00000 0.00000 -0.00000 -0.00000 0.02351 D103 0.00819 0.00000 0.00000 -0.00000 -0.00000 0.00819 D104 -3.12033 -0.00000 0.00000 -0.00000 -0.00000 -3.12034 D105 3.13284 0.00000 0.00000 0.00000 0.00000 3.13284 D106 -0.00521 0.00000 0.00000 0.00000 0.00000 -0.00521 D107 -0.00656 0.00000 0.00000 0.00000 0.00000 -0.00656 D108 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D109 -0.00430 -0.00000 0.00000 0.00000 0.00000 -0.00430 D110 -3.13950 -0.00000 0.00000 -0.00000 -0.00000 -3.13950 D111 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D112 -0.01080 0.00000 0.00000 0.00000 0.00000 -0.01080 D113 0.00107 -0.00000 0.00000 -0.00000 -0.00000 0.00107 D114 -3.13832 -0.00000 0.00000 -0.00000 -0.00000 -3.13832 D115 3.13906 0.00000 0.00000 -0.00000 -0.00000 3.13906 D116 -0.00033 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D117 -0.00132 0.00000 0.00000 0.00000 0.00000 -0.00132 D118 -3.14012 0.00000 0.00000 0.00000 0.00000 -3.14012 D119 3.13391 0.00000 0.00000 0.00000 0.00000 3.13391 D120 -0.00488 0.00000 0.00000 0.00000 0.00000 -0.00488 D121 0.00293 0.00000 0.00000 -0.00000 -0.00000 0.00293 D122 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D123 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D124 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 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 0.000028 0.000004 NO Predicted change in Energy=-1.117252D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7497 -DE/DX = 0.0 ! ! R2 R(1,22) 1.713 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3541 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3423 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4086 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3507 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4445 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3411 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2971 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3756 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3236 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3535 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1634 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5566 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5497 -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) 1.5026 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0949 -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) 1.3952 -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) 1.3857 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3919 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0844 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3733 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4678 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3888 -DE/DX = 0.0 ! ! R35 R(19,40) 1.0838 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3879 -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) 1.4034 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4035 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3858 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0854 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3864 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0848 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4032 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0852 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4023 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0853 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4288 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.4737 -DE/DX = 0.0 ! ! A2 A(10,4,38) 106.5889 -DE/DX = 0.0 ! ! A3 A(7,5,12) 119.8252 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.574 -DE/DX = 0.0 ! ! A5 A(12,5,21) 129.911 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0647 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.6014 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.5786 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.6595 -DE/DX = 0.0 ! ! A10 A(4,10,12) 108.9039 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.9386 -DE/DX = 0.0 ! ! A12 A(11,10,12) 110.1578 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.37 -DE/DX = 0.0 ! ! A14 A(12,10,13) 109.7843 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.1888 -DE/DX = 0.0 ! ! A16 A(10,11,15) 111.4822 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.4361 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.3299 -DE/DX = 0.0 ! ! A19 A(14,11,32) 109.3148 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.9408 -DE/DX = 0.0 ! ! A21 A(5,12,10) 109.8762 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.9797 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.875 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7913 -DE/DX = 0.0 ! ! A25 A(10,12,34) 112.0119 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2598 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.7788 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6488 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.5701 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.1328 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.5001 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.1805 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.7897 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6669 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.5219 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.6538 -DE/DX = 0.0 ! ! A37 A(1,15,11) 121.5389 -DE/DX = 0.0 ! ! A38 A(6,15,11) 124.8037 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2825 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.2152 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.5007 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.1587 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8681 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9721 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.7061 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.8441 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4446 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3814 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9829 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6355 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4076 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.6115 -DE/DX = 0.0 ! ! A53 A(23,20,41) 119.981 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4121 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.6817 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.9045 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1008 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.8539 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0415 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5364 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4826 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.981 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7498 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.305 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.9451 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.8212 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6031 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5743 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.7815 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.2867 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.9277 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.7889 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7867 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.424 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.7217 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.4239 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8534 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.707 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.4609 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.832 -DE/DX = 0.0 ! ! A81 A(28,30,29) 120.0543 -DE/DX = 0.0 ! ! A82 A(28,30,31) 119.9309 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0147 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.983 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9745 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.2972 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) -179.0476 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2564 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.0963 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -163.3361 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -43.9106 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 77.0273 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 172.1866 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.7854 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -58.0543 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 61.0604 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) 179.5779 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 111.3627 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -129.5226 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -11.005 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -1.2045 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) 179.2483 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -171.4688 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 8.9841 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.2472 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) 179.0727 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.0428 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.1825 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) -0.1353 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) 179.4517 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 1.0353 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.4414 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.5553 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8669 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.3511 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 70.2215 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -172.3119 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.9749 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -48.4023 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 69.0643 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.2773 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -169.15 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.6834 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 70.9816 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -48.2486 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -169.1374 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -171.16 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 69.6098 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -51.279 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -50.6612 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -169.8914 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 69.2198 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -174.9438 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 4.475 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 66.4479 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.1333 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -54.5269 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.8919 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 63.9412 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -56.2784 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -176.1955 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -60.2864 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 179.4939 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 59.5768 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8377 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9427 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9744 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 107.7894 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.4797 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -128.1519 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 52.579 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -8.7641 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.9669 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.3514 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.1794 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) -179.7924 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2616 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.3099 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 1.0746 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.1437 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.4718 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) 179.7126 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) -0.1461 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1728 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.6859 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) 0.052 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9646 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.6596 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.357 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.1809 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.1036 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.3374 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0529 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -169.8572 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 10.2722 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 11.0176 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -168.853 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9644 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0417 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.1068 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) 179.8993 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.8568 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1494 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1269 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8669 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.4018 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 1.3468 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.4693 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -178.7821 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.4985 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.2984 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.3758 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.8273 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.2464 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.8801 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.015 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.6186 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0612 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.8124 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.8548 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0189 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0757 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9154 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.5601 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.2796 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.1677 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9928 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.9578 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.1183 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758228 -1.641748 2.626066 2 9 0 -3.561106 -1.002404 1.756599 3 9 0 -6.955654 -0.902762 -1.472364 4 8 0 -0.769955 0.268940 -1.209491 5 7 0 -2.130614 1.985610 0.760057 6 7 0 1.554260 -1.071636 0.258288 7 7 0 -1.849548 2.695011 -0.354491 8 7 0 -3.718472 3.485805 0.630253 9 7 0 8.607265 0.942465 -1.740264 10 6 0 -1.496286 -0.218686 -0.105506 11 6 0 -0.874465 -1.586280 0.302045 12 6 0 -1.374061 0.792762 1.062280 13 6 0 -2.971539 -0.418624 -0.465978 14 6 0 -0.802688 -2.538973 -0.892603 15 6 0 0.487235 -1.411446 0.912907 16 6 0 -3.933903 -0.794985 0.471498 17 6 0 -3.418637 -0.215442 -1.772592 18 6 0 2.653126 -0.967869 1.079332 19 6 0 -5.274816 -0.964052 0.165438 20 6 0 -4.753963 -0.374372 -2.131853 21 6 0 -3.251875 2.459116 1.323191 22 6 0 2.408397 -1.239989 2.402976 23 6 0 -5.662022 -0.746226 -1.150348 24 6 0 3.939742 -0.572672 0.493816 25 6 0 -2.830392 3.583201 -0.386474 26 6 0 5.137020 -0.648891 1.222016 27 6 0 3.977530 -0.103059 -0.828199 28 6 0 6.339015 -0.258831 0.653333 29 6 0 5.174321 0.288177 -1.408372 30 6 0 6.362759 0.213464 -0.667789 31 6 0 7.599853 0.615112 -1.259166 32 1 0 -1.534432 -2.011544 1.065257 33 1 0 -0.322351 1.061072 1.186846 34 1 0 -1.753683 0.384208 1.997441 35 1 0 -0.131603 -2.137476 -1.653278 36 1 0 -1.793623 -2.675198 -1.333730 37 1 0 -0.427015 -3.514980 -0.574556 38 1 0 -0.980844 1.219549 -1.284102 39 1 0 -2.686659 0.069159 -2.520301 40 1 0 -5.989027 -1.252763 0.927839 41 1 0 -5.091597 -0.214710 -3.150113 42 1 0 -3.676756 2.036322 2.222525 43 1 0 3.091390 -1.215994 3.240744 44 1 0 -2.896484 4.326358 -1.168955 45 1 0 5.135851 -1.027386 2.239256 46 1 0 3.050991 -0.047879 -1.389634 47 1 0 7.261731 -0.322032 1.221107 48 1 0 5.196952 0.653398 -2.430174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.452121 0.000000 3 F 8.766254 4.686053 0.000000 4 O 4.549458 4.266677 6.301180 0.000000 5 N 4.998512 3.459426 6.050406 2.945755 0.000000 6 N 2.562240 5.330732 8.685754 3.058348 4.814231 7 N 5.872963 4.588792 6.345544 2.789690 1.350727 8 N 7.093371 4.630059 5.844644 4.735677 2.188316 9 N 9.346143 12.809365 15.674218 9.416348 11.074376 10 C 3.816991 2.888794 5.669300 1.408588 2.451631 11 C 2.840746 3.110414 6.371545 2.395309 3.813933 12 C 3.594290 2.913394 6.360299 2.408377 1.444506 13 C 4.996792 2.372391 4.137678 2.423330 2.826775 14 C 3.952532 4.121673 6.393145 2.825927 4.996651 15 C 1.749683 4.155502 7.832297 2.984761 4.291443 16 C 5.232138 1.354063 3.594606 3.737409 3.326684 17 C 6.231271 3.618674 3.615665 2.750859 3.594155 18 C 2.537153 6.251125 9.942035 4.299522 5.631087 19 C 6.550693 2.338817 2.347631 4.868724 4.352020 20 C 7.391095 4.115507 2.358297 4.139677 4.562305 21 C 5.881793 3.502226 5.730212 4.167887 1.341102 22 C 1.712962 6.009094 10.139893 5.042688 5.805712 23 C 7.502192 3.595806 1.342267 4.996638 4.856277 24 C 3.976361 7.618531 11.076303 5.078465 6.592792 25 C 7.018096 5.114145 6.190380 3.988368 2.087227 26 C 4.704354 8.721706 12.391808 6.453448 7.744192 27 C 4.966228 8.020040 10.981302 4.777277 6.647896 28 C 6.078595 9.989119 13.478927 7.367910 8.762620 29 C 6.285156 9.380316 12.188467 5.947633 7.806756 30 C 6.760330 10.287813 13.389303 7.153469 8.792988 31 C 8.185126 11.673826 14.635989 8.377111 10.031825 32 H 2.798064 2.367219 6.087575 3.310515 4.052878 33 H 3.247190 3.882278 7.411393 2.563251 2.075267 34 H 3.287760 2.290737 6.384069 3.356400 2.058563 35 H 4.398901 4.967610 6.937213 2.528889 5.178810 36 H 4.822857 3.933494 5.459607 3.119500 5.120610 37 H 3.893300 4.644335 7.088926 3.852117 5.911001 38 H 5.147893 4.565161 6.343344 0.976575 2.467267 39 H 6.424915 4.494973 4.501902 2.330641 3.839625 40 H 6.968553 2.577659 2.611100 5.841445 5.040096 41 H 8.343928 5.199874 2.600570 4.761987 5.375710 42 H 5.775822 3.076413 5.748181 4.832377 2.128835 43 H 2.450050 6.819385 11.102009 6.076151 6.608586 44 H 7.960991 6.115251 6.626659 4.581092 3.128377 45 H 4.437414 8.710375 12.648958 6.960809 8.004229 46 H 4.891118 7.384425 10.043436 3.838287 5.967016 47 H 6.783149 10.857415 14.481923 8.412196 9.682661 48 H 7.108835 9.847554 12.289218 6.102610 8.102196 6 7 8 9 10 6 N 0.000000 7 N 5.113613 0.000000 8 N 6.979279 2.255649 0.000000 9 N 7.602348 10.692836 12.806707 0.000000 10 C 3.188370 2.945576 4.382090 10.300604 0.000000 11 C 2.483039 4.439739 5.824272 10.023412 1.556622 12 C 3.563348 2.419066 3.596581 10.368391 1.549738 13 C 4.629670 3.311498 4.123615 11.727961 1.531760 14 C 3.005467 5.364706 6.864316 10.069069 2.546435 15 C 1.297128 4.891814 6.461496 8.860875 2.528675 16 C 5.499267 4.148116 4.289146 12.852686 2.570415 17 C 5.439416 3.597748 4.422985 12.081561 2.544528 18 C 1.375640 5.978847 7.786793 6.859392 4.379810 19 C 6.830554 5.039001 4.737034 14.141382 3.860864 20 C 6.781787 4.584295 4.858234 13.431673 3.839634 21 C 6.057983 2.199269 1.323620 12.341969 3.506265 22 C 2.314645 6.420120 7.938148 7.768881 4.752061 23 C 7.359680 5.197159 4.985782 14.380968 4.327049 24 C 2.448461 6.701735 8.668223 5.391895 5.480409 25 C 6.427161 1.323615 1.353479 11.816354 4.038951 26 C 3.734120 7.904378 9.791100 4.832196 6.778506 27 C 2.826806 6.481391 8.616001 4.833160 5.522528 28 C 4.869352 8.763188 10.732003 3.509613 7.872063 29 C 4.210901 7.499217 9.667605 3.510463 6.815524 30 C 5.062683 8.584767 10.678219 2.592191 7.890976 31 C 6.457319 9.717798 11.828578 1.163398 9.206839 32 H 3.327859 4.926119 5.931282 10.929370 2.141607 33 H 2.988701 2.716212 4.209842 9.397877 2.164735 34 H 4.010814 3.298573 3.917844 11.028660 2.202753 35 H 2.762650 5.290664 7.049925 9.266144 2.817750 36 H 4.039091 5.459047 6.746869 11.019585 2.762498 37 H 3.254077 6.374639 7.829192 10.141298 3.496985 38 H 3.749033 1.948284 4.036741 9.602952 1.929583 39 H 5.196861 3.505223 4.760683 11.354464 2.707596 40 H 7.575110 5.862131 5.262890 14.999652 4.724600 41 H 7.517908 5.176183 5.465387 13.819753 4.711254 42 H 6.393838 3.227006 2.153618 12.953663 3.906307 43 H 3.358371 7.254967 8.677316 7.739138 5.765309 44 H 7.140342 2.102550 2.149265 12.004723 4.873284 45 H 4.093163 8.329439 10.067612 5.636276 7.080758 46 H 2.450291 5.710538 7.898892 5.654725 4.728201 47 H 5.836450 9.726277 11.636735 3.489862 8.858524 48 H 4.844870 7.624291 9.842435 3.491385 7.138910 11 12 13 14 15 11 C 0.000000 12 C 2.547036 0.000000 13 C 2.520119 2.520905 0.000000 14 C 1.529693 3.904932 3.062973 0.000000 15 C 1.502646 2.888818 3.853587 2.488993 0.000000 16 C 3.164652 3.069651 1.395225 3.834941 4.485680 17 C 3.557545 3.637756 1.395858 3.607820 4.888575 18 C 3.664766 4.395264 5.858883 4.277797 2.217103 19 C 4.446224 4.371110 2.449747 4.857957 5.827529 20 C 4.737414 4.794625 2.440110 4.672667 6.149492 21 C 4.802087 2.524083 3.400162 5.990756 5.397270 22 C 3.912928 4.498503 6.152174 4.781137 2.437327 23 C 5.073050 5.064664 2.795423 5.185895 6.520192 24 C 4.923491 5.515801 6.979308 5.317813 3.577567 25 C 5.569850 3.465016 4.005102 6.469061 6.135270 26 C 6.153292 6.670687 8.285595 6.582109 4.722028 27 C 5.198005 5.745949 6.965654 5.365474 4.114060 28 C 7.343011 7.795167 9.378955 7.654599 5.969860 29 C 6.559492 7.017124 8.230596 6.632000 5.499621 30 C 7.520444 7.949032 9.357851 7.679198 6.297676 31 C 8.893682 9.271019 10.651389 8.982500 7.708059 32 H 1.094942 2.808890 2.635783 2.155655 2.114347 33 H 2.845377 1.092520 3.455361 4.185111 2.616069 34 H 2.744123 1.088832 2.862891 4.219210 3.069576 35 H 2.163088 4.183808 3.525531 1.090954 2.737770 36 H 2.169414 4.235994 2.689351 1.093208 3.441913 37 H 2.165301 4.704548 4.009216 1.093104 2.733726 38 H 3.224881 2.417079 2.704775 3.783054 3.728839 39 H 3.740342 3.883477 2.130571 3.605703 4.904356 40 H 5.163487 5.049769 3.426916 5.645039 6.478223 41 H 5.619858 5.707830 3.426486 5.375248 7.004547 42 H 4.966318 2.862693 3.708387 6.236795 5.562465 43 H 4.949856 5.359204 7.150853 5.830839 3.498379 44 H 6.419633 4.447750 4.797360 7.182834 6.978975 45 H 6.339483 6.861280 8.568468 6.881837 4.849364 46 H 4.542869 5.128318 6.104216 4.615563 3.705922 47 H 8.284968 8.708898 10.371856 8.626555 6.868450 48 H 7.024477 7.442773 8.469447 6.967857 6.133613 16 17 18 19 20 16 C 0.000000 17 C 2.374301 0.000000 18 C 6.617273 6.750254 0.000000 19 C 1.385750 2.785996 7.980443 0.000000 20 C 2.761675 1.391914 8.094994 2.428283 0.000000 21 C 3.432159 4.094502 6.831744 4.141348 4.714049 22 C 6.644803 7.241505 1.373309 8.007151 8.521348 23 C 2.370476 2.387822 8.611753 1.388766 1.387875 24 C 7.876815 7.707786 1.467783 9.228709 9.083720 25 C 4.595907 4.086202 7.275286 5.192044 4.733799 26 C 9.103091 9.074956 2.508353 10.470053 10.447744 27 C 8.047282 7.457063 2.478026 9.345294 8.832446 28 C 10.288507 10.054788 3.777563 11.645447 11.437866 29 C 9.363060 8.615406 3.758024 10.640931 9.976634 30 C 10.408467 9.852932 4.267242 11.726634 11.228114 31 C 11.747812 11.061670 5.696007 13.049151 12.424067 32 H 2.755001 3.850922 4.315681 3.987152 4.823611 33 H 4.123103 4.469312 3.603002 5.447137 5.719567 34 H 2.910731 4.164709 4.700107 4.191946 5.160251 35 H 4.557899 3.809599 4.073064 5.580080 4.970291 36 H 3.372662 2.980548 5.339609 4.158633 3.833330 37 H 4.559700 4.612163 4.325551 5.527748 5.568759 38 H 3.982592 2.870655 4.855548 5.030654 4.182786 39 H 3.354582 1.084370 6.522736 3.870307 2.149735 40 H 2.154378 3.869789 8.648175 1.083839 3.414480 41 H 3.846172 2.167109 8.856421 3.404109 1.084593 42 H 3.338940 4.593259 7.099258 3.973367 5.092389 43 H 7.563116 8.277385 2.219312 8.917084 9.545822 44 H 5.476812 4.611396 7.992609 5.951933 5.145315 45 H 9.243344 9.483324 2.740965 10.615399 10.832426 46 H 7.267098 6.483118 2.664671 8.519194 7.846961 47 H 11.230664 11.092514 4.655797 12.597286 12.474855 48 H 9.689686 8.684220 4.627762 10.909228 10.008298 21 22 23 24 25 21 C 0.000000 22 C 6.847480 0.000000 23 C 4.711839 8.831850 0.000000 24 C 7.848500 2.536774 9.743063 0.000000 25 C 2.089060 7.647816 5.229299 7.992553 0.000000 26 C 8.946704 3.031410 11.056985 1.403410 9.163924 27 C 7.966022 3.767663 9.666355 1.403456 7.754445 28 C 9.991051 4.412899 12.145605 2.424964 9.996020 29 C 9.120043 4.950960 10.888659 2.425607 8.716472 30 C 10.072147 5.213358 12.072665 2.799705 9.795319 31 C 11.306145 6.618451 13.332007 4.228497 10.879391 32 H 4.796138 4.234464 4.852519 5.688890 5.923529 33 H 3.248881 3.772378 6.102532 4.616800 3.889310 34 H 2.646589 4.486132 5.144081 5.965869 4.132300 35 H 6.302708 4.869320 5.724863 4.861530 6.450922 36 H 5.962123 5.803428 4.326554 6.374325 6.414027 37 H 6.875398 4.699026 5.950028 5.372817 7.496384 38 H 3.673157 5.579500 5.078937 5.530390 3.132636 39 H 4.561118 7.205006 3.375561 7.307943 4.113680 40 H 4.628861 8.526015 2.163880 9.961494 5.923761 41 H 5.526697 9.388179 2.146381 9.745329 5.212953 42 H 1.080777 6.913455 4.802096 8.234459 3.148975 43 H 7.577629 1.081162 9.804316 2.946044 8.441356 44 H 3.134276 8.478482 5.777513 8.573172 1.081169 45 H 9.129557 2.740622 11.320889 2.164255 9.571467 46 H 7.305516 4.027151 8.744229 2.147713 6.984392 47 H 10.875712 5.078810 13.146374 3.409895 10.940114 48 H 9.419716 5.892392 11.023349 3.410798 8.786279 26 27 28 29 30 26 C 0.000000 27 C 2.417795 0.000000 28 C 1.385762 2.792099 0.000000 29 C 2.792567 1.386353 2.430300 0.000000 30 C 2.411940 2.411480 1.403207 1.402295 0.000000 31 C 3.717460 3.717893 2.451763 2.452010 1.428793 32 H 6.810996 6.132635 8.076685 7.510987 8.385686 33 H 5.721009 4.889231 6.811797 6.127473 6.989192 34 H 7.010733 6.408469 8.228723 7.720494 8.544544 35 H 6.183978 4.658817 7.121703 5.839229 6.976736 36 H 7.659738 6.338586 8.713613 7.572279 8.678388 37 H 6.511577 5.577236 7.608507 6.821600 7.746679 38 H 6.870222 5.151952 7.714894 6.226471 7.437778 39 H 8.702326 6.877810 9.572999 7.942251 9.238213 40 H 11.146306 10.185173 12.371090 11.508811 12.540434 41 H 11.132324 9.362308 12.046869 10.424761 11.728066 42 H 9.267904 8.513046 10.394506 9.725275 10.605121 43 H 2.929415 4.310472 4.261211 5.311818 5.293566 44 H 9.747155 8.184614 10.470870 9.027852 10.143995 45 H 1.085374 3.406666 2.133877 3.877806 3.390564 46 H 3.396094 1.084771 3.876767 2.149841 3.399584 47 H 2.149705 3.877317 1.085250 3.412301 2.159360 48 H 3.877891 2.150707 3.412401 1.085346 2.158390 31 32 33 34 35 31 C 0.000000 32 H 9.784550 0.000000 33 H 8.303202 3.305282 0.000000 34 H 9.906939 2.580051 1.778741 0.000000 35 H 8.216293 3.061734 4.281752 4.724170 0.000000 36 H 9.953346 2.502550 4.741061 4.523081 1.775829 37 H 9.053009 2.485091 4.904462 4.855809 1.774381 38 H 8.601995 4.033102 2.562091 3.473269 3.482402 39 H 10.377902 4.302694 4.507414 4.623817 3.485582 40 H 13.889911 4.520847 6.126348 4.664961 6.461757 41 H 12.858351 5.800981 6.571342 6.164226 5.526219 42 H 11.887132 4.723774 3.643594 2.545261 6.708990 43 H 6.627848 5.173382 4.588808 5.251780 5.931970 44 H 11.133489 6.856813 4.778917 5.183879 7.047005 45 H 4.583455 6.843940 5.938113 7.036814 6.643055 46 H 4.598775 5.559548 4.387192 5.894393 3.816389 47 H 2.672886 8.958305 7.709245 9.076297 8.137525 48 H 2.673323 8.039370 6.611485 8.245457 6.065150 36 37 38 39 40 36 H 0.000000 37 H 1.774598 0.000000 38 H 3.978961 4.819331 0.000000 39 H 3.120410 4.662399 2.400290 0.000000 40 H 4.973875 6.189571 6.007239 4.954067 0.000000 41 H 4.497764 6.267663 4.736813 2.502194 4.302630 42 H 6.196092 7.014373 4.497943 5.229189 4.223848 43 H 6.849705 5.676357 6.556614 8.259970 9.370425 44 H 7.089798 8.242461 3.651738 4.471454 6.714682 45 H 7.968634 6.712015 7.407882 9.222117 11.204174 46 H 5.511462 4.978119 4.227671 5.849164 9.409801 47 H 9.698661 8.516815 8.751719 10.635865 13.286642 48 H 7.819839 7.242079 6.308658 7.905743 11.833674 41 42 43 44 45 41 H 0.000000 42 H 5.994511 0.000000 43 H 10.431055 7.577740 0.000000 44 H 5.418930 4.165960 9.274575 0.000000 45 H 11.589065 9.329985 2.284375 10.237034 0.000000 46 H 8.332398 7.915438 4.775618 7.386142 4.298246 47 H 13.104343 11.234552 4.719093 11.424065 2.460390 48 H 10.350177 10.114483 6.331455 8.976915 4.963098 46 47 48 46 H 0.000000 47 H 4.962002 0.000000 48 H 2.485893 4.306580 0.000000 Symmetry turned off by external request. 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virt. eigenvalues -- 2.90080 2.91676 2.91753 2.94153 2.94800 Alpha virt. eigenvalues -- 2.97756 2.98211 3.02251 3.04987 3.05325 Alpha virt. eigenvalues -- 3.05743 3.06970 3.08942 3.11127 3.13022 Alpha virt. eigenvalues -- 3.14339 3.18563 3.19509 3.19868 3.20219 Alpha virt. eigenvalues -- 3.24470 3.25983 3.27048 3.31153 3.32352 Alpha virt. eigenvalues -- 3.36012 3.36702 3.39523 3.40767 3.46491 Alpha virt. eigenvalues -- 3.47343 3.47999 3.48535 3.50874 3.52557 Alpha virt. eigenvalues -- 3.54687 3.56592 3.57905 3.78676 3.82167 Alpha virt. eigenvalues -- 3.84366 3.97540 4.04173 4.06700 4.09333 Alpha virt. eigenvalues -- 4.10189 4.11079 4.14862 4.16401 4.16560 Alpha virt. eigenvalues -- 4.19081 4.19660 4.24661 4.29060 4.32956 Alpha virt. eigenvalues -- 4.37529 4.38482 4.42831 4.43503 4.44942 Alpha virt. eigenvalues -- 4.45306 4.49704 4.53405 4.61646 4.64838 Alpha virt. eigenvalues -- 4.65408 4.77035 4.88033 4.91754 5.32057 Alpha virt. eigenvalues -- 5.73700 Condensed to atoms (all 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-0.281935 6 N -0.460764 7 N -0.326392 8 N -0.509993 9 N -0.533917 10 C 0.217602 11 C -0.150907 12 C -0.119709 13 C -0.012208 14 C -0.382041 15 C 0.036487 16 C 0.339952 17 C -0.149755 18 C 0.254459 19 C -0.240560 20 C -0.190681 21 C 0.272823 22 C -0.391775 23 C 0.362004 24 C 0.054372 25 C 0.209049 26 C -0.156461 27 C -0.146231 28 C -0.117450 29 C -0.111681 30 C 0.039942 31 C 0.278491 32 H 0.162842 33 H 0.198109 34 H 0.182917 35 H 0.164031 36 H 0.144123 37 H 0.145025 38 H 0.349379 39 H 0.162464 40 H 0.178621 41 H 0.165486 42 H 0.196282 43 H 0.200168 44 H 0.173983 45 H 0.156730 46 H 0.168063 47 H 0.171337 48 H 0.170894 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.304155 2 F -0.302025 3 F -0.297319 4 O -0.228606 5 N -0.281935 6 N -0.460764 7 N -0.326392 8 N -0.509993 9 N -0.533917 10 C 0.217602 11 C 0.011935 12 C 0.261317 13 C -0.012208 14 C 0.071138 15 C 0.036487 16 C 0.339952 17 C 0.012708 18 C 0.254459 19 C -0.061939 20 C -0.025195 21 C 0.469104 22 C -0.191607 23 C 0.362004 24 C 0.054372 25 C 0.383033 26 C 0.000268 27 C 0.021831 28 C 0.053887 29 C 0.059213 30 C 0.039942 31 C 0.278491 Electronic spatial extent (au): = 17213.3911 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1255 Y= -3.1216 Z= 5.2740 Tot= 7.9894 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0997 YY= -189.1438 ZZ= -165.5381 XY= -4.1525 XZ= 26.1362 YZ= -5.8269 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5058 YY= 12.4501 ZZ= 36.0557 XY= -4.1525 XZ= 26.1362 YZ= -5.8269 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -590.3444 YYY= 16.1443 ZZZ= -37.6581 XYY= 8.0179 XXY= -143.9770 XXZ= 230.2068 XZZ= -32.6498 YZZ= 15.6126 YYZ= -34.2305 XYZ= 22.9730 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25250.5110 YYYY= -2722.3936 ZZZZ= -1971.8336 XXXY= -546.7969 XXXZ= 1710.5473 YYYX= 406.9850 YYYZ= 84.2246 ZZZX= 75.0397 ZZZY= 163.2304 XXYY= -3818.5383 XXZZ= -3400.4596 YYZZ= -783.0575 XXYZ= 92.9292 YYXZ= 59.1833 ZZXY= -21.2894 N-N= 3.111767200308D+03 E-N=-1.042367476801D+04 KE= 1.781281556471D+03 AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Wed Jun 7 12:51:05 2023. Job cpu time: 1 days 17 hours 17 minutes 45.0 seconds. Elapsed time: 0 days 10 hours 20 minutes 11.3 seconds. File lengths (MBytes): RWF= 394 Int= 0 D2E= 0 Chk= 29 Scr= 1